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<div class="local-toc"><ul>
<li><a class="reference internal" href="#">pymatgen.io namespace</a><ul>
<li><a class="reference internal" href="#subpackages">Subpackages</a></li>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.adf">pymatgen.io.adf module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfInput"><code class="docutils literal notranslate"><span class="pre">AdfInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfInput.write_file"><code class="docutils literal notranslate"><span class="pre">AdfInput.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfInputError"><code class="docutils literal notranslate"><span class="pre">AdfInputError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey"><code class="docutils literal notranslate"><span class="pre">AdfKey</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.add_option"><code class="docutils literal notranslate"><span class="pre">AdfKey.add_option()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.add_subkey"><code class="docutils literal notranslate"><span class="pre">AdfKey.add_subkey()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.as_dict"><code class="docutils literal notranslate"><span class="pre">AdfKey.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.block_keys"><code class="docutils literal notranslate"><span class="pre">AdfKey.block_keys</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.from_dict"><code class="docutils literal notranslate"><span class="pre">AdfKey.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.from_str"><code class="docutils literal notranslate"><span class="pre">AdfKey.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.has_option"><code class="docutils literal notranslate"><span class="pre">AdfKey.has_option()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.has_subkey"><code class="docutils literal notranslate"><span class="pre">AdfKey.has_subkey()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.is_block_key"><code class="docutils literal notranslate"><span class="pre">AdfKey.is_block_key()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.key"><code class="docutils literal notranslate"><span class="pre">AdfKey.key</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.remove_option"><code class="docutils literal notranslate"><span class="pre">AdfKey.remove_option()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.remove_subkey"><code class="docutils literal notranslate"><span class="pre">AdfKey.remove_subkey()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfKey.sub_keys"><code class="docutils literal notranslate"><span class="pre">AdfKey.sub_keys</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput"><code class="docutils literal notranslate"><span class="pre">AdfOutput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.is_failed"><code class="docutils literal notranslate"><span class="pre">AdfOutput.is_failed</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.is_internal_crash"><code class="docutils literal notranslate"><span class="pre">AdfOutput.is_internal_crash</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.error"><code class="docutils literal notranslate"><span class="pre">AdfOutput.error</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.run_type"><code class="docutils literal notranslate"><span class="pre">AdfOutput.run_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.final_energy"><code class="docutils literal notranslate"><span class="pre">AdfOutput.final_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.final_structure"><code class="docutils literal notranslate"><span class="pre">AdfOutput.final_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.energies"><code class="docutils literal notranslate"><span class="pre">AdfOutput.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.structures"><code class="docutils literal notranslate"><span class="pre">AdfOutput.structures</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.frequencies"><code class="docutils literal notranslate"><span class="pre">AdfOutput.frequencies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.normal_modes"><code class="docutils literal notranslate"><span class="pre">AdfOutput.normal_modes</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutput.freq_type"><code class="docutils literal notranslate"><span class="pre">AdfOutput.freq_type</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfOutputError"><code class="docutils literal notranslate"><span class="pre">AdfOutputError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask"><code class="docutils literal notranslate"><span class="pre">AdfTask</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.as_dict"><code class="docutils literal notranslate"><span class="pre">AdfTask.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.from_dict"><code class="docutils literal notranslate"><span class="pre">AdfTask.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.get_default_basis_set"><code class="docutils literal notranslate"><span class="pre">AdfTask.get_default_basis_set()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.get_default_geo"><code class="docutils literal notranslate"><span class="pre">AdfTask.get_default_geo()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.get_default_scf"><code class="docutils literal notranslate"><span class="pre">AdfTask.get_default_scf()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.get_default_units"><code class="docutils literal notranslate"><span class="pre">AdfTask.get_default_units()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.get_default_xc"><code class="docutils literal notranslate"><span class="pre">AdfTask.get_default_xc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.operations"><code class="docutils literal notranslate"><span class="pre">AdfTask.operations</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.ase">pymatgen.io.ase module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.ase.AseAtomsAdaptor"><code class="docutils literal notranslate"><span class="pre">AseAtomsAdaptor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.ase.AseAtomsAdaptor.get_atoms"><code class="docutils literal notranslate"><span class="pre">AseAtomsAdaptor.get_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.ase.AseAtomsAdaptor.get_molecule"><code class="docutils literal notranslate"><span class="pre">AseAtomsAdaptor.get_molecule()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.ase.AseAtomsAdaptor.get_structure"><code class="docutils literal notranslate"><span class="pre">AseAtomsAdaptor.get_structure()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms"><code class="docutils literal notranslate"><span class="pre">MSONAtoms</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms.as_dict"><code class="docutils literal notranslate"><span class="pre">MSONAtoms.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms.from_dict"><code class="docutils literal notranslate"><span class="pre">MSONAtoms.from_dict()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.atat">pymatgen.io.atat module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.atat.Mcsqs"><code class="docutils literal notranslate"><span class="pre">Mcsqs</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.atat.Mcsqs.structure_from_str"><code class="docutils literal notranslate"><span class="pre">Mcsqs.structure_from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.atat.Mcsqs.to_str"><code class="docutils literal notranslate"><span class="pre">Mcsqs.to_str()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.babel">pymatgen.io.babel module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.add_hydrogen"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.add_hydrogen()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.confab_conformers"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.confab_conformers()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.from_file"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.from_molecule_graph()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.from_str"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.gen3d_conformer()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.localopt"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.localopt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.make3d"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.make3d()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.openbabel_mol"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.openbabel_mol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.pybel_mol"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.pybel_mol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.pymatgen_mol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.remove_bond"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.remove_bond()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.rotor_conformer"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.rotor_conformer()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.babel.BabelMolAdaptor.write_file"><code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor.write_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.cif">pymatgen.io.cif module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.cif.CifBlock"><code class="docutils literal notranslate"><span class="pre">CifBlock</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cif.CifBlock.from_str"><code class="docutils literal notranslate"><span class="pre">CifBlock.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifBlock.max_len"><code class="docutils literal notranslate"><span class="pre">CifBlock.max_len</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifFile"><code class="docutils literal notranslate"><span class="pre">CifFile</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cif.CifFile.from_file"><code class="docutils literal notranslate"><span class="pre">CifFile.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifFile.from_str"><code class="docutils literal notranslate"><span class="pre">CifFile.from_str()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser"><code class="docutils literal notranslate"><span class="pre">CifParser</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.as_dict"><code class="docutils literal notranslate"><span class="pre">CifParser.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.check"><code class="docutils literal notranslate"><span class="pre">CifParser.check()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.from_str"><code class="docutils literal notranslate"><span class="pre">CifParser.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.get_bibtex_string"><code class="docutils literal notranslate"><span class="pre">CifParser.get_bibtex_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.get_lattice"><code class="docutils literal notranslate"><span class="pre">CifParser.get_lattice()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.get_lattice_no_exception"><code class="docutils literal notranslate"><span class="pre">CifParser.get_lattice_no_exception()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.get_magsymops"><code class="docutils literal notranslate"><span class="pre">CifParser.get_magsymops()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.get_structures"><code class="docutils literal notranslate"><span class="pre">CifParser.get_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.get_symops"><code class="docutils literal notranslate"><span class="pre">CifParser.get_symops()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.has_errors"><code class="docutils literal notranslate"><span class="pre">CifParser.has_errors</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifParser.parse_structures"><code class="docutils literal notranslate"><span class="pre">CifParser.parse_structures()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifWriter"><code class="docutils literal notranslate"><span class="pre">CifWriter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cif.CifWriter.cif_file"><code class="docutils literal notranslate"><span class="pre">CifWriter.cif_file</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cif.CifWriter.write_file"><code class="docutils literal notranslate"><span class="pre">CifWriter.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cif.str2float"><code class="docutils literal notranslate"><span class="pre">str2float()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.common">pymatgen.io.common module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.common.PMGDir"><code class="docutils literal notranslate"><span class="pre">PMGDir</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.common.PMGDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">PMGDir.FILE_MAPPINGS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.PMGDir.get_files_by_name"><code class="docutils literal notranslate"><span class="pre">PMGDir.get_files_by_name()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.PMGDir.reset"><code class="docutils literal notranslate"><span class="pre">PMGDir.reset()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData"><code class="docutils literal notranslate"><span class="pre">VolumetricData</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.structure"><code class="docutils literal notranslate"><span class="pre">VolumetricData.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">VolumetricData.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.dim"><code class="docutils literal notranslate"><span class="pre">VolumetricData.dim</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.data"><code class="docutils literal notranslate"><span class="pre">VolumetricData.data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.ngridpts"><code class="docutils literal notranslate"><span class="pre">VolumetricData.ngridpts</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.copy"><code class="docutils literal notranslate"><span class="pre">VolumetricData.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.from_cube"><code class="docutils literal notranslate"><span class="pre">VolumetricData.from_cube()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.from_hdf5"><code class="docutils literal notranslate"><span class="pre">VolumetricData.from_hdf5()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.get_average_along_axis"><code class="docutils literal notranslate"><span class="pre">VolumetricData.get_average_along_axis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.get_axis_grid"><code class="docutils literal notranslate"><span class="pre">VolumetricData.get_axis_grid()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.get_integrated_diff"><code class="docutils literal notranslate"><span class="pre">VolumetricData.get_integrated_diff()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.linear_add"><code class="docutils literal notranslate"><span class="pre">VolumetricData.linear_add()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.linear_slice"><code class="docutils literal notranslate"><span class="pre">VolumetricData.linear_slice()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.scale"><code class="docutils literal notranslate"><span class="pre">VolumetricData.scale()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.spin_data"><code class="docutils literal notranslate"><span class="pre">VolumetricData.spin_data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.to_cube"><code class="docutils literal notranslate"><span class="pre">VolumetricData.to_cube()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.to_hdf5"><code class="docutils literal notranslate"><span class="pre">VolumetricData.to_hdf5()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.value_at"><code class="docutils literal notranslate"><span class="pre">VolumetricData.value_at()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.core">pymatgen.io.core module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.core.InputFile"><code class="docutils literal notranslate"><span class="pre">InputFile</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.core.InputFile.from_file"><code class="docutils literal notranslate"><span class="pre">InputFile.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.core.InputFile.from_str"><code class="docutils literal notranslate"><span class="pre">InputFile.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.core.InputFile.get_str"><code class="docutils literal notranslate"><span class="pre">InputFile.get_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.core.InputFile.write_file"><code class="docutils literal notranslate"><span class="pre">InputFile.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.core.InputGenerator"><code class="docutils literal notranslate"><span class="pre">InputGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.core.InputGenerator.get_input_set"><code class="docutils literal notranslate"><span class="pre">InputGenerator.get_input_set()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.core.InputSet"><code class="docutils literal notranslate"><span class="pre">InputSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.core.InputSet.from_directory"><code class="docutils literal notranslate"><span class="pre">InputSet.from_directory()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.core.InputSet.validate"><code class="docutils literal notranslate"><span class="pre">InputSet.validate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.core.InputSet.write_input"><code class="docutils literal notranslate"><span class="pre">InputSet.write_input()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.core.ParseError"><code class="docutils literal notranslate"><span class="pre">ParseError</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.cssr">pymatgen.io.cssr module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.cssr.Cssr"><code class="docutils literal notranslate"><span class="pre">Cssr</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cssr.Cssr.from_file"><code class="docutils literal notranslate"><span class="pre">Cssr.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cssr.Cssr.from_str"><code class="docutils literal notranslate"><span class="pre">Cssr.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cssr.Cssr.write_file"><code class="docutils literal notranslate"><span class="pre">Cssr.write_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.fiesta">pymatgen.io.fiesta module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.fiesta.BSEOutput"><code class="docutils literal notranslate"><span class="pre">BSEOutput</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.BasisSetReader"><code class="docutils literal notranslate"><span class="pre">BasisSetReader</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set"><code class="docutils literal notranslate"><span class="pre">BasisSetReader.infos_on_basis_set()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.BasisSetReader.set_n_nlmo"><code class="docutils literal notranslate"><span class="pre">BasisSetReader.set_n_nlmo()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput"><code class="docutils literal notranslate"><span class="pre">FiestaInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.as_dict"><code class="docutils literal notranslate"><span class="pre">FiestaInput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run"><code class="docutils literal notranslate"><span class="pre">FiestaInput.dump_bse_data_in_gw_run()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run"><code class="docutils literal notranslate"><span class="pre">FiestaInput.dump_tddft_data_in_gw_run()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.from_dict"><code class="docutils literal notranslate"><span class="pre">FiestaInput.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.from_file"><code class="docutils literal notranslate"><span class="pre">FiestaInput.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.from_str"><code class="docutils literal notranslate"><span class="pre">FiestaInput.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.infos_on_system"><code class="docutils literal notranslate"><span class="pre">FiestaInput.infos_on_system</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder"><code class="docutils literal notranslate"><span class="pre">FiestaInput.make_full_bse_densities_folder()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.molecule"><code class="docutils literal notranslate"><span class="pre">FiestaInput.molecule</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set"><code class="docutils literal notranslate"><span class="pre">FiestaInput.set_auxiliary_basis_set()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.set_bse_options"><code class="docutils literal notranslate"><span class="pre">FiestaInput.set_bse_options()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.set_gw_options"><code class="docutils literal notranslate"><span class="pre">FiestaInput.set_gw_options()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaInput.write_file"><code class="docutils literal notranslate"><span class="pre">FiestaInput.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaOutput"><code class="docutils literal notranslate"><span class="pre">FiestaOutput</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaRun"><code class="docutils literal notranslate"><span class="pre">FiestaRun</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaRun.as_dict"><code class="docutils literal notranslate"><span class="pre">FiestaRun.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaRun.bse_run"><code class="docutils literal notranslate"><span class="pre">FiestaRun.bse_run()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaRun.from_dict"><code class="docutils literal notranslate"><span class="pre">FiestaRun.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.FiestaRun.run"><code class="docutils literal notranslate"><span class="pre">FiestaRun.run()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.Nwchem2Fiesta"><code class="docutils literal notranslate"><span class="pre">Nwchem2Fiesta</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.fiesta.Nwchem2Fiesta.as_dict"><code class="docutils literal notranslate"><span class="pre">Nwchem2Fiesta.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.Nwchem2Fiesta.from_dict"><code class="docutils literal notranslate"><span class="pre">Nwchem2Fiesta.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.fiesta.Nwchem2Fiesta.run"><code class="docutils literal notranslate"><span class="pre">Nwchem2Fiesta.run()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.gaussian">pymatgen.io.gaussian module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput"><code class="docutils literal notranslate"><span class="pre">GaussianInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.as_dict"><code class="docutils literal notranslate"><span class="pre">GaussianInput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.from_dict"><code class="docutils literal notranslate"><span class="pre">GaussianInput.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.from_file"><code class="docutils literal notranslate"><span class="pre">GaussianInput.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.from_str"><code class="docutils literal notranslate"><span class="pre">GaussianInput.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.get_cart_coords"><code class="docutils literal notranslate"><span class="pre">GaussianInput.get_cart_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.get_zmatrix"><code class="docutils literal notranslate"><span class="pre">GaussianInput.get_zmatrix()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.molecule"><code class="docutils literal notranslate"><span class="pre">GaussianInput.molecule</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.to_str"><code class="docutils literal notranslate"><span class="pre">GaussianInput.to_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput.write_file"><code class="docutils literal notranslate"><span class="pre">GaussianInput.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput"><code class="docutils literal notranslate"><span class="pre">GaussianOutput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.structures"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.structures</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.structures_input_orientation"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.structures_input_orientation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.opt_structures"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.opt_structures</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.energies"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.eigenvalues"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.eigenvalues</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.MO_coefficients"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.MO_coefficients</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.cart_forces"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.cart_forces</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.frequencies"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.frequencies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.hessian"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.hessian</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.properly_terminated"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.properly_terminated</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.is_pcm"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.is_pcm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.is_spin"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.is_spin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.stationary_type"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.stationary_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.corrections"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.corrections</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.functional"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.functional</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.basis_set"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.basis_set</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.route"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.route</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.dieze_tag"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.dieze_tag</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.link0"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.link0</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.charge"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.spin_multiplicity"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.spin_multiplicity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.num_basis_func"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.num_basis_func</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.electrons"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.pcm"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.pcm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.errors"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.errors</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.Mulliken_charges"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.Mulliken_charges</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.eigenvectors"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.eigenvectors</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.molecular_orbital"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.molecular_orbital</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.atom_basis_labels"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.atom_basis_labels</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.resumes"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.resumes</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.title"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.title</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.standard_orientation"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.standard_orientation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.bond_orders"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.bond_orders</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.to_input"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.to_input()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.read_scan"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.read_scan()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.get_scan_plot"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.get_scan_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.save_scan_plot"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.save_scan_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.as_dict"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.final_energy"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.final_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.final_structure"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.final_structure</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.get_scan_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.get_spectre_plot"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.get_spectre_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.read_excitation_energies"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.read_excitation_energies()</span></code></a></li>
<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.read_scan()</span></code></a></li>
<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.save_scan_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.GaussianOutput.save_spectre_plot"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.save_spectre_plot()</span></code></a></li>
<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">GaussianOutput.to_input()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.gaussian.read_route_line"><code class="docutils literal notranslate"><span class="pre">read_route_line()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.icet">pymatgen.io.icet module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.icet.IcetSQS"><code class="docutils literal notranslate"><span class="pre">IcetSQS</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.icet.IcetSQS.enumerate_sqs_structures"><code class="docutils literal notranslate"><span class="pre">IcetSQS.enumerate_sqs_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.icet.IcetSQS.get_icet_sqs_obj"><code class="docutils literal notranslate"><span class="pre">IcetSQS.get_icet_sqs_obj()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures"><code class="docutils literal notranslate"><span class="pre">IcetSQS.monte_carlo_sqs_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.icet.IcetSQS.run"><code class="docutils literal notranslate"><span class="pre">IcetSQS.run()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.icet.IcetSQS.sqs_kwarg_names"><code class="docutils literal notranslate"><span class="pre">IcetSQS.sqs_kwarg_names</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.icet.IcetSQS.sqs_methods"><code class="docutils literal notranslate"><span class="pre">IcetSQS.sqs_methods</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.jarvis">pymatgen.io.jarvis module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor"><code class="docutils literal notranslate"><span class="pre">JarvisAtomsAdaptor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms"><code class="docutils literal notranslate"><span class="pre">JarvisAtomsAdaptor.get_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure"><code class="docutils literal notranslate"><span class="pre">JarvisAtomsAdaptor.get_structure()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.lmto">pymatgen.io.lmto module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCopl"><code class="docutils literal notranslate"><span class="pre">LMTOCopl</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCopl.cohp_data"><code class="docutils literal notranslate"><span class="pre">LMTOCopl.cohp_data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCopl.efermi"><code class="docutils literal notranslate"><span class="pre">LMTOCopl.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCopl.energies"><code class="docutils literal notranslate"><span class="pre">LMTOCopl.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCopl.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">LMTOCopl.is_spin_polarized</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCtrl"><code class="docutils literal notranslate"><span class="pre">LMTOCtrl</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCtrl.as_dict"><code class="docutils literal notranslate"><span class="pre">LMTOCtrl.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCtrl.from_dict"><code class="docutils literal notranslate"><span class="pre">LMTOCtrl.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCtrl.from_file"><code class="docutils literal notranslate"><span class="pre">LMTOCtrl.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCtrl.from_str"><code class="docutils literal notranslate"><span class="pre">LMTOCtrl.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCtrl.get_str"><code class="docutils literal notranslate"><span class="pre">LMTOCtrl.get_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lmto.LMTOCtrl.write_file"><code class="docutils literal notranslate"><span class="pre">LMTOCtrl.write_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.multiwfn">pymatgen.io.multiwfn module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.multiwfn.add_atoms"><code class="docutils literal notranslate"><span class="pre">add_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.multiwfn.extract_info_from_cp_text"><code class="docutils literal notranslate"><span class="pre">extract_info_from_cp_text()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.multiwfn.get_qtaim_descs"><code class="docutils literal notranslate"><span class="pre">get_qtaim_descs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.multiwfn.map_atoms_cps"><code class="docutils literal notranslate"><span class="pre">map_atoms_cps()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.multiwfn.match_atom_cp"><code class="docutils literal notranslate"><span class="pre">match_atom_cp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.multiwfn.parse_cp"><code class="docutils literal notranslate"><span class="pre">parse_cp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.multiwfn.process_multiwfn_qtaim"><code class="docutils literal notranslate"><span class="pre">process_multiwfn_qtaim()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.multiwfn.separate_cps_by_type"><code class="docutils literal notranslate"><span class="pre">separate_cps_by_type()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.nwchem">pymatgen.io.nwchem module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwInput"><code class="docutils literal notranslate"><span class="pre">NwInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwInput.as_dict"><code class="docutils literal notranslate"><span class="pre">NwInput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwInput.from_dict"><code class="docutils literal notranslate"><span class="pre">NwInput.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwInput.from_file"><code class="docutils literal notranslate"><span class="pre">NwInput.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwInput.from_str"><code class="docutils literal notranslate"><span class="pre">NwInput.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwInput.molecule"><code class="docutils literal notranslate"><span class="pre">NwInput.molecule</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwInput.write_file"><code class="docutils literal notranslate"><span class="pre">NwInput.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwInputError"><code class="docutils literal notranslate"><span class="pre">NwInputError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwOutput"><code class="docutils literal notranslate"><span class="pre">NwOutput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwOutput.get_excitation_spectrum"><code class="docutils literal notranslate"><span class="pre">NwOutput.get_excitation_spectrum()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwOutput.parse_tddft"><code class="docutils literal notranslate"><span class="pre">NwOutput.parse_tddft()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwTask"><code class="docutils literal notranslate"><span class="pre">NwTask</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwTask.as_dict"><code class="docutils literal notranslate"><span class="pre">NwTask.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwTask.dft_task"><code class="docutils literal notranslate"><span class="pre">NwTask.dft_task()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwTask.esp_task"><code class="docutils literal notranslate"><span class="pre">NwTask.esp_task()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwTask.from_dict"><code class="docutils literal notranslate"><span class="pre">NwTask.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwTask.from_molecule"><code class="docutils literal notranslate"><span class="pre">NwTask.from_molecule()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwTask.operations"><code class="docutils literal notranslate"><span class="pre">NwTask.operations</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.nwchem.NwTask.theories"><code class="docutils literal notranslate"><span class="pre">NwTask.theories</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.openff">pymatgen.io.openff module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.openff.add_conformer"><code class="docutils literal notranslate"><span class="pre">add_conformer()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.openff.assign_partial_charges"><code class="docutils literal notranslate"><span class="pre">assign_partial_charges()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.openff.create_openff_mol"><code class="docutils literal notranslate"><span class="pre">create_openff_mol()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.openff.get_atom_map"><code class="docutils literal notranslate"><span class="pre">get_atom_map()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.openff.infer_openff_mol"><code class="docutils literal notranslate"><span class="pre">infer_openff_mol()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.openff.mol_graph_from_openff_mol"><code class="docutils literal notranslate"><span class="pre">mol_graph_from_openff_mol()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.openff.mol_graph_to_openff_mol"><code class="docutils literal notranslate"><span class="pre">mol_graph_to_openff_mol()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.optimade">pymatgen.io.optimade module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.optimade.OptimadeStructureAdapter"><code class="docutils literal notranslate"><span class="pre">OptimadeStructureAdapter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.optimade.OptimadeStructureAdapter.get_optimade_structure"><code class="docutils literal notranslate"><span class="pre">OptimadeStructureAdapter.get_optimade_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.optimade.OptimadeStructureAdapter.get_structure"><code class="docutils literal notranslate"><span class="pre">OptimadeStructureAdapter.get_structure()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.packmol">pymatgen.io.packmol module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.packmol.PackmolBoxGen"><code class="docutils literal notranslate"><span class="pre">PackmolBoxGen</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.packmol.PackmolBoxGen.get_input_set"><code class="docutils literal notranslate"><span class="pre">PackmolBoxGen.get_input_set()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet"><code class="docutils literal notranslate"><span class="pre">PackmolSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet.from_directory"><code class="docutils literal notranslate"><span class="pre">PackmolSet.from_directory()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet.run"><code class="docutils literal notranslate"><span class="pre">PackmolSet.run()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.phonopy">pymatgen.io.phonopy module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.phonopy.eigvec_to_eigdispl"><code class="docutils literal notranslate"><span class="pre">eigvec_to_eigdispl()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_complete_ph_dos"><code class="docutils literal notranslate"><span class="pre">get_complete_ph_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_displaced_structures"><code class="docutils literal notranslate"><span class="pre">get_displaced_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line"><code class="docutils literal notranslate"><span class="pre">get_gruneisen_ph_bs_symm_line()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_gruneisenparameter"><code class="docutils literal notranslate"><span class="pre">get_gruneisenparameter()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict"><code class="docutils literal notranslate"><span class="pre">get_gs_ph_bs_symm_line_from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_ph_bs_symm_line"><code class="docutils literal notranslate"><span class="pre">get_ph_bs_symm_line()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict"><code class="docutils literal notranslate"><span class="pre">get_ph_bs_symm_line_from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_ph_dos"><code class="docutils literal notranslate"><span class="pre">get_ph_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_phonon_band_structure_from_fc"><code class="docutils literal notranslate"><span class="pre">get_phonon_band_structure_from_fc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc"><code class="docutils literal notranslate"><span class="pre">get_phonon_band_structure_symm_line_from_fc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_phonon_dos_from_fc"><code class="docutils literal notranslate"><span class="pre">get_phonon_dos_from_fc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_phonopy_structure"><code class="docutils literal notranslate"><span class="pre">get_phonopy_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_pmg_structure"><code class="docutils literal notranslate"><span class="pre">get_pmg_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_structure_from_dict"><code class="docutils literal notranslate"><span class="pre">get_structure_from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.phonopy.get_thermal_displacement_matrices"><code class="docutils literal notranslate"><span class="pre">get_thermal_displacement_matrices()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.prismatic">pymatgen.io.prismatic module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.prismatic.Prismatic"><code class="docutils literal notranslate"><span class="pre">Prismatic</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.prismatic.Prismatic.to_str"><code class="docutils literal notranslate"><span class="pre">Prismatic.to_str()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.pwscf">pymatgen.io.pwscf module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWInput"><code class="docutils literal notranslate"><span class="pre">PWInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWInput.as_dict"><code class="docutils literal notranslate"><span class="pre">PWInput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWInput.from_dict"><code class="docutils literal notranslate"><span class="pre">PWInput.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWInput.from_file"><code class="docutils literal notranslate"><span class="pre">PWInput.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWInput.from_str"><code class="docutils literal notranslate"><span class="pre">PWInput.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWInput.proc_val"><code class="docutils literal notranslate"><span class="pre">PWInput.proc_val()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWInput.write_file"><code class="docutils literal notranslate"><span class="pre">PWInput.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWInputError"><code class="docutils literal notranslate"><span class="pre">PWInputError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWOutput"><code class="docutils literal notranslate"><span class="pre">PWOutput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWOutput.final_energy"><code class="docutils literal notranslate"><span class="pre">PWOutput.final_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWOutput.get_celldm"><code class="docutils literal notranslate"><span class="pre">PWOutput.get_celldm()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWOutput.lattice_type"><code class="docutils literal notranslate"><span class="pre">PWOutput.lattice_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWOutput.patterns"><code class="docutils literal notranslate"><span class="pre">PWOutput.patterns</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwscf.PWOutput.read_pattern"><code class="docutils literal notranslate"><span class="pre">PWOutput.read_pattern()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.res">pymatgen.io.res module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider"><code class="docutils literal notranslate"><span class="pre">AirssProvider</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.appearances"><code class="docutils literal notranslate"><span class="pre">AirssProvider.appearances</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.as_dict"><code class="docutils literal notranslate"><span class="pre">AirssProvider.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.energy"><code class="docutils literal notranslate"><span class="pre">AirssProvider.energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.entry"><code class="docutils literal notranslate"><span class="pre">AirssProvider.entry</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.from_file"><code class="docutils literal notranslate"><span class="pre">AirssProvider.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.from_str"><code class="docutils literal notranslate"><span class="pre">AirssProvider.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.get_airss_version"><code class="docutils literal notranslate"><span class="pre">AirssProvider.get_airss_version()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.get_castep_version"><code class="docutils literal notranslate"><span class="pre">AirssProvider.get_castep_version()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc"><code class="docutils literal notranslate"><span class="pre">AirssProvider.get_cut_grid_gmax_fsbc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.get_func_rel_disp"><code class="docutils literal notranslate"><span class="pre">AirssProvider.get_func_rel_disp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing"><code class="docutils literal notranslate"><span class="pre">AirssProvider.get_mpgrid_offset_nkpts_spacing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.get_pspots"><code class="docutils literal notranslate"><span class="pre">AirssProvider.get_pspots()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.get_run_start_info"><code class="docutils literal notranslate"><span class="pre">AirssProvider.get_run_start_info()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.integrated_absolute_spin_density"><code class="docutils literal notranslate"><span class="pre">AirssProvider.integrated_absolute_spin_density</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.integrated_spin_density"><code class="docutils literal notranslate"><span class="pre">AirssProvider.integrated_spin_density</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.pressure"><code class="docutils literal notranslate"><span class="pre">AirssProvider.pressure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.seed"><code class="docutils literal notranslate"><span class="pre">AirssProvider.seed</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.spacegroup_label"><code class="docutils literal notranslate"><span class="pre">AirssProvider.spacegroup_label</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssProvider.volume"><code class="docutils literal notranslate"><span class="pre">AirssProvider.volume</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL"><code class="docutils literal notranslate"><span class="pre">AirssTITL</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL.appearances"><code class="docutils literal notranslate"><span class="pre">AirssTITL.appearances</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL.energy"><code class="docutils literal notranslate"><span class="pre">AirssTITL.energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL.integrated_absolute_spin_density"><code class="docutils literal notranslate"><span class="pre">AirssTITL.integrated_absolute_spin_density</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL.integrated_spin_density"><code class="docutils literal notranslate"><span class="pre">AirssTITL.integrated_spin_density</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL.pressure"><code class="docutils literal notranslate"><span class="pre">AirssTITL.pressure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL.seed"><code class="docutils literal notranslate"><span class="pre">AirssTITL.seed</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL.spacegroup_label"><code class="docutils literal notranslate"><span class="pre">AirssTITL.spacegroup_label</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.AirssTITL.volume"><code class="docutils literal notranslate"><span class="pre">AirssTITL.volume</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.res.Ion"><code class="docutils literal notranslate"><span class="pre">Ion</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.Ion.occupancy"><code class="docutils literal notranslate"><span class="pre">Ion.occupancy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.Ion.pos"><code class="docutils literal notranslate"><span class="pre">Ion.pos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.Ion.specie"><code class="docutils literal notranslate"><span class="pre">Ion.specie</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.Ion.specie_num"><code class="docutils literal notranslate"><span class="pre">Ion.specie_num</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.Ion.spin"><code class="docutils literal notranslate"><span class="pre">Ion.spin</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.res.Res"><code class="docutils literal notranslate"><span class="pre">Res</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.Res.CELL"><code class="docutils literal notranslate"><span class="pre">Res.CELL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.Res.REMS"><code class="docutils literal notranslate"><span class="pre">Res.REMS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.Res.SFAC"><code class="docutils literal notranslate"><span class="pre">Res.SFAC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.Res.TITL"><code class="docutils literal notranslate"><span class="pre">Res.TITL</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.res.ResCELL"><code class="docutils literal notranslate"><span class="pre">ResCELL</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.ResCELL.a"><code class="docutils literal notranslate"><span class="pre">ResCELL.a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResCELL.alpha"><code class="docutils literal notranslate"><span class="pre">ResCELL.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResCELL.b"><code class="docutils literal notranslate"><span class="pre">ResCELL.b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResCELL.beta"><code class="docutils literal notranslate"><span class="pre">ResCELL.beta</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResCELL.c"><code class="docutils literal notranslate"><span class="pre">ResCELL.c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResCELL.gamma"><code class="docutils literal notranslate"><span class="pre">ResCELL.gamma</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResCELL.unknown_field_1"><code class="docutils literal notranslate"><span class="pre">ResCELL.unknown_field_1</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.res.ResError"><code class="docutils literal notranslate"><span class="pre">ResError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO"><code class="docutils literal notranslate"><span class="pre">ResIO</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO.entry_from_file"><code class="docutils literal notranslate"><span class="pre">ResIO.entry_from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO.entry_from_str"><code class="docutils literal notranslate"><span class="pre">ResIO.entry_from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO.entry_to_file"><code class="docutils literal notranslate"><span class="pre">ResIO.entry_to_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO.entry_to_str"><code class="docutils literal notranslate"><span class="pre">ResIO.entry_to_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO.structure_from_file"><code class="docutils literal notranslate"><span class="pre">ResIO.structure_from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO.structure_from_str"><code class="docutils literal notranslate"><span class="pre">ResIO.structure_from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO.structure_to_file"><code class="docutils literal notranslate"><span class="pre">ResIO.structure_to_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResIO.structure_to_str"><code class="docutils literal notranslate"><span class="pre">ResIO.structure_to_str()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.res.ResParseError"><code class="docutils literal notranslate"><span class="pre">ResParseError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResParser"><code class="docutils literal notranslate"><span class="pre">ResParser</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResProvider"><code class="docutils literal notranslate"><span class="pre">ResProvider</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.ResProvider.from_file"><code class="docutils literal notranslate"><span class="pre">ResProvider.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResProvider.from_str"><code class="docutils literal notranslate"><span class="pre">ResProvider.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResProvider.lattice"><code class="docutils literal notranslate"><span class="pre">ResProvider.lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResProvider.rems"><code class="docutils literal notranslate"><span class="pre">ResProvider.rems</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResProvider.sites"><code class="docutils literal notranslate"><span class="pre">ResProvider.sites</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResProvider.structure"><code class="docutils literal notranslate"><span class="pre">ResProvider.structure</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.res.ResSFAC"><code class="docutils literal notranslate"><span class="pre">ResSFAC</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.ResSFAC.ions"><code class="docutils literal notranslate"><span class="pre">ResSFAC.ions</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResSFAC.species"><code class="docutils literal notranslate"><span class="pre">ResSFAC.species</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.res.ResWriter"><code class="docutils literal notranslate"><span class="pre">ResWriter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.res.ResWriter.string"><code class="docutils literal notranslate"><span class="pre">ResWriter.string</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.res.ResWriter.write"><code class="docutils literal notranslate"><span class="pre">ResWriter.write()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.shengbte">pymatgen.io.shengbte module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control"><code class="docutils literal notranslate"><span class="pre">Control</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.allocations_keys"><code class="docutils literal notranslate"><span class="pre">Control.allocations_keys</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.as_dict"><code class="docutils literal notranslate"><span class="pre">Control.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.crystal_keys"><code class="docutils literal notranslate"><span class="pre">Control.crystal_keys</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.data_keys"><code class="docutils literal notranslate"><span class="pre">Control.data_keys</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.flags_keys"><code class="docutils literal notranslate"><span class="pre">Control.flags_keys</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.from_dict"><code class="docutils literal notranslate"><span class="pre">Control.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.from_file"><code class="docutils literal notranslate"><span class="pre">Control.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.from_structure"><code class="docutils literal notranslate"><span class="pre">Control.from_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.get_structure"><code class="docutils literal notranslate"><span class="pre">Control.get_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.params_keys"><code class="docutils literal notranslate"><span class="pre">Control.params_keys</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.required_params"><code class="docutils literal notranslate"><span class="pre">Control.required_params</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.shengbte.Control.to_file"><code class="docutils literal notranslate"><span class="pre">Control.to_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.template">pymatgen.io.template module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.template.TemplateInputGen"><code class="docutils literal notranslate"><span class="pre">TemplateInputGen</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.template.TemplateInputGen.get_input_set"><code class="docutils literal notranslate"><span class="pre">TemplateInputGen.get_input_set()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.wannier90">pymatgen.io.wannier90 module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.wannier90.Unk"><code class="docutils literal notranslate"><span class="pre">Unk</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.wannier90.Unk.ik"><code class="docutils literal notranslate"><span class="pre">Unk.ik</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.wannier90.Unk.data"><code class="docutils literal notranslate"><span class="pre">Unk.data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.wannier90.Unk.is_noncollinear"><code class="docutils literal notranslate"><span class="pre">Unk.is_noncollinear</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.wannier90.Unk.nbnd"><code class="docutils literal notranslate"><span class="pre">Unk.nbnd</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.wannier90.Unk.ng"><code class="docutils literal notranslate"><span class="pre">Unk.ng</span></code></a></li>
<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">Unk.data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.wannier90.Unk.from_file"><code class="docutils literal notranslate"><span class="pre">Unk.from_file()</span></code></a></li>
<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">Unk.ik</span></code></a></li>
<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">Unk.is_noncollinear</span></code></a></li>
<li><a class="reference internal" href="#id7"><code class="docutils literal notranslate"><span class="pre">Unk.nbnd</span></code></a></li>
<li><a class="reference internal" href="#id8"><code class="docutils literal notranslate"><span class="pre">Unk.ng</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.wannier90.Unk.write_file"><code class="docutils literal notranslate"><span class="pre">Unk.write_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.xcrysden">pymatgen.io.xcrysden module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.xcrysden.XSF"><code class="docutils literal notranslate"><span class="pre">XSF</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.xcrysden.XSF.from_str"><code class="docutils literal notranslate"><span class="pre">XSF.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.xcrysden.XSF.to_str"><code class="docutils literal notranslate"><span class="pre">XSF.to_str()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.xr">pymatgen.io.xr module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.xr.Xr"><code class="docutils literal notranslate"><span class="pre">Xr</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.xr.Xr.from_file"><code class="docutils literal notranslate"><span class="pre">Xr.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.xr.Xr.from_str"><code class="docutils literal notranslate"><span class="pre">Xr.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.xr.Xr.write_file"><code class="docutils literal notranslate"><span class="pre">Xr.write_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.xyz">pymatgen.io.xyz module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.xyz.XYZ"><code class="docutils literal notranslate"><span class="pre">XYZ</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.xyz.XYZ.all_molecules"><code class="docutils literal notranslate"><span class="pre">XYZ.all_molecules</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.xyz.XYZ.as_dataframe"><code class="docutils literal notranslate"><span class="pre">XYZ.as_dataframe()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.xyz.XYZ.from_file"><code class="docutils literal notranslate"><span class="pre">XYZ.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.xyz.XYZ.from_str"><code class="docutils literal notranslate"><span class="pre">XYZ.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.xyz.XYZ.molecule"><code class="docutils literal notranslate"><span class="pre">XYZ.molecule</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.xyz.XYZ.write_file"><code class="docutils literal notranslate"><span class="pre">XYZ.write_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.zeopp">pymatgen.io.zeopp module</a><ul>
<li><a class="reference internal" href="#zeo-installation-steps">Zeo++ Installation Steps:</a></li>
<li><a class="reference internal" href="#zeo-post-installation-checking">Zeo++ Post-Installation Checking:</a></li>
<li><a class="reference internal" href="#pymatgen.io.zeopp.ZeoCssr"><code class="docutils literal notranslate"><span class="pre">ZeoCssr</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.zeopp.ZeoCssr.from_file"><code class="docutils literal notranslate"><span class="pre">ZeoCssr.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.zeopp.ZeoCssr.from_str"><code class="docutils literal notranslate"><span class="pre">ZeoCssr.from_str()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ"><code class="docutils literal notranslate"><span class="pre">ZeoVoronoiXYZ</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file"><code class="docutils literal notranslate"><span class="pre">ZeoVoronoiXYZ.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str"><code class="docutils literal notranslate"><span class="pre">ZeoVoronoiXYZ.from_str()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.zeopp.get_free_sphere_params"><code class="docutils literal notranslate"><span class="pre">get_free_sphere_params()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes"><code class="docutils literal notranslate"><span class="pre">get_high_accuracy_voronoi_nodes()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.zeopp.get_voronoi_nodes"><code class="docutils literal notranslate"><span class="pre">get_voronoi_nodes()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
</nav>
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<section id="module-pymatgen.io">
<span id="pymatgen-io-namespace"></span><h1>pymatgen.io namespace<a class="headerlink" href="#module-pymatgen.io" title="Link to this heading"></a></h1>
<section id="subpackages">
<h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this heading"></a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.abinit.html">pymatgen.io.abinit package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.abinit.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.abinit.html#module-pymatgen.io.abinit.abiobjects">pymatgen.io.abinit.abiobjects module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.AbivarAble"><code class="docutils literal notranslate"><span class="pre">AbivarAble</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars"><code class="docutils literal notranslate"><span class="pre">AbivarAble.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Constraints"><code class="docutils literal notranslate"><span class="pre">Constraints</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Constraints.to_abivars"><code class="docutils literal notranslate"><span class="pre">Constraints.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Electrons"><code class="docutils literal notranslate"><span class="pre">Electrons</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Electrons.as_dict"><code class="docutils literal notranslate"><span class="pre">Electrons.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Electrons.from_dict"><code class="docutils literal notranslate"><span class="pre">Electrons.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Electrons.nspden"><code class="docutils literal notranslate"><span class="pre">Electrons.nspden</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Electrons.nspinor"><code class="docutils literal notranslate"><span class="pre">Electrons.nspinor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Electrons.nsppol"><code class="docutils literal notranslate"><span class="pre">Electrons.nsppol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Electrons.to_abivars"><code class="docutils literal notranslate"><span class="pre">Electrons.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm"><code class="docutils literal notranslate"><span class="pre">ElectronsAlgorithm</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict"><code class="docutils literal notranslate"><span class="pre">ElectronsAlgorithm.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict"><code class="docutils literal notranslate"><span class="pre">ElectronsAlgorithm.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars"><code class="docutils literal notranslate"><span class="pre">ElectronsAlgorithm.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ExcHamiltonian"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.inclvkb</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.to_abivars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.use_cg</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.use_direct_diago</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.use_haydock</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.HilbertTransform"><code class="docutils literal notranslate"><span class="pre">HilbertTransform</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars"><code class="docutils literal notranslate"><span class="pre">HilbertTransform.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling"><code class="docutils literal notranslate"><span class="pre">KSampling</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.as_dict"><code class="docutils literal notranslate"><span class="pre">KSampling.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.automatic_density"><code class="docutils literal notranslate"><span class="pre">KSampling.automatic_density()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.explicit_path"><code class="docutils literal notranslate"><span class="pre">KSampling.explicit_path()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.from_dict"><code class="docutils literal notranslate"><span class="pre">KSampling.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.gamma_centered"><code class="docutils literal notranslate"><span class="pre">KSampling.gamma_centered()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.gamma_only"><code class="docutils literal notranslate"><span class="pre">KSampling.gamma_only()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous"><code class="docutils literal notranslate"><span class="pre">KSampling.is_homogeneous</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.monkhorst"><code class="docutils literal notranslate"><span class="pre">KSampling.monkhorst()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic"><code class="docutils literal notranslate"><span class="pre">KSampling.monkhorst_automatic()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.path_from_structure"><code class="docutils literal notranslate"><span class="pre">KSampling.path_from_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSampling.to_abivars"><code class="docutils literal notranslate"><span class="pre">KSampling.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSamplingModes"><code class="docutils literal notranslate"><span class="pre">KSamplingModes</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSamplingModes.automatic"><code class="docutils literal notranslate"><span class="pre">KSamplingModes.automatic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst"><code class="docutils literal notranslate"><span class="pre">KSamplingModes.monkhorst</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.KSamplingModes.path"><code class="docutils literal notranslate"><span class="pre">KSamplingModes.path</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ModelDielectricFunction"><code class="docutils literal notranslate"><span class="pre">ModelDielectricFunction</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars"><code class="docutils literal notranslate"><span class="pre">ModelDielectricFunction.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModel"><code class="docutils literal notranslate"><span class="pre">PPModel</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModel.as_dict"><code class="docutils literal notranslate"><span class="pre">PPModel.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel"><code class="docutils literal notranslate"><span class="pre">PPModel.as_ppmodel()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModel.from_dict"><code class="docutils literal notranslate"><span class="pre">PPModel.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel"><code class="docutils literal notranslate"><span class="pre">PPModel.get_noppmodel()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModel.to_abivars"><code class="docutils literal notranslate"><span class="pre">PPModel.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModelModes"><code class="docutils literal notranslate"><span class="pre">PPModelModes</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModelModes.farid"><code class="docutils literal notranslate"><span class="pre">PPModelModes.farid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModelModes.godby"><code class="docutils literal notranslate"><span class="pre">PPModelModes.godby</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModelModes.hybersten"><code class="docutils literal notranslate"><span class="pre">PPModelModes.hybersten</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModelModes.linden"><code class="docutils literal notranslate"><span class="pre">PPModelModes.linden</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel"><code class="docutils literal notranslate"><span class="pre">PPModelModes.noppmodel</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.IONMOV_DEFAULT</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.OPTCELL_DEFAULT</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.atoms_and_cell()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.atoms_only()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.move_atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.move_cell</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Screening"><code class="docutils literal notranslate"><span class="pre">Screening</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Screening.to_abivars"><code class="docutils literal notranslate"><span class="pre">Screening.to_abivars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Screening.use_hilbert"><code class="docutils literal notranslate"><span class="pre">Screening.use_hilbert</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SelfEnergy"><code class="docutils literal notranslate"><span class="pre">SelfEnergy</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp"><code class="docutils literal notranslate"><span class="pre">SelfEnergy.gwcalctyp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma"><code class="docutils literal notranslate"><span class="pre">SelfEnergy.symsigma</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars"><code class="docutils literal notranslate"><span class="pre">SelfEnergy.to_abivars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel"><code class="docutils literal notranslate"><span class="pre">SelfEnergy.use_ppmodel</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Smearing"><code class="docutils literal notranslate"><span class="pre">Smearing</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Smearing.as_dict"><code class="docutils literal notranslate"><span class="pre">Smearing.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Smearing.as_smearing"><code class="docutils literal notranslate"><span class="pre">Smearing.as_smearing()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Smearing.from_dict"><code class="docutils literal notranslate"><span class="pre">Smearing.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Smearing.mode"><code class="docutils literal notranslate"><span class="pre">Smearing.mode</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Smearing.nosmearing"><code class="docutils literal notranslate"><span class="pre">Smearing.nosmearing()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.Smearing.to_abivars"><code class="docutils literal notranslate"><span class="pre">Smearing.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinMode"><code class="docutils literal notranslate"><span class="pre">SpinMode</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinMode.as_dict"><code class="docutils literal notranslate"><span class="pre">SpinMode.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode"><code class="docutils literal notranslate"><span class="pre">SpinMode.as_spinmode()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinMode.from_dict"><code class="docutils literal notranslate"><span class="pre">SpinMode.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinMode.to_abivars"><code class="docutils literal notranslate"><span class="pre">SpinMode.to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinModeTuple"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinModeTuple.mode"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple.mode</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspden"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple.nspden</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspinor"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple.nspinor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.SpinModeTuple.nsppol"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple.nsppol</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.contract"><code class="docutils literal notranslate"><span class="pre">contract()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.lattice_from_abivars"><code class="docutils literal notranslate"><span class="pre">lattice_from_abivars()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.species_by_znucl"><code class="docutils literal notranslate"><span class="pre">species_by_znucl()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.structure_from_abivars"><code class="docutils literal notranslate"><span class="pre">structure_from_abivars()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abiobjects.structure_to_abivars"><code class="docutils literal notranslate"><span class="pre">structure_to_abivars()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.abinit.html#module-pymatgen.io.abinit.abitimer">pymatgen.io.abinit.abitimer module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer"><code class="docutils literal notranslate"><span class="pre">AbinitTimer</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.cpuwall_histogram()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.get_dataframe()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.get_section"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.get_section()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.get_values"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.get_values()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.names_and_values()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.ncpus"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.ncpus</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.order_sections()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.pie"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.pie()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.scatter_hist()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.sum_sections()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.to_csv()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.to_table"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.to_table()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimer.totable"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.totable()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParseError"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParseError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.BEGIN_TAG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.END_TAG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.Error"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.Error</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.filenames</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.get_sections()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.parse"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.parse()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.pefficiency()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.plot_all()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.plot_efficiency()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.plot_pie()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.plot_stacked_hist()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.section_names()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.summarize()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.timers"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.timers()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerParser.walk"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.walk()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerSection"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.FIELDS</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.NUMERIC_FIELDS</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.STR_FIELDS</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerSection.fake"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.fake()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.to_csvline()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.to_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.to_tuple()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.ParallelEfficiency"><code class="docutils literal notranslate"><span class="pre">ParallelEfficiency</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections"><code class="docutils literal notranslate"><span class="pre">ParallelEfficiency.bad_sections()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections"><code class="docutils literal notranslate"><span class="pre">ParallelEfficiency.good_sections()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.ParallelEfficiency.totable"><code class="docutils literal notranslate"><span class="pre">ParallelEfficiency.totable()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.abitimer.alternate"><code class="docutils literal notranslate"><span class="pre">alternate()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.abinit.html#module-pymatgen.io.abinit.inputs">pymatgen.io.abinit.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput"><code class="docutils literal notranslate"><span class="pre">AbstractInput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput.deepcopy"><code class="docutils literal notranslate"><span class="pre">AbstractInput.deepcopy()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput.pop_vars"><code class="docutils literal notranslate"><span class="pre">AbstractInput.pop_vars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput.remove_vars"><code class="docutils literal notranslate"><span class="pre">AbstractInput.remove_vars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput.set_vars"><code class="docutils literal notranslate"><span class="pre">AbstractInput.set_vars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin"><code class="docutils literal notranslate"><span class="pre">AbstractInput.set_vars_ifnotin()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput.to_str"><code class="docutils literal notranslate"><span class="pre">AbstractInput.to_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput.vars"><code class="docutils literal notranslate"><span class="pre">AbstractInput.vars</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.AbstractInput.write"><code class="docutils literal notranslate"><span class="pre">AbstractInput.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.Error"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.Error</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.add_abiobjects()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.comment"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.comment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.isnc"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.isnc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.ispaw</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.new_with_vars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.pop_irdvars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.pop_tolerances()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.pseudos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_comment()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_gamma_sampling()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_kmesh()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_kpath()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_spin_mode()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.structure"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.to_str"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.to_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInput.vars"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.vars</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.Error"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.Error</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.addnew_from()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.append"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.append()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.deepcopy()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.extend"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.extend()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.from_inputs()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.has_same_structures</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.isnc"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.isnc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.ispaw</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.ndtset</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.pseudos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.replicate_input()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.split_datasets()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.to_str"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.to_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.BasicMultiDataset.write"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.ShiftMode"><code class="docutils literal notranslate"><span class="pre">ShiftMode</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.ShiftMode.GammaCentered"><code class="docutils literal notranslate"><span class="pre">ShiftMode.GammaCentered</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack"><code class="docutils literal notranslate"><span class="pre">ShiftMode.MonkhorstPack</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric"><code class="docutils literal notranslate"><span class="pre">ShiftMode.OneSymmetric</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.ShiftMode.Symmetric"><code class="docutils literal notranslate"><span class="pre">ShiftMode.Symmetric</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.ShiftMode.from_object"><code class="docutils literal notranslate"><span class="pre">ShiftMode.from_object()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.as_structure"><code class="docutils literal notranslate"><span class="pre">as_structure()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.calc_shiftk"><code class="docutils literal notranslate"><span class="pre">calc_shiftk()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.ebands_input"><code class="docutils literal notranslate"><span class="pre">ebands_input()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.gs_input"><code class="docutils literal notranslate"><span class="pre">gs_input()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.ion_ioncell_relax_input"><code class="docutils literal notranslate"><span class="pre">ion_ioncell_relax_input()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.inputs.num_valence_electrons"><code class="docutils literal notranslate"><span class="pre">num_valence_electrons()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.abinit.html#module-pymatgen.io.abinit.netcdf">pymatgen.io.abinit.netcdf module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.AbinitHeader"><code class="docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.AbinitHeader.to_str"><code class="docutils literal notranslate"><span class="pre">AbinitHeader.to_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.AbinitHeader.to_string"><code class="docutils literal notranslate"><span class="pre">AbinitHeader.to_string()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.EtsfReader"><code class="docutils literal notranslate"><span class="pre">EtsfReader</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols"><code class="docutils literal notranslate"><span class="pre">EtsfReader.chemical_symbols()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr"><code class="docutils literal notranslate"><span class="pre">EtsfReader.read_abinit_hdr()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc"><code class="docutils literal notranslate"><span class="pre">EtsfReader.read_abinit_xcfunc()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.EtsfReader.read_structure"><code class="docutils literal notranslate"><span class="pre">EtsfReader.read_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol"><code class="docutils literal notranslate"><span class="pre">EtsfReader.type_idx_from_symbol()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NO_DEFAULT"><code class="docutils literal notranslate"><span class="pre">NO_DEFAULT</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader"><code class="docutils literal notranslate"><span class="pre">NetcdfReader</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.Error"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.Error</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.close"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.close()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.print_tree"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.print_tree()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_dimvalue()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.read_keys"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_keys()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.read_value"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_value()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.read_variable"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_variable()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_varnames()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.walk_tree()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.NetcdfReaderError"><code class="docutils literal notranslate"><span class="pre">NetcdfReaderError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.as_etsfreader"><code class="docutils literal notranslate"><span class="pre">as_etsfreader()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.as_ncreader"><code class="docutils literal notranslate"><span class="pre">as_ncreader()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.netcdf.structure_from_ncdata"><code class="docutils literal notranslate"><span class="pre">structure_from_ncdata()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.abinit.html#module-pymatgen.io.abinit.pseudos">pymatgen.io.abinit.pseudos module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.AbinitHeader"><code class="docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.AbinitPseudo"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.AbinitPseudo.Z"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.Z</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.Z_val</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.AbinitPseudo.l_local"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.l_local</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.AbinitPseudo.l_max"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.l_max</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.AbinitPseudo.summary"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.summary</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.supports_soc</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Hint"><code class="docutils literal notranslate"><span class="pre">Hint</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Hint.as_dict"><code class="docutils literal notranslate"><span class="pre">Hint.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Hint.from_dict"><code class="docutils literal notranslate"><span class="pre">Hint.from_dict()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitHeader"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.fhi_header()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.gth_header()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.hgh_header()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.oncvpsp_header()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.tm_header()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitPseudo"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.Z</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.Z_val</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.l_local</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.l_max</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.nlcc_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.summary</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcPseudo"><code class="docutils literal notranslate"><span class="pre">NcPseudo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc"><code class="docutils literal notranslate"><span class="pre">NcPseudo.has_nlcc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius"><code class="docutils literal notranslate"><span class="pre">NcPseudo.nlcc_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.NcPseudo.rcore"><code class="docutils literal notranslate"><span class="pre">NcPseudo.rcore</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawAbinitHeader"><code class="docutils literal notranslate"><span class="pre">PawAbinitHeader</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header"><code class="docutils literal notranslate"><span class="pre">PawAbinitHeader.paw_header()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawAbinitPseudo"><code class="docutils literal notranslate"><span class="pre">PawAbinitPseudo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius"><code class="docutils literal notranslate"><span class="pre">PawAbinitPseudo.paw_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc"><code class="docutils literal notranslate"><span class="pre">PawAbinitPseudo.supports_soc</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawPseudo"><code class="docutils literal notranslate"><span class="pre">PawPseudo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawPseudo.paw_radius"><code class="docutils literal notranslate"><span class="pre">PawPseudo.paw_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawPseudo.rcore"><code class="docutils literal notranslate"><span class="pre">PawPseudo.rcore</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.Z"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.Z</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.Z_val</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.ae_core_density()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.ae_partial_waves()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.l_local"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.l_local</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.l_max"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.l_max</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.paw_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.plot_densities()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.plot_projectors()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.plot_waves()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.projector_functions()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.pseudo_core_density()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.pseudo_partial_waves</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.root"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.root()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.summary"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.summary</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.supports_soc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.yield_figs()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo"><code class="docutils literal notranslate"><span class="pre">Pseudo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.Z"><code class="docutils literal notranslate"><span class="pre">Pseudo.Z</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.Z_val"><code class="docutils literal notranslate"><span class="pre">Pseudo.Z_val</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.as_dict"><code class="docutils literal notranslate"><span class="pre">Pseudo.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.as_pseudo"><code class="docutils literal notranslate"><span class="pre">Pseudo.as_pseudo()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile"><code class="docutils literal notranslate"><span class="pre">Pseudo.as_tmpfile()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.basename"><code class="docutils literal notranslate"><span class="pre">Pseudo.basename</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.compute_md5"><code class="docutils literal notranslate"><span class="pre">Pseudo.compute_md5()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.djrepo_path"><code class="docutils literal notranslate"><span class="pre">Pseudo.djrepo_path</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.element"><code class="docutils literal notranslate"><span class="pre">Pseudo.element</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.filepath"><code class="docutils literal notranslate"><span class="pre">Pseudo.filepath</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.from_dict"><code class="docutils literal notranslate"><span class="pre">Pseudo.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.from_file"><code class="docutils literal notranslate"><span class="pre">Pseudo.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report"><code class="docutils literal notranslate"><span class="pre">Pseudo.has_dojo_report</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.has_hints"><code class="docutils literal notranslate"><span class="pre">Pseudo.has_hints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy"><code class="docutils literal notranslate"><span class="pre">Pseudo.hint_for_accuracy()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.isnc"><code class="docutils literal notranslate"><span class="pre">Pseudo.isnc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.ispaw"><code class="docutils literal notranslate"><span class="pre">Pseudo.ispaw</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.l_local"><code class="docutils literal notranslate"><span class="pre">Pseudo.l_local</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.l_max"><code class="docutils literal notranslate"><span class="pre">Pseudo.l_max</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.md5"><code class="docutils literal notranslate"><span class="pre">Pseudo.md5()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile"><code class="docutils literal notranslate"><span class="pre">Pseudo.open_pspsfile()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.summary"><code class="docutils literal notranslate"><span class="pre">Pseudo.summary</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.supports_soc"><code class="docutils literal notranslate"><span class="pre">Pseudo.supports_soc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.symbol"><code class="docutils literal notranslate"><span class="pre">Pseudo.symbol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.to_str"><code class="docutils literal notranslate"><span class="pre">Pseudo.to_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.Pseudo.type"><code class="docutils literal notranslate"><span class="pre">Pseudo.type</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParseError"><code class="docutils literal notranslate"><span class="pre">PseudoParseError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser"><code class="docutils literal notranslate"><span class="pre">PseudoParser</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.Error"><code class="docutils literal notranslate"><span class="pre">PseudoParser.Error</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.parse"><code class="docutils literal notranslate"><span class="pre">PseudoParser.parse()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc</span></code></a><ul>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc.format</span></code></a></li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc.name</span></code></a></li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc.psp_type</span></code></a></li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc.pspcod</span></code></a></li>
</ul>
</li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc"><code class="docutils literal notranslate"><span class="pre">PseudoParser.read_ppdesc()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoParser.scan_directory"><code class="docutils literal notranslate"><span class="pre">PseudoParser.scan_directory()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable"><code class="docutils literal notranslate"><span class="pre">PseudoTable</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements"><code class="docutils literal notranslate"><span class="pre">PseudoTable.all_combinations_for_elements()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.allnc"><code class="docutils literal notranslate"><span class="pre">PseudoTable.allnc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.allpaw"><code class="docutils literal notranslate"><span class="pre">PseudoTable.allpaw</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.as_dict"><code class="docutils literal notranslate"><span class="pre">PseudoTable.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.as_table"><code class="docutils literal notranslate"><span class="pre">PseudoTable.as_table()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.from_dict"><code class="docutils literal notranslate"><span class="pre">PseudoTable.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.from_dir"><code class="docutils literal notranslate"><span class="pre">PseudoTable.from_dir()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure"><code class="docutils literal notranslate"><span class="pre">PseudoTable.get_pseudos_for_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.is_complete"><code class="docutils literal notranslate"><span class="pre">PseudoTable.is_complete()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.print_table"><code class="docutils literal notranslate"><span class="pre">PseudoTable.print_table()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol"><code class="docutils literal notranslate"><span class="pre">PseudoTable.pseudo_with_symbol()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols"><code class="docutils literal notranslate"><span class="pre">PseudoTable.pseudos_with_symbols()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.select"><code class="docutils literal notranslate"><span class="pre">PseudoTable.select()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.select_family"><code class="docutils literal notranslate"><span class="pre">PseudoTable.select_family()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.select_rows"><code class="docutils literal notranslate"><span class="pre">PseudoTable.select_rows()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.select_symbols"><code class="docutils literal notranslate"><span class="pre">PseudoTable.select_symbols()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z"><code class="docutils literal notranslate"><span class="pre">PseudoTable.sort_by_z()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.sorted"><code class="docutils literal notranslate"><span class="pre">PseudoTable.sorted()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.to_table"><code class="docutils literal notranslate"><span class="pre">PseudoTable.to_table()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report"><code class="docutils literal notranslate"><span class="pre">PseudoTable.with_dojo_report()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.PseudoTable.zlist"><code class="docutils literal notranslate"><span class="pre">PseudoTable.zlist</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.RadialFunction"><code class="docutils literal notranslate"><span class="pre">RadialFunction</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.RadialFunction.mesh"><code class="docutils literal notranslate"><span class="pre">RadialFunction.mesh</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.RadialFunction.values"><code class="docutils literal notranslate"><span class="pre">RadialFunction.values</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.l2str"><code class="docutils literal notranslate"><span class="pre">l2str()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.pseudos.str2l"><code class="docutils literal notranslate"><span class="pre">str2l()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.abinit.html#module-pymatgen.io.abinit.variable">pymatgen.io.abinit.variable module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable"><code class="docutils literal notranslate"><span class="pre">InputVariable</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable.basename"><code class="docutils literal notranslate"><span class="pre">InputVariable.basename</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable.dataset"><code class="docutils literal notranslate"><span class="pre">InputVariable.dataset</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable.format_list"><code class="docutils literal notranslate"><span class="pre">InputVariable.format_list()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable.format_list2d"><code class="docutils literal notranslate"><span class="pre">InputVariable.format_list2d()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable.format_scalar"><code class="docutils literal notranslate"><span class="pre">InputVariable.format_scalar()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable.get_value"><code class="docutils literal notranslate"><span class="pre">InputVariable.get_value()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable.name"><code class="docutils literal notranslate"><span class="pre">InputVariable.name</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.InputVariable.units"><code class="docutils literal notranslate"><span class="pre">InputVariable.units</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.abinit.html#pymatgen.io.abinit.variable.flatten"><code class="docutils literal notranslate"><span class="pre">flatten()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.aims.html">pymatgen.io.aims package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.aims.html#subpackages">Subpackages</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html">pymatgen.io.aims.sets package</a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#submodules">Submodules</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#module-pymatgen.io.aims.sets.base">pymatgen.io.aims.sets.base module</a><ul>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k_recip_cell()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_input_set()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_parameter_updates()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.k2d()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id0"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id1"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id2"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
</ul>
</li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet"><code class="docutils literal notranslate"><span class="pre">AimsInputSet</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet.control_in"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.control_in</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet.geometry_in"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.geometry_in</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.get_input_files()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet.params_json"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.params_json</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.remove_parameters()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.set_parameters()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet.set_structure"><code class="docutils literal notranslate"><span class="pre">AimsInputSet.set_structure()</span></code></a></li>
</ul>
</li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.recursive_update"><code class="docutils literal notranslate"><span class="pre">recursive_update()</span></code></a></li>
</ul>
</li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#module-pymatgen.io.aims.sets.bs">pymatgen.io.aims.sets.bs module</a><ul>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id3"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.get_parameter_updates()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id4"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
</ul>
</li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id5"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.get_parameter_updates()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id6"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
</ul>
</li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.prepare_band_input"><code class="docutils literal notranslate"><span class="pre">prepare_band_input()</span></code></a></li>
</ul>
</li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#module-pymatgen.io.aims.sets.core">pymatgen.io.aims.sets.core module</a><ul>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.ensemble</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble_specs"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.ensemble_specs</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.get_parameter_updates()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator.init_velocities"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.init_velocities</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator.temp"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.temp</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator.time"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.time</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.MDSetGenerator.time_step"><code class="docutils literal notranslate"><span class="pre">MDSetGenerator.time_step</span></code></a></li>
</ul>
</li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.method"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id7"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.get_parameter_updates()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id8"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id9"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id10"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
</ul>
</li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id11"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.get_parameter_updates()</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id12"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id13"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
</ul>
</li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id14"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.get_parameter_updates()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#module-pymatgen.io.aims.sets.magnetism">pymatgen.io.aims.sets.magnetism module</a><ul>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.relax_cell"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.relax_cell</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.max_force"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.max_force</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.method"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.method</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MagneticRelaxSetGenerator.get_parameter_updates()</span></code></a></li>
</ul>
</li>
<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator</span></code></a><ul>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id15"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.get_parameter_updates()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.aims.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.inputs">pymatgen.io.aims.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn"><code class="docutils literal notranslate"><span class="pre">AimsControlIn</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn._parameters"><code class="docutils literal notranslate"><span class="pre">AimsControlIn._parameters</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.get_aims_control_parameter_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn.get_content"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.get_content()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn.get_species_block"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.get_species_block()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn.parameters"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.parameters</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube"><code class="docutils literal notranslate"><span class="pre">AimsCube</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.type"><code class="docutils literal notranslate"><span class="pre">AimsCube.type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.origin"><code class="docutils literal notranslate"><span class="pre">AimsCube.origin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.edges"><code class="docutils literal notranslate"><span class="pre">AimsCube.edges</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.points"><code class="docutils literal notranslate"><span class="pre">AimsCube.points</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.spin_state"><code class="docutils literal notranslate"><span class="pre">AimsCube.spin_state</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.kpoint"><code class="docutils literal notranslate"><span class="pre">AimsCube.kpoint</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.filename"><code class="docutils literal notranslate"><span class="pre">AimsCube.filename</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.format"><code class="docutils literal notranslate"><span class="pre">AimsCube.format</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.elf_type"><code class="docutils literal notranslate"><span class="pre">AimsCube.elf_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsCube.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.control_block"><code class="docutils literal notranslate"><span class="pre">AimsCube.control_block</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id0"><code class="docutils literal notranslate"><span class="pre">AimsCube.edges</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id1"><code class="docutils literal notranslate"><span class="pre">AimsCube.elf_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id2"><code class="docutils literal notranslate"><span class="pre">AimsCube.filename</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id3"><code class="docutils literal notranslate"><span class="pre">AimsCube.format</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsCube.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id4"><code class="docutils literal notranslate"><span class="pre">AimsCube.kpoint</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id5"><code class="docutils literal notranslate"><span class="pre">AimsCube.origin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id6"><code class="docutils literal notranslate"><span class="pre">AimsCube.points</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id7"><code class="docutils literal notranslate"><span class="pre">AimsCube.spin_state</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id8"><code class="docutils literal notranslate"><span class="pre">AimsCube.type</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn._content"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn._content</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn._structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn._structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.content"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.content</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_str"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.get_header"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.get_header()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.data"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.label"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.label</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id9"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.element"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.element</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_element_and_basis_name()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id10"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.label</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.to_dict()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput"><code class="docutils literal notranslate"><span class="pre">AimsOutput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.aims_version"><code class="docutils literal notranslate"><span class="pre">AimsOutput.aims_version</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.all_forces"><code class="docutils literal notranslate"><span class="pre">AimsOutput.all_forces</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsOutput.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.band_gap"><code class="docutils literal notranslate"><span class="pre">AimsOutput.band_gap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.cbm"><code class="docutils literal notranslate"><span class="pre">AimsOutput.cbm</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.completed"><code class="docutils literal notranslate"><span class="pre">AimsOutput.completed</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.direct_band_gap"><code class="docutils literal notranslate"><span class="pre">AimsOutput.direct_band_gap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.fermi_energy"><code class="docutils literal notranslate"><span class="pre">AimsOutput.fermi_energy</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.final_energy"><code class="docutils literal notranslate"><span class="pre">AimsOutput.final_energy</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.final_structure"><code class="docutils literal notranslate"><span class="pre">AimsOutput.final_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.forces"><code class="docutils literal notranslate"><span class="pre">AimsOutput.forces</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsOutput.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.from_outfile"><code class="docutils literal notranslate"><span class="pre">AimsOutput.from_outfile()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.from_str"><code class="docutils literal notranslate"><span class="pre">AimsOutput.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.get_results_for_image"><code class="docutils literal notranslate"><span class="pre">AimsOutput.get_results_for_image()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.initial_structure"><code class="docutils literal notranslate"><span class="pre">AimsOutput.initial_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.metadata"><code class="docutils literal notranslate"><span class="pre">AimsOutput.metadata</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.n_images"><code class="docutils literal notranslate"><span class="pre">AimsOutput.n_images</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.stress"><code class="docutils literal notranslate"><span class="pre">AimsOutput.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.stresses"><code class="docutils literal notranslate"><span class="pre">AimsOutput.stresses</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.structure_summary"><code class="docutils literal notranslate"><span class="pre">AimsOutput.structure_summary</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.structures"><code class="docutils literal notranslate"><span class="pre">AimsOutput.structures</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.outputs.AimsOutput.vbm"><code class="docutils literal notranslate"><span class="pre">AimsOutput.vbm</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.parsers">pymatgen.io.aims.parsers module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.E_f</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.cbm</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.converged"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.coords"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.coords</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.dielectric_tensor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.dipole</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.direct_gap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.electronic_temperature</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.energy"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.energy</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.forces"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.forces</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.free_energy</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.gap"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.gap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.hirshfeld_atomic_dipoles</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.hirshfeld_charges</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.hirshfeld_dipole</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.hirshfeld_volumes</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.initial_lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.initial_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.is_metallic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.k_point_weights</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.k_points</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.magmom</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_charges"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.mulliken_charges</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_spins"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.mulliken_spins</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_bands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_iter</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_k_points</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_spins</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.polarization</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.results"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.results</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.species"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.species</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.stress"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.stresses</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.structure"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.vbm</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.velocities</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutChunk"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutChunk.lines"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk.lines</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#id11"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk.lines</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk.parse_scalar()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk.reverse_search_for()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutChunk.search_for_all"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk.search_for_all()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.aims_uuid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.build_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.c_compiler</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.c_compiler_flags</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.commit_hash</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.electronic_temperature</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.fortran_compiler</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.fortran_compiler_flags</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.header_summary</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.initial_charges</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.initial_lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.initial_magnetic_moments</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.initial_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.is_md</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.is_relaxation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.k_point_weights</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.k_points</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.lines</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.linked_against</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.metadata_summary</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_bands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_k_points</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_spins</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.version_number</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.AimsParseError"><code class="docutils literal notranslate"><span class="pre">AimsParseError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.ParseError"><code class="docutils literal notranslate"><span class="pre">ParseError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.check_convergence"><code class="docutils literal notranslate"><span class="pre">check_convergence()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.get_aims_out_chunks"><code class="docutils literal notranslate"><span class="pre">get_aims_out_chunks()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.get_header_chunk"><code class="docutils literal notranslate"><span class="pre">get_header_chunk()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.get_lines"><code class="docutils literal notranslate"><span class="pre">get_lines()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.read_aims_header_info"><code class="docutils literal notranslate"><span class="pre">read_aims_header_info()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.read_aims_header_info_from_content"><code class="docutils literal notranslate"><span class="pre">read_aims_header_info_from_content()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.read_aims_output"><code class="docutils literal notranslate"><span class="pre">read_aims_output()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.parsers.read_aims_output_from_content"><code class="docutils literal notranslate"><span class="pre">read_aims_output_from_content()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.cp2k.html">pymatgen.io.cp2k package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.cp2k.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.cp2k.html#module-pymatgen.io.cp2k.inputs">pymatgen.io.cp2k.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.info"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.info</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.element"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.element</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.potential"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.potential</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.name"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.name</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.alias_names</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.filename"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.filename</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.version"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.version</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id0"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.alias_names</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id1"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.element</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id2"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.filename</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.get_hash()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.get_str"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id3"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.info</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id4"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.name</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id5"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.potential</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.softmatch()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id6"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.version</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BandStructure"><code class="docutils literal notranslate"><span class="pre">BandStructure</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BandStructure.from_kpoints"><code class="docutils literal notranslate"><span class="pre">BandStructure.from_kpoints()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Band_Structure"><code class="docutils literal notranslate"><span class="pre">Band_Structure</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisFile"><code class="docutils literal notranslate"><span class="pre">BasisFile</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisFile.from_str"><code class="docutils literal notranslate"><span class="pre">BasisFile.from_str()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo"><code class="docutils literal notranslate"><span class="pre">BasisInfo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.electrons"><code class="docutils literal notranslate"><span class="pre">BasisInfo.electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.core"><code class="docutils literal notranslate"><span class="pre">BasisInfo.core</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.valence"><code class="docutils literal notranslate"><span class="pre">BasisInfo.valence</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.polarization"><code class="docutils literal notranslate"><span class="pre">BasisInfo.polarization</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.diffuse"><code class="docutils literal notranslate"><span class="pre">BasisInfo.diffuse</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.cc"><code class="docutils literal notranslate"><span class="pre">BasisInfo.cc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.pc"><code class="docutils literal notranslate"><span class="pre">BasisInfo.pc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.sr"><code class="docutils literal notranslate"><span class="pre">BasisInfo.sr</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.molopt"><code class="docutils literal notranslate"><span class="pre">BasisInfo.molopt</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.admm"><code class="docutils literal notranslate"><span class="pre">BasisInfo.admm</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.lri"><code class="docutils literal notranslate"><span class="pre">BasisInfo.lri</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.contracted"><code class="docutils literal notranslate"><span class="pre">BasisInfo.contracted</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.xc"><code class="docutils literal notranslate"><span class="pre">BasisInfo.xc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id7"><code class="docutils literal notranslate"><span class="pre">BasisInfo.admm</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id8"><code class="docutils literal notranslate"><span class="pre">BasisInfo.cc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id9"><code class="docutils literal notranslate"><span class="pre">BasisInfo.contracted</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id10"><code class="docutils literal notranslate"><span class="pre">BasisInfo.core</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id11"><code class="docutils literal notranslate"><span class="pre">BasisInfo.diffuse</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id12"><code class="docutils literal notranslate"><span class="pre">BasisInfo.electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.from_str"><code class="docutils literal notranslate"><span class="pre">BasisInfo.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id13"><code class="docutils literal notranslate"><span class="pre">BasisInfo.lri</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id14"><code class="docutils literal notranslate"><span class="pre">BasisInfo.molopt</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id15"><code class="docutils literal notranslate"><span class="pre">BasisInfo.pc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id16"><code class="docutils literal notranslate"><span class="pre">BasisInfo.polarization</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BasisInfo.softmatch"><code class="docutils literal notranslate"><span class="pre">BasisInfo.softmatch()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id17"><code class="docutils literal notranslate"><span class="pre">BasisInfo.sr</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id18"><code class="docutils literal notranslate"><span class="pre">BasisInfo.valence</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id19"><code class="docutils literal notranslate"><span class="pre">BasisInfo.xc</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BrokenSymmetry"><code class="docutils literal notranslate"><span class="pre">BrokenSymmetry</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el"><code class="docutils literal notranslate"><span class="pre">BrokenSymmetry.from_el()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Cell"><code class="docutils literal notranslate"><span class="pre">Cell</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Coord"><code class="docutils literal notranslate"><span class="pre">Coord</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Cp2kInput"><code class="docutils literal notranslate"><span class="pre">Cp2kInput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Cp2kInput.from_file"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Cp2kInput.from_lines"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.from_lines()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Cp2kInput.from_str"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Cp2kInput.get_str"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Cp2kInput.write_file"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.DOS"><code class="docutils literal notranslate"><span class="pre">DOS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.DataFile"><code class="docutils literal notranslate"><span class="pre">DataFile</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.DataFile.from_file"><code class="docutils literal notranslate"><span class="pre">DataFile.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.DataFile.from_str"><code class="docutils literal notranslate"><span class="pre">DataFile.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.DataFile.get_str"><code class="docutils literal notranslate"><span class="pre">DataFile.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.DataFile.objects"><code class="docutils literal notranslate"><span class="pre">DataFile.objects</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.DataFile.write_file"><code class="docutils literal notranslate"><span class="pre">DataFile.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Davidson"><code class="docutils literal notranslate"><span class="pre">Davidson</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Dft"><code class="docutils literal notranslate"><span class="pre">Dft</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.DftPlusU"><code class="docutils literal notranslate"><span class="pre">DftPlusU</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Diagonalization"><code class="docutils literal notranslate"><span class="pre">Diagonalization</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.EDensityCube"><code class="docutils literal notranslate"><span class="pre">EDensityCube</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.E_Density_Cube"><code class="docutils literal notranslate"><span class="pre">E_Density_Cube</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.ForceEval"><code class="docutils literal notranslate"><span class="pre">ForceEval</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.info</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nset</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.n</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.lmax</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.lmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nshell</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.exponents</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.coefficients</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id20"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.coefficients</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id21"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.exponents</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.get_keyword()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id22"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.info</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id23"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.lmax</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id24"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.lmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id25"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.n</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nexp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id26"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nset</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id27"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nshell</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Global"><code class="docutils literal notranslate"><span class="pre">Global</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential"><code class="docutils literal notranslate"><span class="pre">GthPotential</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.info"><code class="docutils literal notranslate"><span class="pre">GthPotential.info</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.n_elecs"><code class="docutils literal notranslate"><span class="pre">GthPotential.n_elecs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.r_loc"><code class="docutils literal notranslate"><span class="pre">GthPotential.r_loc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl"><code class="docutils literal notranslate"><span class="pre">GthPotential.nexp_ppl</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl"><code class="docutils literal notranslate"><span class="pre">GthPotential.c_exp_ppl</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.radii"><code class="docutils literal notranslate"><span class="pre">GthPotential.radii</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.nprj"><code class="docutils literal notranslate"><span class="pre">GthPotential.nprj</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl"><code class="docutils literal notranslate"><span class="pre">GthPotential.nprj_ppnl</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl"><code class="docutils literal notranslate"><span class="pre">GthPotential.hprj_ppnl</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id28"><code class="docutils literal notranslate"><span class="pre">GthPotential.c_exp_ppl</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.from_section"><code class="docutils literal notranslate"><span class="pre">GthPotential.from_section()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.from_str"><code class="docutils literal notranslate"><span class="pre">GthPotential.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.get_keyword"><code class="docutils literal notranslate"><span class="pre">GthPotential.get_keyword()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.get_section"><code class="docutils literal notranslate"><span class="pre">GthPotential.get_section()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.GthPotential.get_str"><code class="docutils literal notranslate"><span class="pre">GthPotential.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id29"><code class="docutils literal notranslate"><span class="pre">GthPotential.hprj_ppnl</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id30"><code class="docutils literal notranslate"><span class="pre">GthPotential.n_elecs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id31"><code class="docutils literal notranslate"><span class="pre">GthPotential.nexp_ppl</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id32"><code class="docutils literal notranslate"><span class="pre">GthPotential.nprj</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id33"><code class="docutils literal notranslate"><span class="pre">GthPotential.nprj_ppnl</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id34"><code class="docutils literal notranslate"><span class="pre">GthPotential.r_loc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id35"><code class="docutils literal notranslate"><span class="pre">GthPotential.radii</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Keyword"><code class="docutils literal notranslate"><span class="pre">Keyword</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Keyword.as_dict"><code class="docutils literal notranslate"><span class="pre">Keyword.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Keyword.from_dict"><code class="docutils literal notranslate"><span class="pre">Keyword.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Keyword.from_str"><code class="docutils literal notranslate"><span class="pre">Keyword.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Keyword.get_str"><code class="docutils literal notranslate"><span class="pre">Keyword.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Keyword.verbosity"><code class="docutils literal notranslate"><span class="pre">Keyword.verbosity()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.KeywordList"><code class="docutils literal notranslate"><span class="pre">KeywordList</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.KeywordList.append"><code class="docutils literal notranslate"><span class="pre">KeywordList.append()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.KeywordList.extend"><code class="docutils literal notranslate"><span class="pre">KeywordList.extend()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.KeywordList.get_str"><code class="docutils literal notranslate"><span class="pre">KeywordList.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.KeywordList.verbosity"><code class="docutils literal notranslate"><span class="pre">KeywordList.verbosity()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Kind"><code class="docutils literal notranslate"><span class="pre">Kind</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.KpointSet"><code class="docutils literal notranslate"><span class="pre">KpointSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Kpoint_Set"><code class="docutils literal notranslate"><span class="pre">Kpoint_Set</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Kpoints"><code class="docutils literal notranslate"><span class="pre">Kpoints</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Kpoints.from_kpoints"><code class="docutils literal notranslate"><span class="pre">Kpoints.from_kpoints()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.LDOS"><code class="docutils literal notranslate"><span class="pre">LDOS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.MOCubes"><code class="docutils literal notranslate"><span class="pre">MOCubes</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.MO_Cubes"><code class="docutils literal notranslate"><span class="pre">MO_Cubes</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Mgrid"><code class="docutils literal notranslate"><span class="pre">Mgrid</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.OrbitalTransformation"><code class="docutils literal notranslate"><span class="pre">OrbitalTransformation</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PBE"><code class="docutils literal notranslate"><span class="pre">PBE</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PDOS"><code class="docutils literal notranslate"><span class="pre">PDOS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialFile"><code class="docutils literal notranslate"><span class="pre">PotentialFile</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialFile.from_str"><code class="docutils literal notranslate"><span class="pre">PotentialFile.from_str()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialInfo"><code class="docutils literal notranslate"><span class="pre">PotentialInfo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialInfo.electrons"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialInfo.potential_type"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.potential_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialInfo.nlcc"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.nlcc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialInfo.xc"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.xc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id36"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialInfo.from_str"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id37"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.nlcc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id38"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.potential_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.PotentialInfo.softmatch"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.softmatch()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#id39"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.xc</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.QS"><code class="docutils literal notranslate"><span class="pre">QS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Scf"><code class="docutils literal notranslate"><span class="pre">Scf</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section"><code class="docutils literal notranslate"><span class="pre">Section</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.add"><code class="docutils literal notranslate"><span class="pre">Section.add()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.by_path"><code class="docutils literal notranslate"><span class="pre">Section.by_path()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.check"><code class="docutils literal notranslate"><span class="pre">Section.check()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.get"><code class="docutils literal notranslate"><span class="pre">Section.get()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.get_keyword"><code class="docutils literal notranslate"><span class="pre">Section.get_keyword()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.get_section"><code class="docutils literal notranslate"><span class="pre">Section.get_section()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.get_str"><code class="docutils literal notranslate"><span class="pre">Section.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.inc"><code class="docutils literal notranslate"><span class="pre">Section.inc()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.insert"><code class="docutils literal notranslate"><span class="pre">Section.insert()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.safeset"><code class="docutils literal notranslate"><span class="pre">Section.safeset()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.set"><code class="docutils literal notranslate"><span class="pre">Section.set()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.setitem"><code class="docutils literal notranslate"><span class="pre">Section.setitem()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.silence"><code class="docutils literal notranslate"><span class="pre">Section.silence()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.unset"><code class="docutils literal notranslate"><span class="pre">Section.unset()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.update"><code class="docutils literal notranslate"><span class="pre">Section.update()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Section.verbosity"><code class="docutils literal notranslate"><span class="pre">Section.verbosity()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.SectionList"><code class="docutils literal notranslate"><span class="pre">SectionList</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.SectionList.append"><code class="docutils literal notranslate"><span class="pre">SectionList.append()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.SectionList.extend"><code class="docutils literal notranslate"><span class="pre">SectionList.extend()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.SectionList.get"><code class="docutils literal notranslate"><span class="pre">SectionList.get()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.SectionList.get_str"><code class="docutils literal notranslate"><span class="pre">SectionList.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.SectionList.verbosity"><code class="docutils literal notranslate"><span class="pre">SectionList.verbosity()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Smear"><code class="docutils literal notranslate"><span class="pre">Smear</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Subsys"><code class="docutils literal notranslate"><span class="pre">Subsys</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.VHartreeCube"><code class="docutils literal notranslate"><span class="pre">VHartreeCube</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.V_Hartree_Cube"><code class="docutils literal notranslate"><span class="pre">V_Hartree_Cube</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.XCFunctional"><code class="docutils literal notranslate"><span class="pre">XCFunctional</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Xc_Functional"><code class="docutils literal notranslate"><span class="pre">Xc_Functional</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.cp2k.html#module-pymatgen.io.cp2k.outputs">pymatgen.io.cp2k.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.band_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.calculation_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.charge"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.charge</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.complete_dos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.completed"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.completed</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.convergence"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.convergence()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.cp2k_version</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.is_hubbard</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.is_metal</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.is_molecule</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.multiplicity</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.num_warnings</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_atomic_kind_info()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_bandstructure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_cell_params()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_chi_tensor()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_cp2k_params()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_dft_params()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_dos()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_energies()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_files()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_forces()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_global_params()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_gtensor()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_hirshfeld()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_homo_lumo()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_hyperfine()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_initial_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_input()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_ionic_steps()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_mo_eigenvalues()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_mulliken()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_nmr_shift()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_opt_steps()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_overlap_condition()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_plus_u_params()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_qs_params()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_raman()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_scf_opt()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_scf_params()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_stresses()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_structures()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_tddfpt()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_timing()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_total_numbers()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.project_name"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.project_name</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.ran_successfully()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.read_pattern()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.read_table_pattern()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.run_type"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.run_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.spin_polarized</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.parse_dos"><code class="docutils literal notranslate"><span class="pre">parse_dos()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.parse_energy_file"><code class="docutils literal notranslate"><span class="pre">parse_energy_file()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.outputs.parse_pdos"><code class="docutils literal notranslate"><span class="pre">parse_pdos()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.cp2k.html#module-pymatgen.io.cp2k.sets">pymatgen.io.cp2k.sets module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.CellOptSet"><code class="docutils literal notranslate"><span class="pre">CellOptSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.Cp2kValidationError"><code class="docutils literal notranslate"><span class="pre">Cp2kValidationError</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION"><code class="docutils literal notranslate"><span class="pre">Cp2kValidationError.CP2K_VERSION</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet"><code class="docutils literal notranslate"><span class="pre">DftSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_epr"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_epr()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_fast_minimization()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_hybrid"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_hybrid()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_hyperfine"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_hyperfine()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_localize"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_localize()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_motion"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_motion()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_nmr"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_nmr()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_nonperiodic()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_polar"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_polar()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_robust_minimization()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_spinspin"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_spinspin()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_tddfpt"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_tddfpt()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_vdw_potential()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_very_strict_minimization()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.create_subsys"><code class="docutils literal notranslate"><span class="pre">DftSet.create_subsys()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential"><code class="docutils literal notranslate"><span class="pre">DftSet.get_basis_and_potential()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis"><code class="docutils literal notranslate"><span class="pre">DftSet.get_cutoff_from_basis()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.get_xc_functionals"><code class="docutils literal notranslate"><span class="pre">DftSet.get_xc_functionals()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters"><code class="docutils literal notranslate"><span class="pre">DftSet.modify_dft_print_iters()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_bandstructure"><code class="docutils literal notranslate"><span class="pre">DftSet.print_bandstructure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_dos"><code class="docutils literal notranslate"><span class="pre">DftSet.print_dos()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_e_density"><code class="docutils literal notranslate"><span class="pre">DftSet.print_e_density()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_forces"><code class="docutils literal notranslate"><span class="pre">DftSet.print_forces()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_hirshfeld"><code class="docutils literal notranslate"><span class="pre">DftSet.print_hirshfeld()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_ldos"><code class="docutils literal notranslate"><span class="pre">DftSet.print_ldos()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_mo"><code class="docutils literal notranslate"><span class="pre">DftSet.print_mo()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_mo_cubes"><code class="docutils literal notranslate"><span class="pre">DftSet.print_mo_cubes()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_mulliken"><code class="docutils literal notranslate"><span class="pre">DftSet.print_mulliken()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_pdos"><code class="docutils literal notranslate"><span class="pre">DftSet.print_pdos()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.print_v_hartree"><code class="docutils literal notranslate"><span class="pre">DftSet.print_v_hartree()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.set_charge"><code class="docutils literal notranslate"><span class="pre">DftSet.set_charge()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.validate"><code class="docutils literal notranslate"><span class="pre">DftSet.validate()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.write_basis_set_file"><code class="docutils literal notranslate"><span class="pre">DftSet.write_basis_set_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.DftSet.write_potential_file"><code class="docutils literal notranslate"><span class="pre">DftSet.write_potential_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.HybridCellOptSet"><code class="docutils literal notranslate"><span class="pre">HybridCellOptSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.HybridRelaxSet"><code class="docutils literal notranslate"><span class="pre">HybridRelaxSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.HybridStaticSet"><code class="docutils literal notranslate"><span class="pre">HybridStaticSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.RelaxSet"><code class="docutils literal notranslate"><span class="pre">RelaxSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.sets.StaticSet"><code class="docutils literal notranslate"><span class="pre">StaticSet</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.cp2k.html#module-pymatgen.io.cp2k.utils">pymatgen.io.cp2k.utils module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.utils.chunk"><code class="docutils literal notranslate"><span class="pre">chunk()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff"><code class="docutils literal notranslate"><span class="pre">get_truncated_coulomb_cutoff()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.utils.get_unique_site_indices"><code class="docutils literal notranslate"><span class="pre">get_unique_site_indices()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.utils.natural_keys"><code class="docutils literal notranslate"><span class="pre">natural_keys()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.utils.postprocessor"><code class="docutils literal notranslate"><span class="pre">postprocessor()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.utils.preprocessor"><code class="docutils literal notranslate"><span class="pre">preprocessor()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.exciting.html">pymatgen.io.exciting package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.exciting.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.exciting.html#module-pymatgen.io.exciting.inputs">pymatgen.io.exciting.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput"><code class="docutils literal notranslate"><span class="pre">ExcitingInput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.structure"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.title"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.title</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.lockxyz"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.lockxyz</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.bohr2ang</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.from_file"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.from_str"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#id0"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.lockxyz</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.write_etree"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.write_etree()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.write_file"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.write_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.exciting.html#pymatgen.io.exciting.inputs.ExcitingInput.write_string"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.write_string()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.feff.html">pymatgen.io.feff package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.feff.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.feff.html#module-pymatgen.io.feff.inputs">pymatgen.io.feff.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms"><code class="docutils literal notranslate"><span class="pre">Atoms</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms.atoms_string_from_file"><code class="docutils literal notranslate"><span class="pre">Atoms.atoms_string_from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms.cluster"><code class="docutils literal notranslate"><span class="pre">Atoms.cluster</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms.cluster_from_file"><code class="docutils literal notranslate"><span class="pre">Atoms.cluster_from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms.get_lines"><code class="docutils literal notranslate"><span class="pre">Atoms.get_lines()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms.write_file"><code class="docutils literal notranslate"><span class="pre">Atoms.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.FeffParseError"><code class="docutils literal notranslate"><span class="pre">FeffParseError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Header"><code class="docutils literal notranslate"><span class="pre">Header</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Header.formula"><code class="docutils literal notranslate"><span class="pre">Header.formula</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Header.from_cif_file"><code class="docutils literal notranslate"><span class="pre">Header.from_cif_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Header.from_file"><code class="docutils literal notranslate"><span class="pre">Header.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Header.from_str"><code class="docutils literal notranslate"><span class="pre">Header.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Header.header_string_from_file"><code class="docutils literal notranslate"><span class="pre">Header.header_string_from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Header.structure_symmetry"><code class="docutils literal notranslate"><span class="pre">Header.structure_symmetry</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Header.write_file"><code class="docutils literal notranslate"><span class="pre">Header.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Paths"><code class="docutils literal notranslate"><span class="pre">Paths</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Paths.write_file"><code class="docutils literal notranslate"><span class="pre">Paths.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Potential"><code class="docutils literal notranslate"><span class="pre">Potential</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Potential.pot_dict_from_str"><code class="docutils literal notranslate"><span class="pre">Potential.pot_dict_from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Potential.pot_string_from_file"><code class="docutils literal notranslate"><span class="pre">Potential.pot_string_from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Potential.write_file"><code class="docutils literal notranslate"><span class="pre">Potential.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Tags"><code class="docutils literal notranslate"><span class="pre">Tags</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Tags.as_dict"><code class="docutils literal notranslate"><span class="pre">Tags.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Tags.diff"><code class="docutils literal notranslate"><span class="pre">Tags.diff()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Tags.from_dict"><code class="docutils literal notranslate"><span class="pre">Tags.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Tags.from_file"><code class="docutils literal notranslate"><span class="pre">Tags.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Tags.get_str"><code class="docutils literal notranslate"><span class="pre">Tags.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Tags.proc_val"><code class="docutils literal notranslate"><span class="pre">Tags.proc_val()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Tags.write_file"><code class="docutils literal notranslate"><span class="pre">Tags.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index"><code class="docutils literal notranslate"><span class="pre">get_absorbing_atom_symbol_index()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.get_atom_map"><code class="docutils literal notranslate"><span class="pre">get_atom_map()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.feff.html#module-pymatgen.io.feff.outputs">pymatgen.io.feff.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Eels"><code class="docutils literal notranslate"><span class="pre">Eels</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Eels.as_dict"><code class="docutils literal notranslate"><span class="pre">Eels.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Eels.atomic_background"><code class="docutils literal notranslate"><span class="pre">Eels.atomic_background</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Eels.energies"><code class="docutils literal notranslate"><span class="pre">Eels.energies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Eels.fine_structure"><code class="docutils literal notranslate"><span class="pre">Eels.fine_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Eels.from_file"><code class="docutils literal notranslate"><span class="pre">Eels.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Eels.total_spectrum"><code class="docutils literal notranslate"><span class="pre">Eels.total_spectrum</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.LDos"><code class="docutils literal notranslate"><span class="pre">LDos</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.LDos.charge_transfer_from_file"><code class="docutils literal notranslate"><span class="pre">LDos.charge_transfer_from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.LDos.charge_transfer_to_str"><code class="docutils literal notranslate"><span class="pre">LDos.charge_transfer_to_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.LDos.from_file"><code class="docutils literal notranslate"><span class="pre">LDos.from_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu"><code class="docutils literal notranslate"><span class="pre">Xmu</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.as_dict"><code class="docutils literal notranslate"><span class="pre">Xmu.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.calc"><code class="docutils literal notranslate"><span class="pre">Xmu.calc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.chi"><code class="docutils literal notranslate"><span class="pre">Xmu.chi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.e_fermi"><code class="docutils literal notranslate"><span class="pre">Xmu.e_fermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.edge"><code class="docutils literal notranslate"><span class="pre">Xmu.edge</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.energies"><code class="docutils literal notranslate"><span class="pre">Xmu.energies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.from_file"><code class="docutils literal notranslate"><span class="pre">Xmu.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.material_formula"><code class="docutils literal notranslate"><span class="pre">Xmu.material_formula</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.mu"><code class="docutils literal notranslate"><span class="pre">Xmu.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.mu0"><code class="docutils literal notranslate"><span class="pre">Xmu.mu0</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.relative_energies"><code class="docutils literal notranslate"><span class="pre">Xmu.relative_energies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.source"><code class="docutils literal notranslate"><span class="pre">Xmu.source</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.outputs.Xmu.wavenumber"><code class="docutils literal notranslate"><span class="pre">Xmu.wavenumber</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.feff.html#module-pymatgen.io.feff.sets">pymatgen.io.feff.sets module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.AbstractFeffInputSet"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.AbstractFeffInputSet.all_input"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.all_input()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.AbstractFeffInputSet.atoms"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.AbstractFeffInputSet.header"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.header()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.AbstractFeffInputSet.potential"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.potential</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.AbstractFeffInputSet.tags"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.tags</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.AbstractFeffInputSet.write_input"><code class="docutils literal notranslate"><span class="pre">AbstractFeffInputSet.write_input()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.FEFFDictSet"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.FEFFDictSet.atoms"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.FEFFDictSet.from_directory"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.from_directory()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.FEFFDictSet.header"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.header()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.FEFFDictSet.potential"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.potential</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.FEFFDictSet.tags"><code class="docutils literal notranslate"><span class="pre">FEFFDictSet.tags</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPEELSDictSet"><code class="docutils literal notranslate"><span class="pre">MPEELSDictSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPELNESSet"><code class="docutils literal notranslate"><span class="pre">MPELNESSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPELNESSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPELNESSet.CONFIG</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPEXAFSSet"><code class="docutils literal notranslate"><span class="pre">MPEXAFSSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPEXAFSSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPEXAFSSet.CONFIG</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPEXELFSSet"><code class="docutils literal notranslate"><span class="pre">MPEXELFSSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPEXELFSSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPEXELFSSet.CONFIG</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPXANESSet"><code class="docutils literal notranslate"><span class="pre">MPXANESSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.sets.MPXANESSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPXANESSet.CONFIG</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.jdftx.html">pymatgen.io.jdftx package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.generic_tags">pymatgen.io.jdftx.generic_tags module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag"><code class="docutils literal notranslate"><span class="pre">AbstractTag</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.allow_list_representation"><code class="docutils literal notranslate"><span class="pre">AbstractTag.allow_list_representation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.can_repeat"><code class="docutils literal notranslate"><span class="pre">AbstractTag.can_repeat</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.defer_until_struc"><code class="docutils literal notranslate"><span class="pre">AbstractTag.defer_until_struc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.get_dict_representation"><code class="docutils literal notranslate"><span class="pre">AbstractTag.get_dict_representation()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.get_list_representation"><code class="docutils literal notranslate"><span class="pre">AbstractTag.get_list_representation()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">AbstractTag.get_token_len()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.is_tag_container"><code class="docutils literal notranslate"><span class="pre">AbstractTag.is_tag_container</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.multiline_tag"><code class="docutils literal notranslate"><span class="pre">AbstractTag.multiline_tag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.optional"><code class="docutils literal notranslate"><span class="pre">AbstractTag.optional</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.read"><code class="docutils literal notranslate"><span class="pre">AbstractTag.read()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">AbstractTag.validate_value_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.write"><code class="docutils literal notranslate"><span class="pre">AbstractTag.write()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.write_tagname"><code class="docutils literal notranslate"><span class="pre">AbstractTag.write_tagname</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.AbstractTag.write_value"><code class="docutils literal notranslate"><span class="pre">AbstractTag.write_value</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.BoolTag"><code class="docutils literal notranslate"><span class="pre">BoolTag</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.BoolTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">BoolTag.get_token_len()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.BoolTag.raise_value_error"><code class="docutils literal notranslate"><span class="pre">BoolTag.raise_value_error()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.BoolTag.read"><code class="docutils literal notranslate"><span class="pre">BoolTag.read()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.BoolTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">BoolTag.validate_value_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.BoolTag.write"><code class="docutils literal notranslate"><span class="pre">BoolTag.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.BoolTagContainer"><code class="docutils literal notranslate"><span class="pre">BoolTagContainer</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.BoolTagContainer.read"><code class="docutils literal notranslate"><span class="pre">BoolTagContainer.read()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.ClassPrintFormatter"><code class="docutils literal notranslate"><span class="pre">ClassPrintFormatter</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.DumpTagContainer"><code class="docutils literal notranslate"><span class="pre">DumpTagContainer</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.DumpTagContainer.read"><code class="docutils literal notranslate"><span class="pre">DumpTagContainer.read()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.FloatTag"><code class="docutils literal notranslate"><span class="pre">FloatTag</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.FloatTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">FloatTag.get_token_len()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.FloatTag.prec"><code class="docutils literal notranslate"><span class="pre">FloatTag.prec</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.FloatTag.read"><code class="docutils literal notranslate"><span class="pre">FloatTag.read()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.FloatTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">FloatTag.validate_value_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.FloatTag.write"><code class="docutils literal notranslate"><span class="pre">FloatTag.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.InitMagMomTag"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.InitMagMomTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag.get_token_len()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.InitMagMomTag.read"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag.read()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.InitMagMomTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag.validate_value_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.InitMagMomTag.write"><code class="docutils literal notranslate"><span class="pre">InitMagMomTag.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.IntTag"><code class="docutils literal notranslate"><span class="pre">IntTag</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.IntTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">IntTag.get_token_len()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.IntTag.read"><code class="docutils literal notranslate"><span class="pre">IntTag.read()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.IntTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">IntTag.validate_value_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.IntTag.write"><code class="docutils literal notranslate"><span class="pre">IntTag.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.MultiformatTag"><code class="docutils literal notranslate"><span class="pre">MultiformatTag</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.MultiformatTag.format_options"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.format_options</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.MultiformatTag.get_format_index_for_str_value"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.get_format_index_for_str_value()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.MultiformatTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.get_token_len()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.MultiformatTag.raise_invalid_format_option_error"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.raise_invalid_format_option_error()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.MultiformatTag.read"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.read()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.MultiformatTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.validate_value_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.MultiformatTag.write"><code class="docutils literal notranslate"><span class="pre">MultiformatTag.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.StrTag"><code class="docutils literal notranslate"><span class="pre">StrTag</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.StrTag.get_token_len"><code class="docutils literal notranslate"><span class="pre">StrTag.get_token_len()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.StrTag.options"><code class="docutils literal notranslate"><span class="pre">StrTag.options</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.StrTag.read"><code class="docutils literal notranslate"><span class="pre">StrTag.read()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.StrTag.validate_value_type"><code class="docutils literal notranslate"><span class="pre">StrTag.validate_value_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.StrTag.write"><code class="docutils literal notranslate"><span class="pre">StrTag.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer"><code class="docutils literal notranslate"><span class="pre">TagContainer</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.get_dict_representation"><code class="docutils literal notranslate"><span class="pre">TagContainer.get_dict_representation()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.get_list_representation"><code class="docutils literal notranslate"><span class="pre">TagContainer.get_list_representation()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.get_token_len"><code class="docutils literal notranslate"><span class="pre">TagContainer.get_token_len()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.is_tag_container"><code class="docutils literal notranslate"><span class="pre">TagContainer.is_tag_container</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.linebreak_nth_entry"><code class="docutils literal notranslate"><span class="pre">TagContainer.linebreak_nth_entry</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.read"><code class="docutils literal notranslate"><span class="pre">TagContainer.read()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.subtags"><code class="docutils literal notranslate"><span class="pre">TagContainer.subtags</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.validate_value_type"><code class="docutils literal notranslate"><span class="pre">TagContainer.validate_value_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.generic_tags.TagContainer.write"><code class="docutils literal notranslate"><span class="pre">TagContainer.write()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.inputs">pymatgen.io.jdftx.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.append_tag"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.append_tag()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.as_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.copy"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.copy()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.from_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.from_file"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.from_jdftxstructure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_jdftxstructure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.from_str"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.from_structure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.from_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.get_dict_representation"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_dict_representation()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.get_list_representation"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_list_representation()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.get_text_list"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.get_text_list()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.path_parent"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.path_parent</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.structure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.to_jdftxstructure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.to_jdftxstructure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.to_pmg_structure"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.to_pmg_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.validate_tags"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.validate_tags()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXInfile.write_file"><code class="docutils literal notranslate"><span class="pre">JDFTXInfile.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.structure"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.selective_dynamics"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.selective_dynamics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.sort_structure"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.sort_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.as_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.from_file"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.from_jdftxinfile"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.from_jdftxinfile()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.from_str"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.get_str"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.natoms"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.natoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id0"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.selective_dynamics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id1"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.sort_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id2"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.write_cart_coords"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.write_cart_coords</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.inputs.JDFTXStructure.write_file"><code class="docutils literal notranslate"><span class="pre">JDFTXStructure.write_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.jdftxinfile_master_format">pymatgen.io.jdftx.jdftxinfile_master_format module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxinfile_master_format.get_dump_tag_container"><code class="docutils literal notranslate"><span class="pre">get_dump_tag_container()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxinfile_master_format.get_tag_object"><code class="docutils literal notranslate"><span class="pre">get_tag_object()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.jdftxinfile_ref_options">pymatgen.io.jdftx.jdftxinfile_ref_options module</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.jdftxoutfileslice">pymatgen.io.jdftx.jdftxoutfileslice module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.prefix"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.prefix</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jstrucs"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jstrucs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_fluid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_fluid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_electronic"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_electronic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_ionic"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_ionic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.xc_func"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.xc_func</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_initial"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice_initial</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_final"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice_final</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.a"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.a</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.b"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.b</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.c"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.c</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fftgrid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.fftgrid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.geom_opt</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.geom_opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.efermi"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.egap"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.egap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.emin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emax"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.emax</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.homo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lumo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo_filling"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.homo_filling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo_filling"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lumo_filling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_metal"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_metal</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.etype"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.broadening_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.broadening</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.kgrid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.kgrid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.truncation_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_radius"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.truncation_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pwcut"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.pwcut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.rhocut"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.rhocut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pp_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.pp_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.total_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.semicore_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.valence_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.total_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.semicore_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.valence_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nbands"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_elements</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements_int"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_elements_int</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_types"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.spintype"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.spintype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nspin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nspin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nat"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nat</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_initial"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords_initial</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_final"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords_final</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_solvation"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_solvation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fluid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.fluid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_gc"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_gc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_bgw"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_bgw</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_eigstats"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_eigstats</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_parsable_pseudo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_parsable_pseudo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id7"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.a</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.alpha"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id8"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id9"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords_final</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id10"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_coords_initial</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id11"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_elements</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id12"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_elements_int</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id13"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.atom_types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id14"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.b</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id15"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.broadening</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id16"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.broadening_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id17"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.c</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.constant_lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.constant_lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.converged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.determine_is_metal"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.determine_is_metal()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.e"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id18"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id19"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.egap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_alpha"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_e"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_grad_k"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_linmin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elec_nstep"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elec_nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.elecmindata"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.elecmindata</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.electronic_output"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.electronic_output</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id20"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.emax</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id21"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.emin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.eopt_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.eopt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id22"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id23"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.fftgrid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id24"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.fluid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.forces"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.forces</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id25"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.geom_opt</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id26"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.geom_opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.grad_k"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id27"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_eigstats</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id28"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_parsable_pseudo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id29"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.has_solvation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id30"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.homo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id31"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.homo_filling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id32"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_bgw</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id33"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_gc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id34"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.is_metal</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id35"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_electronic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id36"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_fluid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id37"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_ionic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id38"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jsettings_lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id39"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.jstrucs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id40"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.kgrid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id41"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id42"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice_final</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id43"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lattice_initial</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.linmin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id44"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lumo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id45"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.lumo_filling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.mu"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id46"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nat</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id47"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id48"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nspin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nstep"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.parsable_pseudos"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.parsable_pseudos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id49"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.pp_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id50"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.prefix</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id51"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.pwcut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id52"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.rhocut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id53"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.semicore_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id54"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.semicore_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id55"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.spintype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.strain"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.strain</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.stress"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.structure"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.t_s"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.t_s</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.to_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.to_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.tot_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id56"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.total_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id57"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.total_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.trajectory"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.trajectory</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id58"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.truncation_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id59"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.truncation_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id60"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.valence_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id61"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.valence_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.write"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.write()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id62"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfileSlice.xc_func</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jdftxoutfileslice.get_pseudo_read_section_bounds"><code class="docutils literal notranslate"><span class="pre">get_pseudo_read_section_bounds()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.jelstep">pymatgen.io.jdftx.jelstep module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep"><code class="docutils literal notranslate"><span class="pre">JElStep</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.opt_type"><code class="docutils literal notranslate"><span class="pre">JElStep.opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.etype"><code class="docutils literal notranslate"><span class="pre">JElStep.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.nstep"><code class="docutils literal notranslate"><span class="pre">JElStep.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.e"><code class="docutils literal notranslate"><span class="pre">JElStep.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.grad_k"><code class="docutils literal notranslate"><span class="pre">JElStep.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.alpha"><code class="docutils literal notranslate"><span class="pre">JElStep.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.linmin"><code class="docutils literal notranslate"><span class="pre">JElStep.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.t_s"><code class="docutils literal notranslate"><span class="pre">JElStep.t_s</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.mu"><code class="docutils literal notranslate"><span class="pre">JElStep.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.nelectrons"><code class="docutils literal notranslate"><span class="pre">JElStep.nelectrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JElStep.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JElStep.tot_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.subspacerotationadjust"><code class="docutils literal notranslate"><span class="pre">JElStep.subspacerotationadjust</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id63"><code class="docutils literal notranslate"><span class="pre">JElStep.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id64"><code class="docutils literal notranslate"><span class="pre">JElStep.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.converged"><code class="docutils literal notranslate"><span class="pre">JElStep.converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.converged_reason"><code class="docutils literal notranslate"><span class="pre">JElStep.converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id65"><code class="docutils literal notranslate"><span class="pre">JElStep.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id66"><code class="docutils literal notranslate"><span class="pre">JElStep.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id67"><code class="docutils literal notranslate"><span class="pre">JElStep.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id68"><code class="docutils literal notranslate"><span class="pre">JElStep.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id69"><code class="docutils literal notranslate"><span class="pre">JElStep.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id70"><code class="docutils literal notranslate"><span class="pre">JElStep.nelectrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id71"><code class="docutils literal notranslate"><span class="pre">JElStep.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id72"><code class="docutils literal notranslate"><span class="pre">JElStep.opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id73"><code class="docutils literal notranslate"><span class="pre">JElStep.subspacerotationadjust</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id74"><code class="docutils literal notranslate"><span class="pre">JElStep.t_s</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElStep.to_dict"><code class="docutils literal notranslate"><span class="pre">JElStep.to_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id75"><code class="docutils literal notranslate"><span class="pre">JElStep.tot_magneticmoment</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps"><code class="docutils literal notranslate"><span class="pre">JElSteps</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.opt_type"><code class="docutils literal notranslate"><span class="pre">JElSteps.opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.etype"><code class="docutils literal notranslate"><span class="pre">JElSteps.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.iter_flag"><code class="docutils literal notranslate"><span class="pre">JElSteps.iter_flag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.converged"><code class="docutils literal notranslate"><span class="pre">JElSteps.converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.converged_reason"><code class="docutils literal notranslate"><span class="pre">JElSteps.converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.slices"><code class="docutils literal notranslate"><span class="pre">JElSteps.slices</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.e"><code class="docutils literal notranslate"><span class="pre">JElSteps.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.grad_k"><code class="docutils literal notranslate"><span class="pre">JElSteps.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.alpha"><code class="docutils literal notranslate"><span class="pre">JElSteps.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.linmin"><code class="docutils literal notranslate"><span class="pre">JElSteps.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.t_s"><code class="docutils literal notranslate"><span class="pre">JElSteps.t_s</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.mu"><code class="docutils literal notranslate"><span class="pre">JElSteps.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.nelectrons"><code class="docutils literal notranslate"><span class="pre">JElSteps.nelectrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JElSteps.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JElSteps.tot_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.subspacerotationadjust"><code class="docutils literal notranslate"><span class="pre">JElSteps.subspacerotationadjust</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.nstep"><code class="docutils literal notranslate"><span class="pre">JElSteps.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id76"><code class="docutils literal notranslate"><span class="pre">JElSteps.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id77"><code class="docutils literal notranslate"><span class="pre">JElSteps.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id78"><code class="docutils literal notranslate"><span class="pre">JElSteps.converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id79"><code class="docutils literal notranslate"><span class="pre">JElSteps.converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id80"><code class="docutils literal notranslate"><span class="pre">JElSteps.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id81"><code class="docutils literal notranslate"><span class="pre">JElSteps.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id82"><code class="docutils literal notranslate"><span class="pre">JElSteps.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id83"><code class="docutils literal notranslate"><span class="pre">JElSteps.iter_flag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id84"><code class="docutils literal notranslate"><span class="pre">JElSteps.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id85"><code class="docutils literal notranslate"><span class="pre">JElSteps.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id86"><code class="docutils literal notranslate"><span class="pre">JElSteps.nelectrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id87"><code class="docutils literal notranslate"><span class="pre">JElSteps.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id88"><code class="docutils literal notranslate"><span class="pre">JElSteps.opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id89"><code class="docutils literal notranslate"><span class="pre">JElSteps.slices</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id90"><code class="docutils literal notranslate"><span class="pre">JElSteps.subspacerotationadjust</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id91"><code class="docutils literal notranslate"><span class="pre">JElSteps.t_s</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jelstep.JElSteps.to_dict"><code class="docutils literal notranslate"><span class="pre">JElSteps.to_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id92"><code class="docutils literal notranslate"><span class="pre">JElSteps.tot_magneticmoment</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.jminsettings">pymatgen.io.jdftx.jminsettings module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettings"><code class="docutils literal notranslate"><span class="pre">JMinSettings</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettings.params"><code class="docutils literal notranslate"><span class="pre">JMinSettings.params</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic"><code class="docutils literal notranslate"><span class="pre">JMinSettingsElectronic</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettingsElectronic.start_flag"><code class="docutils literal notranslate"><span class="pre">JMinSettingsElectronic.start_flag</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettingsFluid"><code class="docutils literal notranslate"><span class="pre">JMinSettingsFluid</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettingsFluid.start_flag"><code class="docutils literal notranslate"><span class="pre">JMinSettingsFluid.start_flag</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettingsIonic"><code class="docutils literal notranslate"><span class="pre">JMinSettingsIonic</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettingsIonic.start_flag"><code class="docutils literal notranslate"><span class="pre">JMinSettingsIonic.start_flag</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettingsLattice"><code class="docutils literal notranslate"><span class="pre">JMinSettingsLattice</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.jminsettings.JMinSettingsLattice.start_flag"><code class="docutils literal notranslate"><span class="pre">JMinSettingsLattice.start_flag</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.joutstructure">pymatgen.io.jdftx.joutstructure module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure"><code class="docutils literal notranslate"><span class="pre">JOutStructure</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.opt_type"><code class="docutils literal notranslate"><span class="pre">JOutStructure.opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.etype"><code class="docutils literal notranslate"><span class="pre">JOutStructure.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.eopt_type"><code class="docutils literal notranslate"><span class="pre">JOutStructure.eopt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.emin_flag"><code class="docutils literal notranslate"><span class="pre">JOutStructure.emin_flag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.ecomponents"><code class="docutils literal notranslate"><span class="pre">JOutStructure.ecomponents</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.elecmindata"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elecmindata</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.stress"><code class="docutils literal notranslate"><span class="pre">JOutStructure.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.strain"><code class="docutils literal notranslate"><span class="pre">JOutStructure.strain</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.nstep"><code class="docutils literal notranslate"><span class="pre">JOutStructure.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.e"><code class="docutils literal notranslate"><span class="pre">JOutStructure.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.grad_k"><code class="docutils literal notranslate"><span class="pre">JOutStructure.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.alpha"><code class="docutils literal notranslate"><span class="pre">JOutStructure.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.linmin"><code class="docutils literal notranslate"><span class="pre">JOutStructure.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.t_s"><code class="docutils literal notranslate"><span class="pre">JOutStructure.t_s</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged"><code class="docutils literal notranslate"><span class="pre">JOutStructure.geom_converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged_reason"><code class="docutils literal notranslate"><span class="pre">JOutStructure.geom_converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.line_types"><code class="docutils literal notranslate"><span class="pre">JOutStructure.line_types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.selective_dynamics"><code class="docutils literal notranslate"><span class="pre">JOutStructure.selective_dynamics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.mu"><code class="docutils literal notranslate"><span class="pre">JOutStructure.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.nelectrons"><code class="docutils literal notranslate"><span class="pre">JOutStructure.nelectrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JOutStructure.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JOutStructure.tot_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_nstep"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_e"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_grad_k"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_alpha"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.elec_linmin"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.structure"><code class="docutils literal notranslate"><span class="pre">JOutStructure.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id93"><code class="docutils literal notranslate"><span class="pre">JOutStructure.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id94"><code class="docutils literal notranslate"><span class="pre">JOutStructure.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.charges"><code class="docutils literal notranslate"><span class="pre">JOutStructure.charges</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id95"><code class="docutils literal notranslate"><span class="pre">JOutStructure.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id96"><code class="docutils literal notranslate"><span class="pre">JOutStructure.ecomponents</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id97"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id98"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id99"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id100"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id101"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elec_nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id102"><code class="docutils literal notranslate"><span class="pre">JOutStructure.elecmindata</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id103"><code class="docutils literal notranslate"><span class="pre">JOutStructure.emin_flag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id104"><code class="docutils literal notranslate"><span class="pre">JOutStructure.eopt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id105"><code class="docutils literal notranslate"><span class="pre">JOutStructure.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.forces"><code class="docutils literal notranslate"><span class="pre">JOutStructure.forces</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id106"><code class="docutils literal notranslate"><span class="pre">JOutStructure.geom_converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id107"><code class="docutils literal notranslate"><span class="pre">JOutStructure.geom_converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id108"><code class="docutils literal notranslate"><span class="pre">JOutStructure.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id109"><code class="docutils literal notranslate"><span class="pre">JOutStructure.line_types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id110"><code class="docutils literal notranslate"><span class="pre">JOutStructure.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.magnetic_moments"><code class="docutils literal notranslate"><span class="pre">JOutStructure.magnetic_moments</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id111"><code class="docutils literal notranslate"><span class="pre">JOutStructure.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id112"><code class="docutils literal notranslate"><span class="pre">JOutStructure.nelectrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id113"><code class="docutils literal notranslate"><span class="pre">JOutStructure.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id114"><code class="docutils literal notranslate"><span class="pre">JOutStructure.opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id115"><code class="docutils literal notranslate"><span class="pre">JOutStructure.selective_dynamics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id116"><code class="docutils literal notranslate"><span class="pre">JOutStructure.strain</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id117"><code class="docutils literal notranslate"><span class="pre">JOutStructure.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id118"><code class="docutils literal notranslate"><span class="pre">JOutStructure.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id119"><code class="docutils literal notranslate"><span class="pre">JOutStructure.t_s</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructure.JOutStructure.to_dict"><code class="docutils literal notranslate"><span class="pre">JOutStructure.to_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id120"><code class="docutils literal notranslate"><span class="pre">JOutStructure.tot_magneticmoment</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.joutstructures">pymatgen.io.jdftx.joutstructures module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures"><code class="docutils literal notranslate"><span class="pre">JOutStructures</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.out_slice_start_flag"><code class="docutils literal notranslate"><span class="pre">JOutStructures.out_slice_start_flag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.opt_type"><code class="docutils literal notranslate"><span class="pre">JOutStructures.opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged"><code class="docutils literal notranslate"><span class="pre">JOutStructures.geom_converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged_reason"><code class="docutils literal notranslate"><span class="pre">JOutStructures.geom_converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged_reason"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.slices"><code class="docutils literal notranslate"><span class="pre">JOutStructures.slices</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.eopt_type"><code class="docutils literal notranslate"><span class="pre">JOutStructures.eopt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.etype"><code class="docutils literal notranslate"><span class="pre">JOutStructures.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.emin_flag"><code class="docutils literal notranslate"><span class="pre">JOutStructures.emin_flag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.ecomponents"><code class="docutils literal notranslate"><span class="pre">JOutStructures.ecomponents</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.elecmindata"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elecmindata</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.stress"><code class="docutils literal notranslate"><span class="pre">JOutStructures.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.strain"><code class="docutils literal notranslate"><span class="pre">JOutStructures.strain</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.nstep"><code class="docutils literal notranslate"><span class="pre">JOutStructures.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.e"><code class="docutils literal notranslate"><span class="pre">JOutStructures.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.grad_k"><code class="docutils literal notranslate"><span class="pre">JOutStructures.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.alpha"><code class="docutils literal notranslate"><span class="pre">JOutStructures.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.linmin"><code class="docutils literal notranslate"><span class="pre">JOutStructures.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JOutStructures.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JOutStructures.tot_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.mu"><code class="docutils literal notranslate"><span class="pre">JOutStructures.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_e"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_nstep"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_grad_k"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_alpha"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.elec_linmin"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.charges"><code class="docutils literal notranslate"><span class="pre">JOutStructures.charges</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.magnetic_moments"><code class="docutils literal notranslate"><span class="pre">JOutStructures.magnetic_moments</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.selective_dynamics"><code class="docutils literal notranslate"><span class="pre">JOutStructures.selective_dynamics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.structure"><code class="docutils literal notranslate"><span class="pre">JOutStructures.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id125"><code class="docutils literal notranslate"><span class="pre">JOutStructures.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id126"><code class="docutils literal notranslate"><span class="pre">JOutStructures.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id127"><code class="docutils literal notranslate"><span class="pre">JOutStructures.charges</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id128"><code class="docutils literal notranslate"><span class="pre">JOutStructures.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id129"><code class="docutils literal notranslate"><span class="pre">JOutStructures.ecomponents</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id130"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id131"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id132"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id133"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id134"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id135"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id136"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elec_nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id137"><code class="docutils literal notranslate"><span class="pre">JOutStructures.elecmindata</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id138"><code class="docutils literal notranslate"><span class="pre">JOutStructures.emin_flag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id139"><code class="docutils literal notranslate"><span class="pre">JOutStructures.eopt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id140"><code class="docutils literal notranslate"><span class="pre">JOutStructures.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.forces"><code class="docutils literal notranslate"><span class="pre">JOutStructures.forces</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id141"><code class="docutils literal notranslate"><span class="pre">JOutStructures.geom_converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id142"><code class="docutils literal notranslate"><span class="pre">JOutStructures.geom_converged_reason</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id143"><code class="docutils literal notranslate"><span class="pre">JOutStructures.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id144"><code class="docutils literal notranslate"><span class="pre">JOutStructures.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id145"><code class="docutils literal notranslate"><span class="pre">JOutStructures.magnetic_moments</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id146"><code class="docutils literal notranslate"><span class="pre">JOutStructures.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.nelectrons"><code class="docutils literal notranslate"><span class="pre">JOutStructures.nelectrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id147"><code class="docutils literal notranslate"><span class="pre">JOutStructures.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id148"><code class="docutils literal notranslate"><span class="pre">JOutStructures.opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id149"><code class="docutils literal notranslate"><span class="pre">JOutStructures.out_slice_start_flag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id150"><code class="docutils literal notranslate"><span class="pre">JOutStructures.selective_dynamics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id151"><code class="docutils literal notranslate"><span class="pre">JOutStructures.slices</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id152"><code class="docutils literal notranslate"><span class="pre">JOutStructures.strain</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id153"><code class="docutils literal notranslate"><span class="pre">JOutStructures.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id154"><code class="docutils literal notranslate"><span class="pre">JOutStructures.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.joutstructures.JOutStructures.to_dict"><code class="docutils literal notranslate"><span class="pre">JOutStructures.to_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id155"><code class="docutils literal notranslate"><span class="pre">JOutStructures.tot_magneticmoment</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.jdftx.html#module-pymatgen.io.jdftx.outputs">pymatgen.io.jdftx.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.slices"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.slices</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.prefix"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.prefix</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.jstrucs"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jstrucs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_fluid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_fluid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_electronic"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_electronic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_ionic"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_ionic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.xc_func"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.xc_func</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_initial"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice_initial</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_final"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice_final</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.a"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.a</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.b"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.b</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.c"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.c</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.fftgrid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.fftgrid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.geom_opt</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.geom_opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.ecomponents"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.ecomponents</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.efermi"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.egap"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.egap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.emin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.emin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.emax"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.emax</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.homo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.homo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lumo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.homo_filling"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.homo_filling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo_filling"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lumo_filling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.is_metal"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.is_metal</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.converged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.etype"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.broadening_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.broadening</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.kgrid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.kgrid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.truncation_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_radius"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.truncation_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.pwcut"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.pwcut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.rhocut"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.rhocut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.pp_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.pp_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.total_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.semicore_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.valence_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.total_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.semicore_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons_uncharged"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.valence_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.nbands"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_elements</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements_int"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_elements_int</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_types"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.spintype"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.spintype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.nspin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nspin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.nat"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nat</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_initial"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords_initial</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_final"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords_final</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.structure"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.trajectory"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.trajectory</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.has_solvation"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.has_solvation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.fluid"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.fluid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.is_gc"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.is_gc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.eopt_type"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.eopt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.elecmindata"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elecmindata</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.stress"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.strain"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.strain</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.nstep"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.e"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.grad_k"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.alpha"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.linmin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.abs_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.tot_magneticmoment"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.tot_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.mu"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_e"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_nstep"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_grad_k"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_alpha"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_linmin"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id160"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.a</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id161"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.abs_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id162"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id163"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id164"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords_final</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id165"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_coords_initial</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id166"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_elements</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id167"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_elements_int</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id168"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.atom_types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id169"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.b</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id170"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.broadening</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id171"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.broadening_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id172"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.c</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id173"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id174"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id175"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id176"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.egap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id177"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_alpha</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id178"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_e</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id179"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id180"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id181"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elec_nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id182"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.elecmindata</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.electronic_output"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.electronic_output</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id183"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.emax</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id184"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.emin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id185"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.eopt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id186"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.etype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id187"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.fftgrid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id188"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.fluid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.forces"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.forces</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.from_calc_dir"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.from_calc_dir()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.from_file"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id189"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.geom_opt</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id190"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.geom_opt_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id191"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.grad_k</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id192"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.has_solvation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id193"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.homo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id194"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.homo_filling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id195"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.is_gc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id196"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.is_metal</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id197"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_electronic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id198"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_fluid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id199"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_ionic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id200"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jsettings_lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id201"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.jstrucs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id202"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.kgrid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id203"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id204"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice_final</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id205"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lattice_initial</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id206"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.linmin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id207"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lumo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id208"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.lumo_filling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id209"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.mu</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id210"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nat</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id211"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id212"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nspin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id213"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.nstep</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id214"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.pp_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id215"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.prefix</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id216"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.pwcut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id217"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.rhocut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id218"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.semicore_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id219"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.semicore_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id220"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.slices</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id221"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.spintype</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id222"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.strain</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id223"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.stress</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id224"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutfile.to_dict"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.to_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id225"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.tot_magneticmoment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id226"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.total_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id227"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.total_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id228"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.trajectory</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id229"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.truncation_radius</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id230"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.truncation_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id231"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.valence_electrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id232"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.valence_electrons_uncharged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id233"><code class="docutils literal notranslate"><span class="pre">JDFTXOutfile.xc_func</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.calc_dir"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.calc_dir</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.store_vars"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.store_vars</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.paths"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.paths</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.outfile</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.bandProjections"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.bandProjections</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.eigenvals"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.eigenvals</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.orb_label_list"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.orb_label_list</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id234"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.bandProjections</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id235"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.calc_dir</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id236"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.eigenvals</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.from_calc_dir"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.from_calc_dir()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id237"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.orb_label_list</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id238"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.outfile</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile_name"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.outfile_name</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id239"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.paths</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.jdftx.html#id240"><code class="docutils literal notranslate"><span class="pre">JDFTXOutputs.store_vars</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.lammps.html">pymatgen.io.lammps package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lammps.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lammps.html#module-pymatgen.io.lammps.data">pymatgen.io.lammps.data module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData"><code class="docutils literal notranslate"><span class="pre">CombinedData</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.as_lammpsdata"><code class="docutils literal notranslate"><span class="pre">CombinedData.as_lammpsdata()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.disassemble"><code class="docutils literal notranslate"><span class="pre">CombinedData.disassemble()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.from_ff_and_topologies"><code class="docutils literal notranslate"><span class="pre">CombinedData.from_ff_and_topologies()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.from_files"><code class="docutils literal notranslate"><span class="pre">CombinedData.from_files()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.from_lammpsdata"><code class="docutils literal notranslate"><span class="pre">CombinedData.from_lammpsdata()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.from_structure"><code class="docutils literal notranslate"><span class="pre">CombinedData.from_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.get_str"><code class="docutils literal notranslate"><span class="pre">CombinedData.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.parse_xyz"><code class="docutils literal notranslate"><span class="pre">CombinedData.parse_xyz()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.CombinedData.structure"><code class="docutils literal notranslate"><span class="pre">CombinedData.structure</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.ForceField"><code class="docutils literal notranslate"><span class="pre">ForceField</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.ForceField.masses"><code class="docutils literal notranslate"><span class="pre">ForceField.masses</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.ForceField.force_fieldct"><code class="docutils literal notranslate"><span class="pre">ForceField.force_fieldct</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.ForceField.maps"><code class="docutils literal notranslate"><span class="pre">ForceField.maps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.ForceField.from_dict"><code class="docutils literal notranslate"><span class="pre">ForceField.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.ForceField.from_file"><code class="docutils literal notranslate"><span class="pre">ForceField.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.ForceField.to_file"><code class="docutils literal notranslate"><span class="pre">ForceField.to_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsBox"><code class="docutils literal notranslate"><span class="pre">LammpsBox</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsBox.get_box_shift"><code class="docutils literal notranslate"><span class="pre">LammpsBox.get_box_shift()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsBox.get_str"><code class="docutils literal notranslate"><span class="pre">LammpsBox.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsBox.to_lattice"><code class="docutils literal notranslate"><span class="pre">LammpsBox.to_lattice()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsBox.volume"><code class="docutils literal notranslate"><span class="pre">LammpsBox.volume</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData"><code class="docutils literal notranslate"><span class="pre">LammpsData</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.disassemble"><code class="docutils literal notranslate"><span class="pre">LammpsData.disassemble()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.from_ff_and_topologies"><code class="docutils literal notranslate"><span class="pre">LammpsData.from_ff_and_topologies()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.from_file"><code class="docutils literal notranslate"><span class="pre">LammpsData.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.from_structure"><code class="docutils literal notranslate"><span class="pre">LammpsData.from_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.get_str"><code class="docutils literal notranslate"><span class="pre">LammpsData.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.set_charge_atom"><code class="docutils literal notranslate"><span class="pre">LammpsData.set_charge_atom()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.set_charge_atom_type"><code class="docutils literal notranslate"><span class="pre">LammpsData.set_charge_atom_type()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.structure"><code class="docutils literal notranslate"><span class="pre">LammpsData.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.LammpsData.write_file"><code class="docutils literal notranslate"><span class="pre">LammpsData.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.Topology"><code class="docutils literal notranslate"><span class="pre">Topology</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.Topology.from_bonding"><code class="docutils literal notranslate"><span class="pre">Topology.from_bonding()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.data.lattice_2_lmpbox"><code class="docutils literal notranslate"><span class="pre">lattice_2_lmpbox()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lammps.html#module-pymatgen.io.lammps.generators">pymatgen.io.lammps.generators module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.BaseLammpsGenerator"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.BaseLammpsGenerator.template"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.template</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.calc_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.BaseLammpsGenerator.settings"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.settings</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.keep_stages</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#id0"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.calc_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.BaseLammpsGenerator.data"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.BaseLammpsGenerator.get_input_set"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.get_input_set()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.BaseLammpsGenerator.inputfile"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.inputfile</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#id1"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.keep_stages</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#id2"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.settings</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#id3"><code class="docutils literal notranslate"><span class="pre">BaseLammpsGenerator.template</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.LammpsMinimization"><code class="docutils literal notranslate"><span class="pre">LammpsMinimization</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.LammpsMinimization.atom_style"><code class="docutils literal notranslate"><span class="pre">LammpsMinimization.atom_style</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.LammpsMinimization.boundary"><code class="docutils literal notranslate"><span class="pre">LammpsMinimization.boundary</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.LammpsMinimization.dimension"><code class="docutils literal notranslate"><span class="pre">LammpsMinimization.dimension</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.LammpsMinimization.force_field"><code class="docutils literal notranslate"><span class="pre">LammpsMinimization.force_field</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.LammpsMinimization.read_data"><code class="docutils literal notranslate"><span class="pre">LammpsMinimization.read_data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.generators.LammpsMinimization.units"><code class="docutils literal notranslate"><span class="pre">LammpsMinimization.units</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lammps.html#module-pymatgen.io.lammps.inputs">pymatgen.io.lammps.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.add_commands"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.add_commands()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.add_stage"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.add_stage()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.append"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.append()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.contains_command"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.contains_command()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.from_file"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.from_str"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.get_args"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.get_args()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.get_str"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.merge_stages"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.merge_stages()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.ncomments"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.ncomments</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.nstages"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.nstages</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.remove_command"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.remove_command()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.remove_stage"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.remove_stage()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.rename_stage"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.rename_stage()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.set_args"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.set_args()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.stages_names"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.stages_names</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsInputFile.write_file"><code class="docutils literal notranslate"><span class="pre">LammpsInputFile.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsRun"><code class="docutils literal notranslate"><span class="pre">LammpsRun</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsRun.md"><code class="docutils literal notranslate"><span class="pre">LammpsRun.md()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsRun.write_inputs"><code class="docutils literal notranslate"><span class="pre">LammpsRun.write_inputs()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsTemplateGen"><code class="docutils literal notranslate"><span class="pre">LammpsTemplateGen</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set"><code class="docutils literal notranslate"><span class="pre">LammpsTemplateGen.get_input_set()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.inputs.write_lammps_inputs"><code class="docutils literal notranslate"><span class="pre">write_lammps_inputs()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lammps.html#module-pymatgen.io.lammps.outputs">pymatgen.io.lammps.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.outputs.LammpsDump"><code class="docutils literal notranslate"><span class="pre">LammpsDump</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.outputs.LammpsDump.as_dict"><code class="docutils literal notranslate"><span class="pre">LammpsDump.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.outputs.LammpsDump.from_dict"><code class="docutils literal notranslate"><span class="pre">LammpsDump.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.outputs.LammpsDump.from_str"><code class="docutils literal notranslate"><span class="pre">LammpsDump.from_str()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.outputs.parse_lammps_dumps"><code class="docutils literal notranslate"><span class="pre">parse_lammps_dumps()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.outputs.parse_lammps_log"><code class="docutils literal notranslate"><span class="pre">parse_lammps_log()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lammps.html#module-pymatgen.io.lammps.sets">pymatgen.io.lammps.sets module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.sets.LammpsInputSet"><code class="docutils literal notranslate"><span class="pre">LammpsInputSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.sets.LammpsInputSet.from_directory"><code class="docutils literal notranslate"><span class="pre">LammpsInputSet.from_directory()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.sets.LammpsInputSet.validate"><code class="docutils literal notranslate"><span class="pre">LammpsInputSet.validate()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lammps.html#module-pymatgen.io.lammps.utils">pymatgen.io.lammps.utils module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.utils.LammpsRunner"><code class="docutils literal notranslate"><span class="pre">LammpsRunner</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.utils.LammpsRunner.run"><code class="docutils literal notranslate"><span class="pre">LammpsRunner.run()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.utils.PackmolRunner"><code class="docutils literal notranslate"><span class="pre">PackmolRunner</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.utils.PackmolRunner.convert_obatoms_to_molecule"><code class="docutils literal notranslate"><span class="pre">PackmolRunner.convert_obatoms_to_molecule()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.utils.PackmolRunner.restore_site_properties"><code class="docutils literal notranslate"><span class="pre">PackmolRunner.restore_site_properties()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.utils.PackmolRunner.run"><code class="docutils literal notranslate"><span class="pre">PackmolRunner.run()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.utils.PackmolRunner.write_pdb"><code class="docutils literal notranslate"><span class="pre">PackmolRunner.write_pdb()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lammps.html#pymatgen.io.lammps.utils.Polymer"><code class="docutils literal notranslate"><span class="pre">Polymer</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.lobster.html">pymatgen.io.lobster package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.html#module-pymatgen.io.lobster.inputs">pymatgen.io.lobster.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin"><code class="docutils literal notranslate"><span class="pre">Lobsterin</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.AVAILABLE_KEYWORDS</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.BOOLEAN_KEYWORDS</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.FLOAT_KEYWORDS</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.LIST_KEYWORDS</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.STRING_KEYWORDS</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.as_dict"><code class="docutils literal notranslate"><span class="pre">Lobsterin.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.diff"><code class="docutils literal notranslate"><span class="pre">Lobsterin.diff()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.from_dict"><code class="docutils literal notranslate"><span class="pre">Lobsterin.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.from_file"><code class="docutils literal notranslate"><span class="pre">Lobsterin.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions"><code class="docutils literal notranslate"><span class="pre">Lobsterin.get_all_possible_basis_functions()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.get_basis"><code class="docutils literal notranslate"><span class="pre">Lobsterin.get_basis()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files"><code class="docutils literal notranslate"><span class="pre">Lobsterin.standard_calculations_from_vasp_files()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_INCAR()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_KPOINTS()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_POSCAR_with_standard_primitive()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_lobsterin()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations"><code class="docutils literal notranslate"><span class="pre">get_all_possible_basis_combinations()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.html#module-pymatgen.io.lobster.lobsterenv">pymatgen.io.lobster.lobsterenv module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.central_isites</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.labels</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.list_icohps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.n_bonds</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.total_icohp</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.from_Lobster()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.uniquely_determines_coordination_environments</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.anion_types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_anion_types()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_cohps_to_neighbors()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_icohps_between_neighbors()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_icohps_to_neighbors()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_light_structure_environment()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_nn_info()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.molecules_allowed</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.plot_cohps_of_neighbors()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.structures_allowed</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.html#module-pymatgen.io.lobster.outputs">pymatgen.io.lobster.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bandoverlaps"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bandoverlaps.band_overlaps_dict"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.band_overlaps_dict</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.max_deviation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.bandoverlapsdict</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_check_occupied_bands()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_maxDeviation()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.centers"><code class="docutils literal notranslate"><span class="pre">Bwdf.centers</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf.bwdf</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.bin_width"><code class="docutils literal notranslate"><span class="pre">Bwdf.bin_width</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge"><code class="docutils literal notranslate"><span class="pre">Charge</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.atomlist"><code class="docutils literal notranslate"><span class="pre">Charge.atomlist</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Charge.is_lcfo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.types"><code class="docutils literal notranslate"><span class="pre">Charge.types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.mulliken"><code class="docutils literal notranslate"><span class="pre">Charge.mulliken</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.loewdin"><code class="docutils literal notranslate"><span class="pre">Charge.loewdin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.num_atoms"><code class="docutils literal notranslate"><span class="pre">Charge.num_atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.Loewdin"><code class="docutils literal notranslate"><span class="pre">Charge.Loewdin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.Mulliken"><code class="docutils literal notranslate"><span class="pre">Charge.Mulliken</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges"><code class="docutils literal notranslate"><span class="pre">Charge.get_structure_with_charges()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Cohpcar"><code class="docutils literal notranslate"><span class="pre">Cohpcar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Cohpcar.cohp_data"><code class="docutils literal notranslate"><span class="pre">Cohpcar.cohp_data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Cohpcar.efermi"><code class="docutils literal notranslate"><span class="pre">Cohpcar.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Cohpcar.energies"><code class="docutils literal notranslate"><span class="pre">Cohpcar.energies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Cohpcar.is_spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Cohpcar.orb_res_cohp"><code class="docutils literal notranslate"><span class="pre">Cohpcar.orb_res_cohp</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Doscar"><code class="docutils literal notranslate"><span class="pre">Doscar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Doscar.completedos"><code class="docutils literal notranslate"><span class="pre">Doscar.completedos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Doscar.pdos"><code class="docutils literal notranslate"><span class="pre">Doscar.pdos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Doscar.tdos"><code class="docutils literal notranslate"><span class="pre">Doscar.tdos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Doscar.energies"><code class="docutils literal notranslate"><span class="pre">Doscar.energies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Doscar.tdensities"><code class="docutils literal notranslate"><span class="pre">Doscar.tdensities</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Doscar.itdensities"><code class="docutils literal notranslate"><span class="pre">Doscar.itdensities</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Doscar.is_spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#id0"><code class="docutils literal notranslate"><span class="pre">Doscar.completedos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#id1"><code class="docutils literal notranslate"><span class="pre">Doscar.energies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#id2"><code class="docutils literal notranslate"><span class="pre">Doscar.is_spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#id3"><code class="docutils literal notranslate"><span class="pre">Doscar.itdensities</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#id4"><code class="docutils literal notranslate"><span class="pre">Doscar.pdos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#id5"><code class="docutils literal notranslate"><span class="pre">Doscar.tdensities</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#id6"><code class="docutils literal notranslate"><span class="pre">Doscar.tdos</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband"><code class="docutils literal notranslate"><span class="pre">Fatband</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.efermi"><code class="docutils literal notranslate"><span class="pre">Fatband.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.eigenvals"><code class="docutils literal notranslate"><span class="pre">Fatband.eigenvals</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Fatband.is_spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.kpoints_array"><code class="docutils literal notranslate"><span class="pre">Fatband.kpoints_array</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.label_dict"><code class="docutils literal notranslate"><span class="pre">Fatband.label_dict</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.lattice"><code class="docutils literal notranslate"><span class="pre">Fatband.lattice</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.nbands"><code class="docutils literal notranslate"><span class="pre">Fatband.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.p_eigenvals"><code class="docutils literal notranslate"><span class="pre">Fatband.p_eigenvals</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.structure"><code class="docutils literal notranslate"><span class="pre">Fatband.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Fatband.get_bandstructure"><code class="docutils literal notranslate"><span class="pre">Fatband.get_bandstructure()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Grosspop"><code class="docutils literal notranslate"><span class="pre">Grosspop</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop"><code class="docutils literal notranslate"><span class="pre">Grosspop.list_dict_grosspop</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop"><code class="docutils literal notranslate"><span class="pre">Grosspop.get_structure_with_total_grosspop()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.are_coops"><code class="docutils literal notranslate"><span class="pre">Icohplist.are_coops</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_lcfo</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist.Icohplist</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection"><code class="docutils literal notranslate"><span class="pre">Icohplist.IcohpCollection</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.icohpcollection"><code class="docutils literal notranslate"><span class="pre">Icohplist.icohpcollection</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist.icohplist</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.LobsterMatrices"><code class="docutils literal notranslate"><span class="pre">LobsterMatrices</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout"><code class="docutils literal notranslate"><span class="pre">Lobsterout</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.basis_functions"><code class="docutils literal notranslate"><span class="pre">Lobsterout.basis_functions</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.basis_type"><code class="docutils literal notranslate"><span class="pre">Lobsterout.basis_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.charge_spilling"><code class="docutils literal notranslate"><span class="pre">Lobsterout.charge_spilling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.dft_program"><code class="docutils literal notranslate"><span class="pre">Lobsterout.dft_program</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.elements"><code class="docutils literal notranslate"><span class="pre">Lobsterout.elements</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_charge"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_charge</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_cohpcar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_madelung"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_madelung</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_coopcar"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_coopcar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_cobicar"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_cobicar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_doscar"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_doscar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_doscar_lso</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_projection"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_projection</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_bandoverlaps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_density_of_energies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_fatbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_grosspopulation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_polarization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_polarization</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.info_lines"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_lines</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_orthonormalization</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection"><code class="docutils literal notranslate"><span class="pre">Lobsterout.is_restart_from_projection</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.lobster_version"><code class="docutils literal notranslate"><span class="pre">Lobsterout.lobster_version</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.number_of_spins"><code class="docutils literal notranslate"><span class="pre">Lobsterout.number_of_spins</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.number_of_threads"><code class="docutils literal notranslate"><span class="pre">Lobsterout.number_of_threads</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.timing"><code class="docutils literal notranslate"><span class="pre">Lobsterout.timing</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.total_spilling"><code class="docutils literal notranslate"><span class="pre">Lobsterout.total_spilling</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.warning_lines"><code class="docutils literal notranslate"><span class="pre">Lobsterout.warning_lines</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.as_dict"><code class="docutils literal notranslate"><span class="pre">Lobsterout.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.get_doc"><code class="docutils literal notranslate"><span class="pre">Lobsterout.get_doc()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.MadelungEnergies"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.madelungenergies_mulliken</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.madelungenergies_loewdin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.ewald_splitting</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.madelungenergies_Loewdin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.madelungenergies_Mulliken</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.NciCobiList"><code class="docutils literal notranslate"><span class="pre">NciCobiList</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">NciCobiList.is_spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.NciCobiList.NciCobiList"><code class="docutils literal notranslate"><span class="pre">NciCobiList.NciCobiList</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list"><code class="docutils literal notranslate"><span class="pre">NciCobiList.ncicobi_list</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization"><code class="docutils literal notranslate"><span class="pre">Polarization</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_mulliken_pol_vector</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_loewdin_pol_vector</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential"><code class="docutils literal notranslate"><span class="pre">SitePotential</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.atomlist"><code class="docutils literal notranslate"><span class="pre">SitePotential.atomlist</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.types"><code class="docutils literal notranslate"><span class="pre">SitePotential.types</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.num_atoms"><code class="docutils literal notranslate"><span class="pre">SitePotential.num_atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken"><code class="docutils literal notranslate"><span class="pre">SitePotential.sitepotentials_mulliken</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin"><code class="docutils literal notranslate"><span class="pre">SitePotential.sitepotentials_loewdin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken"><code class="docutils literal notranslate"><span class="pre">SitePotential.madelungenergies_mulliken</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin"><code class="docutils literal notranslate"><span class="pre">SitePotential.madelungenergies_loewdin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.ewald_splitting"><code class="docutils literal notranslate"><span class="pre">SitePotential.ewald_splitting</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials"><code class="docutils literal notranslate"><span class="pre">SitePotential.get_structure_with_site_potentials()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin"><code class="docutils literal notranslate"><span class="pre">SitePotential.madelungenergies_Loewdin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken"><code class="docutils literal notranslate"><span class="pre">SitePotential.madelungenergies_Mulliken</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin"><code class="docutils literal notranslate"><span class="pre">SitePotential.sitepotentials_Loewdin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken"><code class="docutils literal notranslate"><span class="pre">SitePotential.sitepotentials_Mulliken</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction"><code class="docutils literal notranslate"><span class="pre">Wavefunction</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.grid"><code class="docutils literal notranslate"><span class="pre">Wavefunction.grid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.points"><code class="docutils literal notranslate"><span class="pre">Wavefunction.points</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.real"><code class="docutils literal notranslate"><span class="pre">Wavefunction.real</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.imaginary"><code class="docutils literal notranslate"><span class="pre">Wavefunction.imaginary</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.distance"><code class="docutils literal notranslate"><span class="pre">Wavefunction.distance</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_density()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_imaginary()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_real()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data"><code class="docutils literal notranslate"><span class="pre">Wavefunction.set_volumetric_data()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Wavefunction.write_file"><code class="docutils literal notranslate"><span class="pre">Wavefunction.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.get_orb_from_str"><code class="docutils literal notranslate"><span class="pre">get_orb_from_str()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.pwmat.html">pymatgen.io.pwmat package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.pwmat.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.pwmat.html#module-pymatgen.io.pwmat.inputs">pymatgen.io.pwmat.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractor"><code class="docutils literal notranslate"><span class="pre">ACExtractor</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractor.get_coords"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_coords()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractor.get_lattice"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_lattice()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_magmoms()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_n_atoms()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractor.get_types"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_types()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractorBase"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_coords()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_lattice()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_magmoms()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_n_atoms()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACExtractorBase.get_types"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_types()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_atom_energies()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_atom_forces()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_coords()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_e_tot()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_lattice()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_magmoms()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_n_atoms()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_types"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_types()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_virial()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.AtomConfig"><code class="docutils literal notranslate"><span class="pre">AtomConfig</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.AtomConfig.as_dict"><code class="docutils literal notranslate"><span class="pre">AtomConfig.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.AtomConfig.from_dict"><code class="docutils literal notranslate"><span class="pre">AtomConfig.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.AtomConfig.from_file"><code class="docutils literal notranslate"><span class="pre">AtomConfig.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.AtomConfig.from_str"><code class="docutils literal notranslate"><span class="pre">AtomConfig.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.AtomConfig.get_str"><code class="docutils literal notranslate"><span class="pre">AtomConfig.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.AtomConfig.write_file"><code class="docutils literal notranslate"><span class="pre">AtomConfig.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.GenKpt"><code class="docutils literal notranslate"><span class="pre">GenKpt</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.GenKpt.from_structure"><code class="docutils literal notranslate"><span class="pre">GenKpt.from_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.GenKpt.get_str"><code class="docutils literal notranslate"><span class="pre">GenKpt.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.GenKpt.write_file"><code class="docutils literal notranslate"><span class="pre">GenKpt.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.HighSymmetryPoint"><code class="docutils literal notranslate"><span class="pre">HighSymmetryPoint</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure"><code class="docutils literal notranslate"><span class="pre">HighSymmetryPoint.from_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str"><code class="docutils literal notranslate"><span class="pre">HighSymmetryPoint.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file"><code class="docutils literal notranslate"><span class="pre">HighSymmetryPoint.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.LineLocator"><code class="docutils literal notranslate"><span class="pre">LineLocator</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines"><code class="docutils literal notranslate"><span class="pre">LineLocator.locate_all_lines()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ListLocator"><code class="docutils literal notranslate"><span class="pre">ListLocator</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines"><code class="docutils literal notranslate"><span class="pre">ListLocator.locate_all_lines()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.pwmat.html#module-pymatgen.io.pwmat.outputs">pymatgen.io.pwmat.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.DosSpin"><code class="docutils literal notranslate"><span class="pre">DosSpin</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.DosSpin.dos"><code class="docutils literal notranslate"><span class="pre">DosSpin.dos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos"><code class="docutils literal notranslate"><span class="pre">DosSpin.get_partial_dos()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.DosSpin.labels"><code class="docutils literal notranslate"><span class="pre">DosSpin.labels</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Movement"><code class="docutils literal notranslate"><span class="pre">Movement</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Movement.atom_configs"><code class="docutils literal notranslate"><span class="pre">Movement.atom_configs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Movement.atom_forces"><code class="docutils literal notranslate"><span class="pre">Movement.atom_forces</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Movement.e_atoms"><code class="docutils literal notranslate"><span class="pre">Movement.e_atoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Movement.e_tots"><code class="docutils literal notranslate"><span class="pre">Movement.e_tots</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Movement.virials"><code class="docutils literal notranslate"><span class="pre">Movement.virials</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.OutFermi"><code class="docutils literal notranslate"><span class="pre">OutFermi</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.OutFermi.e_fermi"><code class="docutils literal notranslate"><span class="pre">OutFermi.e_fermi</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Report"><code class="docutils literal notranslate"><span class="pre">Report</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Report.eigenvalues"><code class="docutils literal notranslate"><span class="pre">Report.eigenvalues</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Report.hsps"><code class="docutils literal notranslate"><span class="pre">Report.hsps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Report.kpoints"><code class="docutils literal notranslate"><span class="pre">Report.kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Report.kpoints_weight"><code class="docutils literal notranslate"><span class="pre">Report.kpoints_weight</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Report.n_bands"><code class="docutils literal notranslate"><span class="pre">Report.n_bands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Report.n_kpoints"><code class="docutils literal notranslate"><span class="pre">Report.n_kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.pwmat.html#pymatgen.io.pwmat.outputs.Report.spin"><code class="docutils literal notranslate"><span class="pre">Report.spin</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.qchem.html">pymatgen.io.qchem package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.qchem.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.qchem.html#module-pymatgen.io.qchem.inputs">pymatgen.io.qchem.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput"><code class="docutils literal notranslate"><span class="pre">QCInput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.almo_template"><code class="docutils literal notranslate"><span class="pre">QCInput.almo_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.cdft_template"><code class="docutils literal notranslate"><span class="pre">QCInput.cdft_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.find_sections"><code class="docutils literal notranslate"><span class="pre">QCInput.find_sections()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.from_file"><code class="docutils literal notranslate"><span class="pre">QCInput.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file"><code class="docutils literal notranslate"><span class="pre">QCInput.from_multi_jobs_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.from_str"><code class="docutils literal notranslate"><span class="pre">QCInput.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.geom_opt_template"><code class="docutils literal notranslate"><span class="pre">QCInput.geom_opt_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.get_str"><code class="docutils literal notranslate"><span class="pre">QCInput.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.molecule_template"><code class="docutils literal notranslate"><span class="pre">QCInput.molecule_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.multi_job_string"><code class="docutils literal notranslate"><span class="pre">QCInput.multi_job_string()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.nbo_template"><code class="docutils literal notranslate"><span class="pre">QCInput.nbo_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.opt_template"><code class="docutils literal notranslate"><span class="pre">QCInput.opt_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template"><code class="docutils literal notranslate"><span class="pre">QCInput.pcm_nonels_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.pcm_template"><code class="docutils literal notranslate"><span class="pre">QCInput.pcm_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.plots_template"><code class="docutils literal notranslate"><span class="pre">QCInput.plots_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_almo"><code class="docutils literal notranslate"><span class="pre">QCInput.read_almo()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_cdft"><code class="docutils literal notranslate"><span class="pre">QCInput.read_cdft()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_geom_opt"><code class="docutils literal notranslate"><span class="pre">QCInput.read_geom_opt()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_molecule"><code class="docutils literal notranslate"><span class="pre">QCInput.read_molecule()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_nbo"><code class="docutils literal notranslate"><span class="pre">QCInput.read_nbo()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_opt"><code class="docutils literal notranslate"><span class="pre">QCInput.read_opt()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_pcm"><code class="docutils literal notranslate"><span class="pre">QCInput.read_pcm()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels"><code class="docutils literal notranslate"><span class="pre">QCInput.read_pcm_nonels()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_plots"><code class="docutils literal notranslate"><span class="pre">QCInput.read_plots()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_rem"><code class="docutils literal notranslate"><span class="pre">QCInput.read_rem()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_scan"><code class="docutils literal notranslate"><span class="pre">QCInput.read_scan()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_smx"><code class="docutils literal notranslate"><span class="pre">QCInput.read_smx()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_solvent"><code class="docutils literal notranslate"><span class="pre">QCInput.read_solvent()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_svp"><code class="docutils literal notranslate"><span class="pre">QCInput.read_svp()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.read_vdw"><code class="docutils literal notranslate"><span class="pre">QCInput.read_vdw()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.rem_template"><code class="docutils literal notranslate"><span class="pre">QCInput.rem_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.scan_template"><code class="docutils literal notranslate"><span class="pre">QCInput.scan_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.smx_template"><code class="docutils literal notranslate"><span class="pre">QCInput.smx_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.solvent_template"><code class="docutils literal notranslate"><span class="pre">QCInput.solvent_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.svp_template"><code class="docutils literal notranslate"><span class="pre">QCInput.svp_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.van_der_waals_template"><code class="docutils literal notranslate"><span class="pre">QCInput.van_der_waals_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.inputs.QCInput.write_multi_job_file"><code class="docutils literal notranslate"><span class="pre">QCInput.write_multi_job_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.qchem.html#module-pymatgen.io.qchem.outputs">pymatgen.io.qchem.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput"><code class="docutils literal notranslate"><span class="pre">QCOutput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput.as_dict"><code class="docutils literal notranslate"><span class="pre">QCOutput.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file"><code class="docutils literal notranslate"><span class="pre">QCOutput.multiple_outputs_from_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.check_for_structure_changes"><code class="docutils literal notranslate"><span class="pre">check_for_structure_changes()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.get_percentage"><code class="docutils literal notranslate"><span class="pre">get_percentage()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.gradient_parser"><code class="docutils literal notranslate"><span class="pre">gradient_parser()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.hessian_parser"><code class="docutils literal notranslate"><span class="pre">hessian_parser()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.jump_to_header"><code class="docutils literal notranslate"><span class="pre">jump_to_header()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.nbo_parser"><code class="docutils literal notranslate"><span class="pre">nbo_parser()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.orbital_coeffs_parser"><code class="docutils literal notranslate"><span class="pre">orbital_coeffs_parser()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.parse_hybridization_character"><code class="docutils literal notranslate"><span class="pre">parse_hybridization_character()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.parse_hyperbonds"><code class="docutils literal notranslate"><span class="pre">parse_hyperbonds()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.parse_natural_populations"><code class="docutils literal notranslate"><span class="pre">parse_natural_populations()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.parse_perturbation_energy"><code class="docutils literal notranslate"><span class="pre">parse_perturbation_energy()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.z_int"><code class="docutils literal notranslate"><span class="pre">z_int()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.qchem.html#module-pymatgen.io.qchem.sets">pymatgen.io.qchem.sets module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.sets.ForceSet"><code class="docutils literal notranslate"><span class="pre">ForceSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.sets.FreqSet"><code class="docutils literal notranslate"><span class="pre">FreqSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.sets.OptSet"><code class="docutils literal notranslate"><span class="pre">OptSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.sets.PESScanSet"><code class="docutils literal notranslate"><span class="pre">PESScanSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.sets.QChemDictSet"><code class="docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.sets.QChemDictSet.write"><code class="docutils literal notranslate"><span class="pre">QChemDictSet.write()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.sets.SinglePointSet"><code class="docutils literal notranslate"><span class="pre">SinglePointSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.sets.TransitionStateSet"><code class="docutils literal notranslate"><span class="pre">TransitionStateSet</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.qchem.html#module-pymatgen.io.qchem.utils">pymatgen.io.qchem.utils module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.utils.lower_and_check_unique"><code class="docutils literal notranslate"><span class="pre">lower_and_check_unique()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.utils.process_parsed_coords"><code class="docutils literal notranslate"><span class="pre">process_parsed_coords()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.utils.process_parsed_fock_matrix"><code class="docutils literal notranslate"><span class="pre">process_parsed_fock_matrix()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.utils.process_parsed_hess"><code class="docutils literal notranslate"><span class="pre">process_parsed_hess()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.utils.read_matrix_pattern"><code class="docutils literal notranslate"><span class="pre">read_matrix_pattern()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.utils.read_pattern"><code class="docutils literal notranslate"><span class="pre">read_pattern()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.utils.read_table_pattern"><code class="docutils literal notranslate"><span class="pre">read_table_pattern()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.vasp.html">pymatgen.io.vasp package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.vasp.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.vasp.html#module-pymatgen.io.vasp.help">pymatgen.io.vasp.help module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.help.VaspDoc"><code class="docutils literal notranslate"><span class="pre">VaspDoc</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.help.VaspDoc.get_help"><code class="docutils literal notranslate"><span class="pre">VaspDoc.get_help()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.help.VaspDoc.get_incar_tags"><code class="docutils literal notranslate"><span class="pre">VaspDoc.get_incar_tags()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.help.VaspDoc.print_help"><code class="docutils literal notranslate"><span class="pre">VaspDoc.print_help()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.help.VaspDoc.print_jupyter_help"><code class="docutils literal notranslate"><span class="pre">VaspDoc.print_jupyter_help()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.vasp.html#module-pymatgen.io.vasp.inputs">pymatgen.io.vasp.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.BadIncarWarning"><code class="docutils literal notranslate"><span class="pre">BadIncarWarning</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.BadPoscarWarning"><code class="docutils literal notranslate"><span class="pre">BadPoscarWarning</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar"><code class="docutils literal notranslate"><span class="pre">Incar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.as_dict"><code class="docutils literal notranslate"><span class="pre">Incar.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.check_params"><code class="docutils literal notranslate"><span class="pre">Incar.check_params()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.copy"><code class="docutils literal notranslate"><span class="pre">Incar.copy()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.diff"><code class="docutils literal notranslate"><span class="pre">Incar.diff()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_dict"><code class="docutils literal notranslate"><span class="pre">Incar.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_file"><code class="docutils literal notranslate"><span class="pre">Incar.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_str"><code class="docutils literal notranslate"><span class="pre">Incar.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.get"><code class="docutils literal notranslate"><span class="pre">Incar.get()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.get_str"><code class="docutils literal notranslate"><span class="pre">Incar.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.proc_val"><code class="docutils literal notranslate"><span class="pre">Incar.proc_val()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.write_file"><code class="docutils literal notranslate"><span class="pre">Incar.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints"><code class="docutils literal notranslate"><span class="pre">Kpoints</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.as_dict"><code class="docutils literal notranslate"><span class="pre">Kpoints.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.automatic"><code class="docutils literal notranslate"><span class="pre">Kpoints.automatic()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.automatic_density"><code class="docutils literal notranslate"><span class="pre">Kpoints.automatic_density()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths"><code class="docutils literal notranslate"><span class="pre">Kpoints.automatic_density_by_lengths()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol"><code class="docutils literal notranslate"><span class="pre">Kpoints.automatic_density_by_vol()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density"><code class="docutils literal notranslate"><span class="pre">Kpoints.automatic_gamma_density()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.automatic_linemode"><code class="docutils literal notranslate"><span class="pre">Kpoints.automatic_linemode()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.copy"><code class="docutils literal notranslate"><span class="pre">Kpoints.copy()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.from_dict"><code class="docutils literal notranslate"><span class="pre">Kpoints.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.from_file"><code class="docutils literal notranslate"><span class="pre">Kpoints.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.from_str"><code class="docutils literal notranslate"><span class="pre">Kpoints.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.gamma_automatic"><code class="docutils literal notranslate"><span class="pre">Kpoints.gamma_automatic()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.kpts"><code class="docutils literal notranslate"><span class="pre">Kpoints.kpts</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic"><code class="docutils literal notranslate"><span class="pre">Kpoints.monkhorst_automatic()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.style"><code class="docutils literal notranslate"><span class="pre">Kpoints.style</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.supported_modes"><code class="docutils literal notranslate"><span class="pre">Kpoints.supported_modes</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints.write_file"><code class="docutils literal notranslate"><span class="pre">Kpoints.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.KpointsSupportedModes"><code class="docutils literal notranslate"><span class="pre">KpointsSupportedModes</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.KpointsSupportedModes.Automatic"><code class="docutils literal notranslate"><span class="pre">KpointsSupportedModes.Automatic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.KpointsSupportedModes.Cartesian"><code class="docutils literal notranslate"><span class="pre">KpointsSupportedModes.Cartesian</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.KpointsSupportedModes.Gamma"><code class="docutils literal notranslate"><span class="pre">KpointsSupportedModes.Gamma</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.KpointsSupportedModes.Line_mode"><code class="docutils literal notranslate"><span class="pre">KpointsSupportedModes.Line_mode</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.KpointsSupportedModes.Monkhorst"><code class="docutils literal notranslate"><span class="pre">KpointsSupportedModes.Monkhorst</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.KpointsSupportedModes.Reciprocal"><code class="docutils literal notranslate"><span class="pre">KpointsSupportedModes.Reciprocal</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str"><code class="docutils literal notranslate"><span class="pre">KpointsSupportedModes.from_str()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Orbital"><code class="docutils literal notranslate"><span class="pre">Orbital</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Orbital.E"><code class="docutils literal notranslate"><span class="pre">Orbital.E</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Orbital.j"><code class="docutils literal notranslate"><span class="pre">Orbital.j</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Orbital.l"><code class="docutils literal notranslate"><span class="pre">Orbital.l</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Orbital.n"><code class="docutils literal notranslate"><span class="pre">Orbital.n</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Orbital.occ"><code class="docutils literal notranslate"><span class="pre">Orbital.occ</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.OrbitalDescription"><code class="docutils literal notranslate"><span class="pre">OrbitalDescription</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.OrbitalDescription.E"><code class="docutils literal notranslate"><span class="pre">OrbitalDescription.E</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut"><code class="docutils literal notranslate"><span class="pre">OrbitalDescription.Rcut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2"><code class="docutils literal notranslate"><span class="pre">OrbitalDescription.Rcut2</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.OrbitalDescription.Type"><code class="docutils literal notranslate"><span class="pre">OrbitalDescription.Type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.OrbitalDescription.Type2"><code class="docutils literal notranslate"><span class="pre">OrbitalDescription.Type2</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.OrbitalDescription.l"><code class="docutils literal notranslate"><span class="pre">OrbitalDescription.l</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PmgVaspPspDirError"><code class="docutils literal notranslate"><span class="pre">PmgVaspPspDirError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar"><code class="docutils literal notranslate"><span class="pre">Poscar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.structure"><code class="docutils literal notranslate"><span class="pre">Poscar.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.comment"><code class="docutils literal notranslate"><span class="pre">Poscar.comment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.true_names"><code class="docutils literal notranslate"><span class="pre">Poscar.true_names</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.selective_dynamics"><code class="docutils literal notranslate"><span class="pre">Poscar.selective_dynamics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.velocities"><code class="docutils literal notranslate"><span class="pre">Poscar.velocities</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.predictor_corrector"><code class="docutils literal notranslate"><span class="pre">Poscar.predictor_corrector</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble"><code class="docutils literal notranslate"><span class="pre">Poscar.predictor_corrector_preamble</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.lattice_velocities"><code class="docutils literal notranslate"><span class="pre">Poscar.lattice_velocities</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.temperature"><code class="docutils literal notranslate"><span class="pre">Poscar.temperature</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.as_dict"><code class="docutils literal notranslate"><span class="pre">Poscar.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.from_dict"><code class="docutils literal notranslate"><span class="pre">Poscar.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.from_file"><code class="docutils literal notranslate"><span class="pre">Poscar.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.from_str"><code class="docutils literal notranslate"><span class="pre">Poscar.from_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.get_str"><code class="docutils literal notranslate"><span class="pre">Poscar.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.get_string"><code class="docutils literal notranslate"><span class="pre">Poscar.get_string()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id0"><code class="docutils literal notranslate"><span class="pre">Poscar.lattice_velocities</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.natoms"><code class="docutils literal notranslate"><span class="pre">Poscar.natoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id1"><code class="docutils literal notranslate"><span class="pre">Poscar.predictor_corrector</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id2"><code class="docutils literal notranslate"><span class="pre">Poscar.predictor_corrector_preamble</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id3"><code class="docutils literal notranslate"><span class="pre">Poscar.selective_dynamics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.set_temperature"><code class="docutils literal notranslate"><span class="pre">Poscar.set_temperature()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.site_symbols"><code class="docutils literal notranslate"><span class="pre">Poscar.site_symbols</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id4"><code class="docutils literal notranslate"><span class="pre">Poscar.velocities</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Poscar.write_file"><code class="docutils literal notranslate"><span class="pre">Poscar.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar"><code class="docutils literal notranslate"><span class="pre">Potcar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES"><code class="docutils literal notranslate"><span class="pre">Potcar.FUNCTIONAL_CHOICES</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar.as_dict"><code class="docutils literal notranslate"><span class="pre">Potcar.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar.from_dict"><code class="docutils literal notranslate"><span class="pre">Potcar.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar.from_file"><code class="docutils literal notranslate"><span class="pre">Potcar.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar.set_symbols"><code class="docutils literal notranslate"><span class="pre">Potcar.set_symbols()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar.spec"><code class="docutils literal notranslate"><span class="pre">Potcar.spec</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar.symbols"><code class="docutils literal notranslate"><span class="pre">Potcar.symbols</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar.write_file"><code class="docutils literal notranslate"><span class="pre">Potcar.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle"><code class="docutils literal notranslate"><span class="pre">PotcarSingle</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.data"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.keywords"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.keywords</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.atomic_no"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.atomic_no</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.copy"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.copy()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.electron_configuration</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.element"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.element</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.from_file"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.from_symbol_and_functional()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.functional"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.functional</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.functional_class"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.functional_class</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.functional_dir"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.functional_dir</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.functional_tags"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.functional_tags</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.get_electron_configuration"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.get_electron_configuration()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.hash_sha256_from_file"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.hash_sha256_from_file</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.identify_potcar()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.identify_potcar_hash_based()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.is_valid"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.is_valid</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.md5_computed_file_hash"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.md5_computed_file_hash</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.md5_header_hash"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.md5_header_hash</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.nelectrons"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.nelectrons</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.parse_functions"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.parse_functions</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.potential_type"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.potential_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.sha256_computed_file_hash"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.sha256_computed_file_hash</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.symbol"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.symbol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.verify_potcar()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.PotcarSingle.write_file"><code class="docutils literal notranslate"><span class="pre">PotcarSingle.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.UnknownPotcarWarning"><code class="docutils literal notranslate"><span class="pre">UnknownPotcarWarning</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput"><code class="docutils literal notranslate"><span class="pre">VaspInput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.as_dict"><code class="docutils literal notranslate"><span class="pre">VaspInput.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.copy"><code class="docutils literal notranslate"><span class="pre">VaspInput.copy()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.from_dict"><code class="docutils literal notranslate"><span class="pre">VaspInput.from_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.from_directory"><code class="docutils literal notranslate"><span class="pre">VaspInput.from_directory()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.incar"><code class="docutils literal notranslate"><span class="pre">VaspInput.incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.kpoints"><code class="docutils literal notranslate"><span class="pre">VaspInput.kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.poscar"><code class="docutils literal notranslate"><span class="pre">VaspInput.poscar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.potcar"><code class="docutils literal notranslate"><span class="pre">VaspInput.potcar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.run_vasp"><code class="docutils literal notranslate"><span class="pre">VaspInput.run_vasp()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.VaspInput.write_input"><code class="docutils literal notranslate"><span class="pre">VaspInput.write_input()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.vasp.html#module-pymatgen.io.vasp.optics">pymatgen.io.vasp.optics module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.cder</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_imag"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.cder_imag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_real"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.cder_real</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cshift"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.cshift</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.deltae"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.deltae</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.efermi"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.eigs"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.eigs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_directory"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.from_directory()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_vasp_objects"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.from_vasp_objects()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.get_epsilon"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.get_epsilon()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ismear"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.ismear</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ispin"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.ispin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.kweights"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.kweights</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.nedos"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.nedos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.plot_weighted_transition_data"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.plot_weighted_transition_data()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.sigma</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume"><code class="docutils literal notranslate"><span class="pre">DielectricFunctionCalculator.volume</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.delta_func"><code class="docutils literal notranslate"><span class="pre">delta_func()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.delta_methfessel_paxton"><code class="docutils literal notranslate"><span class="pre">delta_methfessel_paxton()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.epsilon_imag"><code class="docutils literal notranslate"><span class="pre">epsilon_imag()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.get_delta"><code class="docutils literal notranslate"><span class="pre">get_delta()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.get_step"><code class="docutils literal notranslate"><span class="pre">get_step()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.kramers_kronig"><code class="docutils literal notranslate"><span class="pre">kramers_kronig()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.step_func"><code class="docutils literal notranslate"><span class="pre">step_func()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.optics.step_methfessel_paxton"><code class="docutils literal notranslate"><span class="pre">step_methfessel_paxton()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.vasp.html#module-pymatgen.io.vasp.outputs">pymatgen.io.vasp.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.BSVasprun"><code class="docutils literal notranslate"><span class="pre">BSVasprun</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.BSVasprun.as_dict"><code class="docutils literal notranslate"><span class="pre">BSVasprun.as_dict()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar"><code class="docutils literal notranslate"><span class="pre">Chgcar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar.from_file"><code class="docutils literal notranslate"><span class="pre">Chgcar.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar.net_magnetization"><code class="docutils literal notranslate"><span class="pre">Chgcar.net_magnetization</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Dynmat"><code class="docutils literal notranslate"><span class="pre">Dynmat</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Dynmat.data"><code class="docutils literal notranslate"><span class="pre">Dynmat.data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies"><code class="docutils literal notranslate"><span class="pre">Dynmat.get_phonon_frequencies()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Dynmat.masses"><code class="docutils literal notranslate"><span class="pre">Dynmat.masses</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Dynmat.natoms"><code class="docutils literal notranslate"><span class="pre">Dynmat.natoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Dynmat.ndisps"><code class="docutils literal notranslate"><span class="pre">Dynmat.ndisps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Dynmat.nspecs"><code class="docutils literal notranslate"><span class="pre">Dynmat.nspecs</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval"><code class="docutils literal notranslate"><span class="pre">Eigenval</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.filename"><code class="docutils literal notranslate"><span class="pre">Eigenval.filename</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.occu_tol"><code class="docutils literal notranslate"><span class="pre">Eigenval.occu_tol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.ispin"><code class="docutils literal notranslate"><span class="pre">Eigenval.ispin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.nelect"><code class="docutils literal notranslate"><span class="pre">Eigenval.nelect</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.nkpt"><code class="docutils literal notranslate"><span class="pre">Eigenval.nkpt</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.nbands"><code class="docutils literal notranslate"><span class="pre">Eigenval.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.kpoints"><code class="docutils literal notranslate"><span class="pre">Eigenval.kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.kpoints_weights"><code class="docutils literal notranslate"><span class="pre">Eigenval.kpoints_weights</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.eigenvalues"><code class="docutils literal notranslate"><span class="pre">Eigenval.eigenvalues</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Eigenval.eigenvalue_band_properties"><code class="docutils literal notranslate"><span class="pre">Eigenval.eigenvalue_band_properties</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Elfcar"><code class="docutils literal notranslate"><span class="pre">Elfcar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Elfcar.from_file"><code class="docutils literal notranslate"><span class="pre">Elfcar.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Elfcar.get_alpha"><code class="docutils literal notranslate"><span class="pre">Elfcar.get_alpha()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps"><code class="docutils literal notranslate"><span class="pre">KpointOptProps</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.actual_kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints_weights"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.actual_kpoints_weights</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.dos_has_errors"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.dos_has_errors</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.efermi"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.eigenvalues"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.eigenvalues</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.idos"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.idos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.kpoints"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.pdos"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.pdos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.projected_eigenvalues"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.projected_eigenvalues</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.projected_magnetisation"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.projected_magnetisation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.KpointOptProps.tdos"><code class="docutils literal notranslate"><span class="pre">KpointOptProps.tdos</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Locpot"><code class="docutils literal notranslate"><span class="pre">Locpot</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Locpot.from_file"><code class="docutils literal notranslate"><span class="pre">Locpot.from_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Oszicar"><code class="docutils literal notranslate"><span class="pre">Oszicar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Oszicar.electronic_steps"><code class="docutils literal notranslate"><span class="pre">Oszicar.electronic_steps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Oszicar.ionic_steps"><code class="docutils literal notranslate"><span class="pre">Oszicar.ionic_steps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Oszicar.all_energies"><code class="docutils literal notranslate"><span class="pre">Oszicar.all_energies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Oszicar.as_dict"><code class="docutils literal notranslate"><span class="pre">Oszicar.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Oszicar.final_energy"><code class="docutils literal notranslate"><span class="pre">Oszicar.final_energy</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar"><code class="docutils literal notranslate"><span class="pre">Outcar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.magnetization"><code class="docutils literal notranslate"><span class="pre">Outcar.magnetization</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.chemical_shielding"><code class="docutils literal notranslate"><span class="pre">Outcar.chemical_shielding</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor"><code class="docutils literal notranslate"><span class="pre">Outcar.unsym_cs_tensor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.cs_g0_contribution"><code class="docutils literal notranslate"><span class="pre">Outcar.cs_g0_contribution</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.cs_core_contribution"><code class="docutils literal notranslate"><span class="pre">Outcar.cs_core_contribution</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.efg"><code class="docutils literal notranslate"><span class="pre">Outcar.efg</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.charge"><code class="docutils literal notranslate"><span class="pre">Outcar.charge</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.is_stopped"><code class="docutils literal notranslate"><span class="pre">Outcar.is_stopped</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.run_stats"><code class="docutils literal notranslate"><span class="pre">Outcar.run_stats</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.elastic_tensor"><code class="docutils literal notranslate"><span class="pre">Outcar.elastic_tensor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.drift"><code class="docutils literal notranslate"><span class="pre">Outcar.drift</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.ngf"><code class="docutils literal notranslate"><span class="pre">Outcar.ngf</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.sampling_radii"><code class="docutils literal notranslate"><span class="pre">Outcar.sampling_radii</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.electrostatic_potential"><code class="docutils literal notranslate"><span class="pre">Outcar.electrostatic_potential</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.final_energy_contribs"><code class="docutils literal notranslate"><span class="pre">Outcar.final_energy_contribs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.efermi"><code class="docutils literal notranslate"><span class="pre">Outcar.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.filename"><code class="docutils literal notranslate"><span class="pre">Outcar.filename</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.final_energy"><code class="docutils literal notranslate"><span class="pre">Outcar.final_energy</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.final_energy_wo_entrp"><code class="docutils literal notranslate"><span class="pre">Outcar.final_energy_wo_entrp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.final_fr_energy"><code class="docutils literal notranslate"><span class="pre">Outcar.final_fr_energy</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.has_onsite_density_matrices"><code class="docutils literal notranslate"><span class="pre">Outcar.has_onsite_density_matrices</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.lcalcpol"><code class="docutils literal notranslate"><span class="pre">Outcar.lcalcpol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.lepsilon"><code class="docutils literal notranslate"><span class="pre">Outcar.lepsilon</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.nelect"><code class="docutils literal notranslate"><span class="pre">Outcar.nelect</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.spin"><code class="docutils literal notranslate"><span class="pre">Outcar.spin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.total_mag"><code class="docutils literal notranslate"><span class="pre">Outcar.total_mag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.as_dict"><code class="docutils literal notranslate"><span class="pre">Outcar.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten"><code class="docutils literal notranslate"><span class="pre">Outcar.read_avg_core_poten()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding"><code class="docutils literal notranslate"><span class="pre">Outcar.read_chemical_shielding()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen"><code class="docutils literal notranslate"><span class="pre">Outcar.read_core_state_eigen()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_corrections"><code class="docutils literal notranslate"><span class="pre">Outcar.read_corrections()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution"><code class="docutils literal notranslate"><span class="pre">Outcar.read_cs_core_contribution()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution"><code class="docutils literal notranslate"><span class="pre">Outcar.read_cs_g0_contribution()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors"><code class="docutils literal notranslate"><span class="pre">Outcar.read_cs_raw_symmetrized_tensors()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor"><code class="docutils literal notranslate"><span class="pre">Outcar.read_elastic_tensor()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential"><code class="docutils literal notranslate"><span class="pre">Outcar.read_electrostatic_potential()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift"><code class="docutils literal notranslate"><span class="pre">Outcar.read_fermi_contact_shift()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric"><code class="docutils literal notranslate"><span class="pre">Outcar.read_freq_dielectric()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_igpar"><code class="docutils literal notranslate"><span class="pre">Outcar.read_igpar()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor"><code class="docutils literal notranslate"><span class="pre">Outcar.read_internal_strain_tensor()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_lcalcpol"><code class="docutils literal notranslate"><span class="pre">Outcar.read_lcalcpol()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_lepsilon"><code class="docutils literal notranslate"><span class="pre">Outcar.read_lepsilon()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic"><code class="docutils literal notranslate"><span class="pre">Outcar.read_lepsilon_ionic()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_neb"><code class="docutils literal notranslate"><span class="pre">Outcar.read_neb()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg"><code class="docutils literal notranslate"><span class="pre">Outcar.read_nmr_efg()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor"><code class="docutils literal notranslate"><span class="pre">Outcar.read_nmr_efg_tensor()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices"><code class="docutils literal notranslate"><span class="pre">Outcar.read_onsite_density_matrices()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_pattern"><code class="docutils literal notranslate"><span class="pre">Outcar.read_pattern()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor"><code class="docutils literal notranslate"><span class="pre">Outcar.read_piezo_tensor()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval"><code class="docutils literal notranslate"><span class="pre">Outcar.read_pseudo_zval()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar.read_table_pattern"><code class="docutils literal notranslate"><span class="pre">Outcar.read_table_pattern()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar"><code class="docutils literal notranslate"><span class="pre">Procar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.data"><code class="docutils literal notranslate"><span class="pre">Procar.data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.weights"><code class="docutils literal notranslate"><span class="pre">Procar.weights</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.phase_factors"><code class="docutils literal notranslate"><span class="pre">Procar.phase_factors</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.nbands"><code class="docutils literal notranslate"><span class="pre">Procar.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.nkpoints"><code class="docutils literal notranslate"><span class="pre">Procar.nkpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.nions"><code class="docutils literal notranslate"><span class="pre">Procar.nions</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.nspins"><code class="docutils literal notranslate"><span class="pre">Procar.nspins</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.is_soc"><code class="docutils literal notranslate"><span class="pre">Procar.is_soc</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.kpoints"><code class="docutils literal notranslate"><span class="pre">Procar.kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.occupancies"><code class="docutils literal notranslate"><span class="pre">Procar.occupancies</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.eigenvalues"><code class="docutils literal notranslate"><span class="pre">Procar.eigenvalues</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.xyz_data"><code class="docutils literal notranslate"><span class="pre">Procar.xyz_data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.get_occupation"><code class="docutils literal notranslate"><span class="pre">Procar.get_occupation()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.get_projection_on_elements"><code class="docutils literal notranslate"><span class="pre">Procar.get_projection_on_elements()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar.read"><code class="docutils literal notranslate"><span class="pre">Procar.read()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.UnconvergedVASPWarning"><code class="docutils literal notranslate"><span class="pre">UnconvergedVASPWarning</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspParseError"><code class="docutils literal notranslate"><span class="pre">VaspParseError</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun"><code class="docutils literal notranslate"><span class="pre">Vasprun</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.ionic_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.ionic_steps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.tdos"><code class="docutils literal notranslate"><span class="pre">Vasprun.tdos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.idos"><code class="docutils literal notranslate"><span class="pre">Vasprun.idos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.pdos"><code class="docutils literal notranslate"><span class="pre">Vasprun.pdos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.efermi"><code class="docutils literal notranslate"><span class="pre">Vasprun.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.eigenvalues"><code class="docutils literal notranslate"><span class="pre">Vasprun.eigenvalues</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues"><code class="docutils literal notranslate"><span class="pre">Vasprun.projected_eigenvalues</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.projected_magnetisation"><code class="docutils literal notranslate"><span class="pre">Vasprun.projected_magnetisation</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.dielectric_data"><code class="docutils literal notranslate"><span class="pre">Vasprun.dielectric_data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.nionic_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.nionic_steps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.force_constants"><code class="docutils literal notranslate"><span class="pre">Vasprun.force_constants</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals"><code class="docutils literal notranslate"><span class="pre">Vasprun.normalmode_eigenvals</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs"><code class="docutils literal notranslate"><span class="pre">Vasprun.normalmode_eigenvecs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.md_data"><code class="docutils literal notranslate"><span class="pre">Vasprun.md_data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.incar"><code class="docutils literal notranslate"><span class="pre">Vasprun.incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.parameters"><code class="docutils literal notranslate"><span class="pre">Vasprun.parameters</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.kpoints"><code class="docutils literal notranslate"><span class="pre">Vasprun.kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints"><code class="docutils literal notranslate"><span class="pre">Vasprun.actual_kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints_weights"><code class="docutils literal notranslate"><span class="pre">Vasprun.actual_kpoints_weights</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.atomic_symbols"><code class="docutils literal notranslate"><span class="pre">Vasprun.atomic_symbols</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.potcar_symbols"><code class="docutils literal notranslate"><span class="pre">Vasprun.potcar_symbols</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.kpoints_opt_props"><code class="docutils literal notranslate"><span class="pre">Vasprun.kpoints_opt_props</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.as_dict"><code class="docutils literal notranslate"><span class="pre">Vasprun.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.calculate_efermi"><code class="docutils literal notranslate"><span class="pre">Vasprun.calculate_efermi()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.complete_dos"><code class="docutils literal notranslate"><span class="pre">Vasprun.complete_dos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.complete_dos_normalized"><code class="docutils literal notranslate"><span class="pre">Vasprun.complete_dos_normalized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.converged"><code class="docutils literal notranslate"><span class="pre">Vasprun.converged</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.converged_electronic"><code class="docutils literal notranslate"><span class="pre">Vasprun.converged_electronic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.converged_ionic"><code class="docutils literal notranslate"><span class="pre">Vasprun.converged_ionic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.dielectric"><code class="docutils literal notranslate"><span class="pre">Vasprun.dielectric</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.eigenvalue_band_properties"><code class="docutils literal notranslate"><span class="pre">Vasprun.eigenvalue_band_properties</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic"><code class="docutils literal notranslate"><span class="pre">Vasprun.epsilon_ionic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.epsilonassets"><code class="docutils literal notranslate"><span class="pre">Vasprun.epsilonassets</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.epsilonassets_wolfe"><code class="docutils literal notranslate"><span class="pre">Vasprun.epsilonassets_wolfe</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.final_energy"><code class="docutils literal notranslate"><span class="pre">Vasprun.final_energy</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.get_band_structure"><code class="docutils literal notranslate"><span class="pre">Vasprun.get_band_structure()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.get_computed_entry"><code class="docutils literal notranslate"><span class="pre">Vasprun.get_computed_entry()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.get_potcars"><code class="docutils literal notranslate"><span class="pre">Vasprun.get_potcars()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.get_trajectory"><code class="docutils literal notranslate"><span class="pre">Vasprun.get_trajectory()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.hubbards"><code class="docutils literal notranslate"><span class="pre">Vasprun.hubbards</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.is_hubbard"><code class="docutils literal notranslate"><span class="pre">Vasprun.is_hubbard</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.is_spin"><code class="docutils literal notranslate"><span class="pre">Vasprun.is_spin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.md_n_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.md_n_steps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.optical_absorption_coeff"><code class="docutils literal notranslate"><span class="pre">Vasprun.optical_absorption_coeff</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.run_type"><code class="docutils literal notranslate"><span class="pre">Vasprun.run_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.structures"><code class="docutils literal notranslate"><span class="pre">Vasprun.structures</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar"><code class="docutils literal notranslate"><span class="pre">Vasprun.update_charge_from_potcar()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec"><code class="docutils literal notranslate"><span class="pre">Vasprun.update_potcar_spec()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData"><code class="docutils literal notranslate"><span class="pre">VolumetricData</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData.parse_file"><code class="docutils literal notranslate"><span class="pre">VolumetricData.parse_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData.write_file"><code class="docutils literal notranslate"><span class="pre">VolumetricData.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.WSWQ"><code class="docutils literal notranslate"><span class="pre">WSWQ</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.WSWQ.nspin"><code class="docutils literal notranslate"><span class="pre">WSWQ.nspin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.WSWQ.nkpoints"><code class="docutils literal notranslate"><span class="pre">WSWQ.nkpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.WSWQ.nbands"><code class="docutils literal notranslate"><span class="pre">WSWQ.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.WSWQ.me_real"><code class="docutils literal notranslate"><span class="pre">WSWQ.me_real</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.WSWQ.me_imag"><code class="docutils literal notranslate"><span class="pre">WSWQ.me_imag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.WSWQ.data"><code class="docutils literal notranslate"><span class="pre">WSWQ.data</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.WSWQ.from_file"><code class="docutils literal notranslate"><span class="pre">WSWQ.from_file()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id5"><code class="docutils literal notranslate"><span class="pre">WSWQ.me_imag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id6"><code class="docutils literal notranslate"><span class="pre">WSWQ.me_real</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id7"><code class="docutils literal notranslate"><span class="pre">WSWQ.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id8"><code class="docutils literal notranslate"><span class="pre">WSWQ.nkpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id9"><code class="docutils literal notranslate"><span class="pre">WSWQ.nspin</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar"><code class="docutils literal notranslate"><span class="pre">Wavecar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.vasp_type"><code class="docutils literal notranslate"><span class="pre">Wavecar.vasp_type</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.nk"><code class="docutils literal notranslate"><span class="pre">Wavecar.nk</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.nb"><code class="docutils literal notranslate"><span class="pre">Wavecar.nb</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.encut"><code class="docutils literal notranslate"><span class="pre">Wavecar.encut</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.efermi"><code class="docutils literal notranslate"><span class="pre">Wavecar.efermi</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.a"><code class="docutils literal notranslate"><span class="pre">Wavecar.a</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.b"><code class="docutils literal notranslate"><span class="pre">Wavecar.b</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.vol"><code class="docutils literal notranslate"><span class="pre">Wavecar.vol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.kpoints"><code class="docutils literal notranslate"><span class="pre">Wavecar.kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.band_energy"><code class="docutils literal notranslate"><span class="pre">Wavecar.band_energy</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.Gpoints"><code class="docutils literal notranslate"><span class="pre">Wavecar.Gpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.coeffs"><code class="docutils literal notranslate"><span class="pre">Wavecar.coeffs</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc"><code class="docutils literal notranslate"><span class="pre">Wavecar.evaluate_wavefunc()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.fft_mesh"><code class="docutils literal notranslate"><span class="pre">Wavecar.fft_mesh()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.get_parchg"><code class="docutils literal notranslate"><span class="pre">Wavecar.get_parchg()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Wavecar.write_unks"><code class="docutils literal notranslate"><span class="pre">Wavecar.write_unks()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder"><code class="docutils literal notranslate"><span class="pre">Waveder</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.cder_real"><code class="docutils literal notranslate"><span class="pre">Waveder.cder_real</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.cder_imag"><code class="docutils literal notranslate"><span class="pre">Waveder.cder_imag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.cder"><code class="docutils literal notranslate"><span class="pre">Waveder.cder</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id10"><code class="docutils literal notranslate"><span class="pre">Waveder.cder_imag</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#id11"><code class="docutils literal notranslate"><span class="pre">Waveder.cder_real</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.from_binary"><code class="docutils literal notranslate"><span class="pre">Waveder.from_binary()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.from_formatted"><code class="docutils literal notranslate"><span class="pre">Waveder.from_formatted()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states"><code class="docutils literal notranslate"><span class="pre">Waveder.get_orbital_derivative_between_states()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.nbands"><code class="docutils literal notranslate"><span class="pre">Waveder.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.nkpoints"><code class="docutils literal notranslate"><span class="pre">Waveder.nkpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Waveder.nspin"><code class="docutils literal notranslate"><span class="pre">Waveder.nspin</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Xdatcar"><code class="docutils literal notranslate"><span class="pre">Xdatcar</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Xdatcar.structures"><code class="docutils literal notranslate"><span class="pre">Xdatcar.structures</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Xdatcar.comment"><code class="docutils literal notranslate"><span class="pre">Xdatcar.comment</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Xdatcar.concatenate"><code class="docutils literal notranslate"><span class="pre">Xdatcar.concatenate()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Xdatcar.get_str"><code class="docutils literal notranslate"><span class="pre">Xdatcar.get_str()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Xdatcar.natoms"><code class="docutils literal notranslate"><span class="pre">Xdatcar.natoms</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Xdatcar.site_symbols"><code class="docutils literal notranslate"><span class="pre">Xdatcar.site_symbols</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Xdatcar.write_file"><code class="docutils literal notranslate"><span class="pre">Xdatcar.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.get_adjusted_fermi_level"><code class="docutils literal notranslate"><span class="pre">get_adjusted_fermi_level()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches"><code class="docutils literal notranslate"><span class="pre">get_band_structure_from_vasp_multiple_branches()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.vasp.html#module-pymatgen.io.vasp.sets">pymatgen.io.vasp.sets module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.BadInputSetWarning"><code class="docutils literal notranslate"><span class="pre">BadInputSetWarning</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.CINEBSet"><code class="docutils literal notranslate"><span class="pre">CINEBSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.DictSet"><code class="docutils literal notranslate"><span class="pre">DictSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet"><code class="docutils literal notranslate"><span class="pre">LobsterSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">LobsterSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.address_basis_file"><code class="docutils literal notranslate"><span class="pre">LobsterSet.address_basis_file</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">LobsterSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.ismear"><code class="docutils literal notranslate"><span class="pre">LobsterSet.ismear</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.isym"><code class="docutils literal notranslate"><span class="pre">LobsterSet.isym</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">LobsterSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.reciprocal_density"><code class="docutils literal notranslate"><span class="pre">LobsterSet.reciprocal_density</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.user_potcar_functional"><code class="docutils literal notranslate"><span class="pre">LobsterSet.user_potcar_functional</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.LobsterSet.user_supplied_basis"><code class="docutils literal notranslate"><span class="pre">LobsterSet.user_supplied_basis</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet"><code class="docutils literal notranslate"><span class="pre">MITMDSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MITMDSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.end_temp"><code class="docutils literal notranslate"><span class="pre">MITMDSet.end_temp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MITMDSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MITMDSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.nsteps"><code class="docutils literal notranslate"><span class="pre">MITMDSet.nsteps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.spin_polarized"><code class="docutils literal notranslate"><span class="pre">MITMDSet.spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.start_temp"><code class="docutils literal notranslate"><span class="pre">MITMDSet.start_temp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.structure"><code class="docutils literal notranslate"><span class="pre">MITMDSet.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITMDSet.time_step"><code class="docutils literal notranslate"><span class="pre">MITMDSet.time_step</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITNEBSet"><code class="docutils literal notranslate"><span class="pre">MITNEBSet</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITRelaxSet"><code class="docutils literal notranslate"><span class="pre">MITRelaxSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MITRelaxSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MITRelaxSet.CONFIG</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24RelaxSet"><code class="docutils literal notranslate"><span class="pre">MP24RelaxSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24RelaxSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MP24RelaxSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24RelaxSet.auto_ismear"><code class="docutils literal notranslate"><span class="pre">MP24RelaxSet.auto_ismear</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24RelaxSet.auto_kspacing"><code class="docutils literal notranslate"><span class="pre">MP24RelaxSet.auto_kspacing</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24RelaxSet.dispersion"><code class="docutils literal notranslate"><span class="pre">MP24RelaxSet.dispersion</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24RelaxSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MP24RelaxSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24RelaxSet.kspacing_update"><code class="docutils literal notranslate"><span class="pre">MP24RelaxSet.kspacing_update</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24RelaxSet.xc_functional"><code class="docutils literal notranslate"><span class="pre">MP24RelaxSet.xc_functional</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24StaticSet"><code class="docutils literal notranslate"><span class="pre">MP24StaticSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24StaticSet.auto_kspacing"><code class="docutils literal notranslate"><span class="pre">MP24StaticSet.auto_kspacing</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24StaticSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MP24StaticSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24StaticSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MP24StaticSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24StaticSet.lcalcpol"><code class="docutils literal notranslate"><span class="pre">MP24StaticSet.lcalcpol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MP24StaticSet.lepsilon"><code class="docutils literal notranslate"><span class="pre">MP24StaticSet.lepsilon</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.SUPPORTED_MODES"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.SUPPORTED_MODES</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.copy_wavecar"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.copy_wavecar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.force_gamma"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.force_gamma</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.mode"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.mode</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands_factor"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.nbands_factor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.nedos"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.nedos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.nkred"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.nkred</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPAbsorptionSet.reciprocal_density"><code class="docutils literal notranslate"><span class="pre">MPAbsorptionSet.reciprocal_density</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.added_kpoints"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.added_kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.copy_chgcar"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.copy_chgcar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.dedos"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.dedos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_line_density"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.kpoints_line_density</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.mode"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.mode</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.nbands_factor"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.nbands_factor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.optics"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.optics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.reciprocal_density"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.reciprocal_density</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSEBSSet.zero_weighted_reciprocal_density"><code class="docutils literal notranslate"><span class="pre">MPHSEBSSet.zero_weighted_reciprocal_density</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSERelaxSet"><code class="docutils literal notranslate"><span class="pre">MPHSERelaxSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPHSERelaxSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSERelaxSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPHSERelaxSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPHSERelaxSet.vdw"><code class="docutils literal notranslate"><span class="pre">MPHSERelaxSet.vdw</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet"><code class="docutils literal notranslate"><span class="pre">MPMDSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPMDSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet.end_temp"><code class="docutils literal notranslate"><span class="pre">MPMDSet.end_temp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPMDSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MPMDSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet.nsteps"><code class="docutils literal notranslate"><span class="pre">MPMDSet.nsteps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet.spin_polarized"><code class="docutils literal notranslate"><span class="pre">MPMDSet.spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet.start_temp"><code class="docutils literal notranslate"><span class="pre">MPMDSet.start_temp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMDSet.time_step"><code class="docutils literal notranslate"><span class="pre">MPMDSet.time_step</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMetalRelaxSet"><code class="docutils literal notranslate"><span class="pre">MPMetalRelaxSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPMetalRelaxSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMetalRelaxSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPMetalRelaxSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPMetalRelaxSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MPMetalRelaxSet.kpoints_updates</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet"><code class="docutils literal notranslate"><span class="pre">MPNMRSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPNMRSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPNMRSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MPNMRSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet.isotopes"><code class="docutils literal notranslate"><span class="pre">MPNMRSet.isotopes</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MPNMRSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet.mode"><code class="docutils literal notranslate"><span class="pre">MPNMRSet.mode</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet.reciprocal_density"><code class="docutils literal notranslate"><span class="pre">MPNMRSet.reciprocal_density</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNMRSet.small_gap_multiply"><code class="docutils literal notranslate"><span class="pre">MPNMRSet.small_gap_multiply</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.copy_chgcar"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.copy_chgcar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.dedos"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.dedos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_line_density"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.kpoints_line_density</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.mode"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.mode</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.nbands_factor"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.nbands_factor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.nedos"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.nedos</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.optics"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.optics</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.reciprocal_density"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.reciprocal_density</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPNonSCFSet.small_gap_multiply"><code class="docutils literal notranslate"><span class="pre">MPNonSCFSet.small_gap_multiply</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPRelaxSet"><code class="docutils literal notranslate"><span class="pre">MPRelaxSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPRelaxSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPRelaxSet.CONFIG</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet"><code class="docutils literal notranslate"><span class="pre">MPSOCSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.copy_chgcar"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.copy_chgcar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.lcalcpol"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.lcalcpol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.lepsilon"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.lepsilon</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.magmom"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.magmom</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.nbands_factor"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.nbands_factor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.reciprocal_density"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.reciprocal_density</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.saxis"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.saxis</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.small_gap_multiply"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.small_gap_multiply</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPSOCSet.structure"><code class="docutils literal notranslate"><span class="pre">MPSOCSet.structure</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanRelaxSet"><code class="docutils literal notranslate"><span class="pre">MPScanRelaxSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanRelaxSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPScanRelaxSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_ismear"><code class="docutils literal notranslate"><span class="pre">MPScanRelaxSet.auto_ismear</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_kspacing"><code class="docutils literal notranslate"><span class="pre">MPScanRelaxSet.auto_kspacing</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanRelaxSet.bandgap"><code class="docutils literal notranslate"><span class="pre">MPScanRelaxSet.bandgap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanRelaxSet.user_potcar_functional"><code class="docutils literal notranslate"><span class="pre">MPScanRelaxSet.user_potcar_functional</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanStaticSet"><code class="docutils literal notranslate"><span class="pre">MPScanStaticSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanStaticSet.auto_kspacing"><code class="docutils literal notranslate"><span class="pre">MPScanStaticSet.auto_kspacing</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanStaticSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPScanStaticSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanStaticSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MPScanStaticSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanStaticSet.lcalcpol"><code class="docutils literal notranslate"><span class="pre">MPScanStaticSet.lcalcpol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPScanStaticSet.lepsilon"><code class="docutils literal notranslate"><span class="pre">MPScanStaticSet.lepsilon</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet"><code class="docutils literal notranslate"><span class="pre">MPStaticSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MPStaticSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MPStaticSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MPStaticSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MPStaticSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet.lcalcpol"><code class="docutils literal notranslate"><span class="pre">MPStaticSet.lcalcpol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet.lepsilon"><code class="docutils literal notranslate"><span class="pre">MPStaticSet.lepsilon</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet.reciprocal_density"><code class="docutils literal notranslate"><span class="pre">MPStaticSet.reciprocal_density</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MPStaticSet.small_gap_multiply"><code class="docutils literal notranslate"><span class="pre">MPStaticSet.small_gap_multiply</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLElasticSet"><code class="docutils literal notranslate"><span class="pre">MVLElasticSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLElasticSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MVLElasticSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLElasticSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MVLElasticSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLElasticSet.potim"><code class="docutils literal notranslate"><span class="pre">MVLElasticSet.potim</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGBSet"><code class="docutils literal notranslate"><span class="pre">MVLGBSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGBSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MVLGBSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGBSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MVLGBSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGBSet.is_metal"><code class="docutils literal notranslate"><span class="pre">MVLGBSet.is_metal</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGBSet.k_product"><code class="docutils literal notranslate"><span class="pre">MVLGBSet.k_product</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGBSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MVLGBSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGBSet.slab_mode"><code class="docutils literal notranslate"><span class="pre">MVLGBSet.slab_mode</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet"><code class="docutils literal notranslate"><span class="pre">MVLGWSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.SUPPORTED_MODES</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.copy_wavecar"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.copy_wavecar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.force_gamma"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.force_gamma</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.from_prev_calc()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.mode"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.mode</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.nbands"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.nbands</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.nbands_factor"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.nbands_factor</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.ncores"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.ncores</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLGWSet.reciprocal_density"><code class="docutils literal notranslate"><span class="pre">MVLGWSet.reciprocal_density</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet.end_temp"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet.end_temp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet.nsteps"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet.nsteps</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet.spin_polarized"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet.spin_polarized</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet.start_temp"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet.start_temp</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLNPTMDSet.time_step"><code class="docutils literal notranslate"><span class="pre">MVLNPTMDSet.time_step</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLRelax52Set"><code class="docutils literal notranslate"><span class="pre">MVLRelax52Set</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG"><code class="docutils literal notranslate"><span class="pre">MVLRelax52Set.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLRelax52Set.user_potcar_functional"><code class="docutils literal notranslate"><span class="pre">MVLRelax52Set.user_potcar_functional</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLScanRelaxSet"><code class="docutils literal notranslate"><span class="pre">MVLScanRelaxSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLScanRelaxSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MVLScanRelaxSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLScanRelaxSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MVLScanRelaxSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional"><code class="docutils literal notranslate"><span class="pre">MVLScanRelaxSet.user_potcar_functional</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet.as_dict"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet.auto_dipole"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet.auto_dipole</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet.bulk"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet.bulk</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet.k_product"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet.k_product</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MVLSlabSet.set_mix"><code class="docutils literal notranslate"><span class="pre">MVLSlabSet.set_mix</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MatPESStaticSet"><code class="docutils literal notranslate"><span class="pre">MatPESStaticSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MatPESStaticSet.CONFIG"><code class="docutils literal notranslate"><span class="pre">MatPESStaticSet.CONFIG</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MatPESStaticSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">MatPESStaticSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MatPESStaticSet.prev_incar"><code class="docutils literal notranslate"><span class="pre">MatPESStaticSet.prev_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.MatPESStaticSet.xc_functional"><code class="docutils literal notranslate"><span class="pre">MatPESStaticSet.xc_functional</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.NEBSet"><code class="docutils literal notranslate"><span class="pre">NEBSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.NEBSet.poscar"><code class="docutils literal notranslate"><span class="pre">NEBSet.poscar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.NEBSet.poscars"><code class="docutils literal notranslate"><span class="pre">NEBSet.poscars</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.NEBSet.write_input"><code class="docutils literal notranslate"><span class="pre">NEBSet.write_input()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputGenerator"><code class="docutils literal notranslate"><span class="pre">VaspInputGenerator</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet"><code class="docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.as_dict"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.as_dict()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.auto_ismear"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.auto_ismear</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.auto_ispin"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.auto_ispin</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.auto_kspacing"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.auto_kspacing</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.auto_lreal"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.auto_lreal</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.auto_metal_kpoints"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.auto_metal_kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.bandgap"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.bandgap</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.bandgap_tol"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.bandgap_tol</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.calculate_ng"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.calculate_ng()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.config_dict"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.config_dict</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.constrain_total_magmom"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.constrain_total_magmom</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.estimate_nbands"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.estimate_nbands()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.files_to_transfer"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.files_to_transfer</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.force_gamma"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.force_gamma</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.from_directory"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.from_directory()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.from_prev_calc"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.from_prev_calc()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.get_input_set"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.get_input_set()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.get_vasp_input()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.incar"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.incar_updates"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.incar_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.inherit_incar"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.inherit_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.international_monoclinic"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.international_monoclinic</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.kpoints"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.kpoints_updates"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.kpoints_updates</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.nelect"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.nelect</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.override_from_prev_calc"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.override_from_prev_calc()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.poscar"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.poscar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.potcar"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.potcar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.potcar_functional"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.potcar_functional</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.potcar_symbols"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.potcar_symbols</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.prev_incar"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.prev_incar</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.prev_kpoints"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.prev_kpoints</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.reduce_structure"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.reduce_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.sort_structure"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.sort_structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.standardize"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.standardize</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.structure"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.structure</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.sym_prec"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.sym_prec</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.use_structure_charge"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.use_structure_charge</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.user_incar_settings"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.user_incar_settings</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.user_kpoints_settings"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.user_kpoints_settings</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_functional"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.user_potcar_functional</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_settings"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.user_potcar_settings</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.validate_magmom"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.validate_magmom</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.vdw"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.vdw</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet.write_input"><code class="docutils literal notranslate"><span class="pre">VaspInputSet.write_input()</span></code></a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.auto_kspacing"><code class="docutils literal notranslate"><span class="pre">auto_kspacing()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.batch_write_input"><code class="docutils literal notranslate"><span class="pre">batch_write_input()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.get_structure_from_prev_run"><code class="docutils literal notranslate"><span class="pre">get_structure_from_prev_run()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.get_valid_magmom_struct"><code class="docutils literal notranslate"><span class="pre">get_valid_magmom_struct()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.get_vasprun_outcar"><code class="docutils literal notranslate"><span class="pre">get_vasprun_outcar()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.next_num_with_prime_factors"><code class="docutils literal notranslate"><span class="pre">next_num_with_prime_factors()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.primes_less_than"><code class="docutils literal notranslate"><span class="pre">primes_less_than()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.standardize_structure"><code class="docutils literal notranslate"><span class="pre">standardize_structure()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.xtb.html">pymatgen.io.xtb package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.xtb.html#submodules">Submodules</a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.xtb.html#module-pymatgen.io.xtb.inputs">pymatgen.io.xtb.inputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.xtb.html#pymatgen.io.xtb.inputs.CRESTInput"><code class="docutils literal notranslate"><span class="pre">CRESTInput</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.xtb.html#pymatgen.io.xtb.inputs.CRESTInput.constrains_template"><code class="docutils literal notranslate"><span class="pre">CRESTInput.constrains_template()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.xtb.html#pymatgen.io.xtb.inputs.CRESTInput.write_input_files"><code class="docutils literal notranslate"><span class="pre">CRESTInput.write_input_files()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.xtb.html#module-pymatgen.io.xtb.outputs">pymatgen.io.xtb.outputs module</a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.xtb.html#pymatgen.io.xtb.outputs.CRESTOutput"><code class="docutils literal notranslate"><span class="pre">CRESTOutput</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</section>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.adf">
<span id="pymatgen-io-adf-module"></span><h2>pymatgen.io.adf module<a class="headerlink" href="#module-pymatgen.io.adf" title="Link to this heading"></a></h2>
<p>IO for ADF files.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L520-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A basic ADF input file writer.</p>
<p>Initialization method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>task</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfTask" title="pymatgen.io.adf.AdfTask"><em>AdfTask</em></a>) – An ADF task.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfInput.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inp_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L532-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput.write_file" title="Link to this definition"></a></dt>
<dd><p>Write an ADF input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The molecule for this task.</p></li>
<li><p><strong>inpfile</strong> (<em>str</em>) – The name where the input file will be saved.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfInputError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInputError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>The default error class for ADF.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfKey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L33-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>The basic input unit for ADF. A key is a string of characters that does not
contain a delimiter (blank, comma or equal sign). A key may have multiple
subkeys and a set of options.</p>
<p>Initialization method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> (<em>str</em>) – The name of this key.</p></li>
<li><p><strong>options</strong> – Sized
The options for this key. Each element can be a primitive object or
a tuple/list with two elements: the first is the name and the second is a primitive object.</p></li>
<li><p><strong>subkeys</strong> (<em>Sized</em>) – The subkeys for this key.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If elements in <code class="docutils literal notranslate"><span class="pre">subkeys</span></code> are not <code class="docutils literal notranslate"><span class="pre">AdfKey</span></code> objects.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.add_option">
<span class="sig-name descname"><span class="pre">add_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L191-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_option" title="Link to this definition"></a></dt>
<dd><p>Add a new option to this key.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>option</strong> – Sized or str or int or float
A new option to add. This must have the same format
with existing options.</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>TypeError</strong> – If the format of the given <code class="docutils literal notranslate"><span class="pre">option</span></code> is different.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.add_subkey">
<span class="sig-name descname"><span class="pre">add_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L164-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_subkey" title="Link to this definition"></a></dt>
<dd><p>Add a new subkey to this key.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>subkey</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – A new subkey.</p>
</dd>
</dl>
<p class="rubric">Notes</p>
<p>Duplicate check will not be performed if this is an ‘Atoms’ block.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L245-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.as_dict" title="Link to this definition"></a></dt>
<dd><p>A JSON-serializable dict representation of self.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.block_keys">
<span class="sig-name descname"><span class="pre">block_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('SCF',</span> <span class="pre">'GEOMETRY',</span> <span class="pre">'XC',</span> <span class="pre">'UNITS',</span> <span class="pre">'ATOMS',</span> <span class="pre">'CHARGE',</span> <span class="pre">'BASIS',</span> <span class="pre">'SYMMETRY',</span> <span class="pre">'RELATIVISTIC',</span> <span class="pre">'OCCUPATIONS',</span> <span class="pre">'SAVE',</span> <span class="pre">'A1FIT',</span> <span class="pre">'INTEGRATION',</span> <span class="pre">'UNRESTRICTED',</span> <span class="pre">'ZLMFIT',</span> <span class="pre">'TITLE',</span> <span class="pre">'EXACTDENSITY',</span> <span class="pre">'TOTALENERGY',</span> <span class="pre">'ANALYTICALFREQ')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.block_keys" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L260-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_dict" title="Link to this definition"></a></dt>
<dd><p>Construct a MSONable AdfKey object from the JSON dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – A dict of saved attributes.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>An AdfKey object recovered from the JSON dict.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey">AdfKey</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L277-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_str" title="Link to this definition"></a></dt>
<dd><p>Construct an AdfKey object from the string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> – str</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>An AdfKey object recovered from the string.</p>
</dd>
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ValueError</strong> – Currently nested subkeys are not supported.
If <code class="docutils literal notranslate"><span class="pre">subend</span></code> was found a ValueError would be raised.</p>
</dd>
</dl>
<p class="rubric">Notes</p>
<p>Only the first block key will be returned.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.has_option">
<span class="sig-name descname"><span class="pre">has_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L233-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_option" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>option</strong> (<em>str</em>) – The option.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if this AdfKey has the given option.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.has_subkey">
<span class="sig-name descname"><span class="pre">has_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><span class="pre">AdfKey</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L148-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_subkey" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>subkey</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – A key name or AdfKey object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if this key contains the given subkey.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.is_block_key">
<span class="sig-name descname"><span class="pre">is_block_key</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L103-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.is_block_key" title="Link to this definition"></a></dt>
<dd><p>Return True if this key is a block key.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.key">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">key</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.key" title="Link to this definition"></a></dt>
<dd><p>The name of this key. If this is a block key, the name will be converted to upper cases.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.remove_option">
<span class="sig-name descname"><span class="pre">remove_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L210-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_option" title="Link to this definition"></a></dt>
<dd><p>Remove an option.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>option</strong> (<em>str</em><em> | </em><em>int</em>) – The name or index of the option to remove.</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>TypeError</strong> – If the option has a wrong type.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.remove_subkey">
<span class="sig-name descname"><span class="pre">remove_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L177-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_subkey" title="Link to this definition"></a></dt>
<dd><p>Remove the given subkey, if existed, from this AdfKey.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>subkey</strong> (<em>str</em><em> or </em><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The subkey to remove.</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.sub_keys">
<span class="sig-name descname"><span class="pre">sub_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('AtomDepQuality',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.sub_keys" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L561-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A basic ADF output file parser.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.is_failed">
<span class="sig-name descname"><span class="pre">is_failed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_failed" title="Link to this definition"></a></dt>
<dd><p>Whether the ADF job is failed.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.is_internal_crash">
<span class="sig-name descname"><span class="pre">is_internal_crash</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_internal_crash" title="Link to this definition"></a></dt>
<dd><p>Whether the job crashed.
Please read ‘TAPE13’ of the ADF manual for more detail.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.error">
<span class="sig-name descname"><span class="pre">error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.error" title="Link to this definition"></a></dt>
<dd><p>The error description.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.run_type">
<span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.run_type" title="Link to this definition"></a></dt>
<dd><p>The RunType of this ADF job. Possible options are:
‘SinglePoint’, ‘GeometryOptimization’, ‘AnalyticalFreq’ and ‘NUmericalFreq’.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.final_energy">
<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_energy" title="Link to this definition"></a></dt>
<dd><p>The final molecule energy (a.u).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.final_structure">
<span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_structure" title="Link to this definition"></a></dt>
<dd><p>The final structure of the molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>GMolecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.energies" title="Link to this definition"></a></dt>
<dd><p>The energy of each cycle.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sized</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.structures">
<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.structures" title="Link to this definition"></a></dt>
<dd><p>The structure of each cycle If geometry optimization is performed.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sized</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.frequencies">
<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.frequencies" title="Link to this definition"></a></dt>
<dd><p>The frequencies of the molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>array_like</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.normal_modes">
<span class="sig-name descname"><span class="pre">normal_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.normal_modes" title="Link to this definition"></a></dt>
<dd><p>The normal modes of the molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>array_like</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.freq_type">
<span class="sig-name descname"><span class="pre">freq_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.freq_type" title="Link to this definition"></a></dt>
<dd><p>Either ‘Analytical’ or ‘Numerical’.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>syr</p>
</dd>
</dl>
</dd></dl>
<p>Initialization method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – The ADF output file to parse.</p>
</dd>
</dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutputError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L29-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutputError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>The default error class for errors raised by <code class="docutils literal notranslate"><span class="pre">AdfOutput</span></code>.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'energy'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ADF_RUN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geo_subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L362-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Basic task for ADF. All settings in this class are independent of molecules.</p>
<p class="rubric">Notes</p>
<p>Unlike other quantum chemistry packages (NWChem, Gaussian, …),
ADF does not support calculating force/gradient.</p>
<p>Initialization method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>operation</strong> (<em>str</em>) – The target operation.</p></li>
<li><p><strong>basis_set</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The basis set definitions for this task. Defaults to ‘DZ/Large’.</p></li>
<li><p><strong>xc</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The exchange-correlation functionals. Defaults to PBE.</p></li>
<li><p><strong>title</strong> (<em>str</em>) – The title of this ADF task.</p></li>
<li><p><strong>units</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The units. Defaults to Angstroms/Degree.</p></li>
<li><p><strong>geo_subkeys</strong> (<em>Sized</em>) – The subkeys for the block key ‘GEOMETRY’.</p></li>
<li><p><strong>scf</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The scf options.</p></li>
<li><p><strong>other_directives</strong> (<em>Sized</em>) – User-defined directives.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L478-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.as_dict" title="Link to this definition"></a></dt>
<dd><p>A JSON-serializable dict representation of self.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L493-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.from_dict" title="Link to this definition"></a></dt>
<dd><p>Construct a MSONable AdfTask object from the JSON dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – A dict of saved attributes.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>An AdfTask object recovered from the JSON dict <code class="docutils literal notranslate"><span class="pre">d</span></code>.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_basis_set">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L414-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_basis_set" title="Link to this definition"></a></dt>
<dd><p>Get Default basis set.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_geo">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_geo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L424-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_geo" title="Link to this definition"></a></dt>
<dd><p>Get ADFKey using default geometry.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_scf">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_scf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L419-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_scf" title="Link to this definition"></a></dt>
<dd><p>Get ADF using default SCF.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_units">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_units</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L434-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_units" title="Link to this definition"></a></dt>
<dd><p>Get Default units.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_xc">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_xc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/adf.py#L429-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_xc" title="Link to this definition"></a></dt>
<dd><p>Get ADFKey using default XC.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.operations">
<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'numerical_frequencies':</span> <span class="pre">'Compute</span> <span class="pre">molecular</span> <span class="pre">frequencies</span> <span class="pre">using</span> <span class="pre">numerical</span> <span class="pre">method.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.operations" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.ase">
<span id="pymatgen-io-ase-module"></span><h2>pymatgen.io.ase module<a class="headerlink" href="#module-pymatgen.io.ase" title="Link to this heading"></a></h2>
<p>This module provides conversion between the Atomic Simulation Environment
Atoms object and pymatgen Structure objects.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AseAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/ase.py#L82-L405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Adaptor serves as a bridge between ASE Atoms and pymatgen objects.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_atoms">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">msonable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms" title="pymatgen.io.ase.MSONAtoms"><span class="pre">MSONAtoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/ase.py#L85-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
<dd><p>Get ASE Atoms object from pymatgen structure or molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><em>SiteCollection</em></a>) – pymatgen Structure or Molecule</p></li>
<li><p><strong>msonable</strong> (<em>bool</em>) – Whether to return an MSONAtoms object, which is MSONable.</p></li>
<li><p><strong>**kwargs</strong> – passed to the ASE Atoms constructor</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ASE Atoms object</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms">Atoms</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_molecule">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Molecule]</span> <span class="pre">=</span> <span class="pre"><class</span> <span class="pre">'pymatgen.core.structure.Molecule'></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/ase.py#L378-L405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_molecule" title="Link to this definition"></a></dt>
<dd><p>Get pymatgen molecule from ASE Atoms.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>atoms</strong> – ASE Atoms object</p></li>
<li><p><strong>cls</strong> – The Molecule class to instantiate (defaults to pymatgen molecule)</p></li>
<li><p><strong>**cls_kwargs</strong> – Any additional kwargs to pass to the cls</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Equivalent pymatgen.core.structure.Molecule</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_structure">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Structure]</span> <span class="pre">=</span> <span class="pre"><class</span> <span class="pre">'pymatgen.core.structure.Structure'></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/ase.py#L231-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
<dd><p>Get pymatgen structure from ASE Atoms.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>atoms</strong> – ASE Atoms object</p></li>
<li><p><strong>cls</strong> – The Structure class to instantiate (defaults to pymatgen Structure)</p></li>
<li><p><strong>**cls_kwargs</strong> – Any additional kwargs to pass to the cls</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Equivalent pymatgen Structure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MSONAtoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numbers</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">momenta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled_positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">celldisp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/ase.py#L51-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Atoms</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A custom subclass of ASE Atoms that is MSONable, including <cite>.as_dict()</cite> and <cite>.from_dict()</cite> methods.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/ase.py#L54-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.as_dict" title="Link to this definition"></a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/ase.py#L68-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>d</strong> – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>MSONable class.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.atat">
<span id="pymatgen-io-atat-module"></span><h2>pymatgen.io.atat module<a class="headerlink" href="#module-pymatgen.io.atat" title="Link to this heading"></a></h2>
<p>Classes for reading/writing mcsqs files following the rndstr.in format.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/atat.py#L17-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Handle input/output for the crystal definition format
used by mcsqs and other ATAT codes.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>Structure</strong> – input Structure.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs.structure_from_str">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/atat.py#L57-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.structure_from_str" title="Link to this definition"></a></dt>
<dd><p>Parses a rndstr.in, lat.in or bestsqs.out file into pymatgen’s
Structure format.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> – contents of a rndstr.in, lat.in or bestsqs.out file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs.to_str">
<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/atat.py#L30-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.to_str" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>a structure in mcsqs rndstr.in format.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>str</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.babel">
<span id="pymatgen-io-babel-module"></span><h2>pymatgen.io.babel module<a class="headerlink" href="#module-pymatgen.io.babel" title="Link to this heading"></a></h2>
<p>OpenBabel interface module, which opens up access to the hundreds of file
formats supported by OpenBabel. Requires openbabel with python bindings to be
installed. Please consult the openbabel docs <a class="reference external" href="https://openbabel.org">https://openbabel.org</a>.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">openbabel.OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">pybel.Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L43-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Adaptor serves as a bridge between OpenBabel’s Molecule and pymatgen’s
Molecule.</p>
<p>Initialize with pymatgen Molecule or OpenBabel’s OBMol.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mol</strong> – pymatgen’s Molecule/IMolecule or OpenBabel OBMol</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.add_hydrogen">
<span class="sig-name descname"><span class="pre">add_hydrogen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L140-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.add_hydrogen" title="Link to this definition"></a></dt>
<dd><p>Add hydrogens (make all hydrogen explicit).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.confab_conformers">
<span class="sig-name descname"><span class="pre">confab_conformers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freeze_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rmsd_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conf_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L233-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.confab_conformers" title="Link to this definition"></a></dt>
<dd><p>Conformer generation based on Confab to generate all diverse low-energy
conformers for molecules. This is different from rotor_conformer or
gen3d_conformer as it aims to not simply to find a low energy
conformation but to generate several different conformations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>forcefield</strong> (<em>str</em>) – Default is mmff94. Options are ‘gaff’, ‘ghemical’,
‘mmff94’, ‘mmff94s’, and ‘uff’.</p></li>
<li><p><strong>freeze_atoms</strong> (<em>[</em><em>int</em><em>]</em>) – index of atoms to be freezed when performing
conformer search, default is None.</p></li>
<li><p><strong>rmsd_cutoff</strong> (<em>float</em>) – rmsd_cufoff, default is 0.5 Angstrom.</p></li>
<li><p><strong>energy_cutoff</strong> (<em>float</em>) – energy_cutoff, default is 50.0 kcal/mol.</p></li>
<li><p><strong>conf_cutoff</strong> (<em>int</em>) – max number of conformers to test,
default is 1 million.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – whether to display information on torsions found,
default is False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Molecule objects for generated conformers.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L314-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_file" title="Link to this definition"></a></dt>
<dd><p>Uses OpenBabel to read a molecule from a file in all supported formats.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> – Filename of input file</p></li>
<li><p><strong>file_format</strong> – String specifying any OpenBabel supported formats.</p></li>
<li><p><strong>return_all_molecules</strong> – If <code class="docutils literal notranslate"><span class="pre">True</span></code>, will return a list of
<code class="docutils literal notranslate"><span class="pre">BabelMolAdaptor</span></code> instances, one for each molecule found in
the file. If <code class="docutils literal notranslate"><span class="pre">False</span></code>, will return only the first molecule.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>BabelMolAdaptor object or list thereof</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L337-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph" title="Link to this definition"></a></dt>
<dd><p>Read a molecule from a pymatgen MoleculeGraph object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mol</strong> – pymatgen MoleculeGraph object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>BabelMolAdaptor object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L350-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_str" title="Link to this definition"></a></dt>
<dd><p>Uses OpenBabel to read a molecule from a string in all supported
formats.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>string_data</strong> – String containing molecule data.</p></li>
<li><p><strong>file_format</strong> – String specifying any OpenBabel supported formats.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>BabelMolAdaptor object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer">
<span class="sig-name descname"><span class="pre">gen3d_conformer</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L210-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer" title="Link to this definition"></a></dt>
<dd><p>A combined method to first generate 3D structures from 0D or 2D
structures and then find the minimum energy conformer:</p>
<ol class="arabic simple">
<li><p>Use OBBuilder to create a 3D structure using rules and ring templates</p></li>
<li><p>Do 250 steps of a steepest descent geometry optimization with the
MMFF94 forcefield</p></li>
<li><p>Do 200 iterations of a Weighted Rotor conformational search
(optimizing each conformer with 25 steps of a steepest descent)</p></li>
<li><p>Do 250 steps of a conjugate gradient geometry optimization.</p></li>
</ol>
<p>Warning from openbabel docs:
For many applications where 100s if not 1000s of molecules need to be
processed, gen3d is rather SLOW. Sometimes this function can cause a
segmentation fault.
A future version of Open Babel will provide options for slow/medium/fast
3D structure generation which will involve different compromises
between speed and finding the global energy minimum.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.localopt">
<span class="sig-name descname"><span class="pre">localopt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L104-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.localopt" title="Link to this definition"></a></dt>
<dd><p>A wrapper to pybel’s localopt method to optimize a Molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>forcefield</strong> – Default is mmff94. Options are ‘gaff’, ‘ghemical’,
‘mmff94’, ‘mmff94s’, and ‘uff’.</p></li>
<li><p><strong>steps</strong> – Default is 500.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.make3d">
<span class="sig-name descname"><span class="pre">make3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L117-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.make3d" title="Link to this definition"></a></dt>
<dd><p>A wrapper to pybel’s make3D method generate a 3D structure from a
2D or 0D structure.
The 3D structure is made very quickly using a combination of rules
(e.g. sp3 atoms should have four bonds arranged in a tetrahedron) and
ring templates (e.g. cyclohexane is shaped like a chair). Once 3D
coordinates are generated, hydrogens are added and a quick local
optimization is carried out as default.</p>
<p>The generated 3D structure can have clashes or have high energy
structures due to some strain. Please consider to use the conformer
search or geometry optimization to further optimize the structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>forcefield</strong> – Default is mmff94. Options are ‘gaff’, ‘ghemical’,
‘mmff94’, ‘mmff94s’, and ‘uff’.</p></li>
<li><p><strong>steps</strong> – Default is 50.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.openbabel_mol">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">openbabel_mol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.openbabel_mol" title="Link to this definition"></a></dt>
<dd><p>OpenBabel’s OBMol.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.pybel_mol">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pybel_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pybel_mol" title="Link to this definition"></a></dt>
<dd><p>Pybel’s Molecule object.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pymatgen_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol" title="Link to this definition"></a></dt>
<dd><p>Pymatgen Molecule object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.remove_bond">
<span class="sig-name descname"><span class="pre">remove_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idx2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.remove_bond" title="Link to this definition"></a></dt>
<dd><p>Remove a bond from an openbabel molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>idx1</strong> – The atom index of one of the atoms participating the in bond</p></li>
<li><p><strong>idx2</strong> – The atom index of the other atom participating in the bond</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.rotor_conformer">
<span class="sig-name descname"><span class="pre">rotor_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">rotor_args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WeightedRotorSearch'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L158-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.rotor_conformer" title="Link to this definition"></a></dt>
<dd><p>Conformer search based on several Rotor Search algorithms of openbabel.
If the input molecule is not 3D, make3d will be called (generate 3D
structure, add hydrogen, a quick localopt). All hydrogen atoms need
to be made explicit.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>rotor_args</strong> – pass args to Rotor Search in openbabel.
for “WeightedRotorSearch”: (conformers, geomSteps,
sampleRingBonds-default False)
for “SystematicRotorSearch”: (geomSteps-default 2500,
sampleRingBonds-default False)
for “RandomRotorSearch”: (conformers, geomSteps-default 2500,
sampleRingBonds-default False)</p></li>
<li><p><strong>algo</strong> (<em>str</em>) – Default is “WeightedRotorSearch”. Options are
“SystematicRotorSearch”, “RandomRotorSearch”, and
“WeightedRotorSearch”.</p></li>
<li><p><strong>forcefield</strong> (<em>str</em>) – Default is mmff94. Options are ‘gaff’, ‘ghemical’,
‘mmff94’, ‘mmff94s’, and ‘uff’.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/babel.py#L303-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.write_file" title="Link to this definition"></a></dt>
<dd><p>Uses OpenBabel to output all supported formats.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> – Filename of file to output</p></li>
<li><p><strong>file_format</strong> – String specifying any OpenBabel supported formats.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.cif">
<span id="pymatgen-io-cif-module"></span><h2>pymatgen.io.cif module<a class="headerlink" href="#module-pymatgen.io.cif" title="Link to this heading"></a></h2>
<p>Classes for Cif input and output from Structures.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifBlock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L43-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Object for storing CIF data. All data is stored in a single dictionary.
Data inside loops are stored in lists in the data dictionary, and
information on which keys are grouped together are stored in the loops
attribute.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>data</strong> – dict of data to go into the CIF. Values should be convertible to string,
or lists of these if the key is in a loop</p></li>
<li><p><strong>loops</strong> – list of lists of keys, grouped by which loop they should appear in</p></li>
<li><p><strong>header</strong> – name of the block (appears after the <a href="#id9"><span class="problematic" id="id10">data_</span></a> on the first line).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L185-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.from_str" title="Link to this definition"></a></dt>
<dd><p>Read CifBlock from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> – String representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>CifBlock</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock.max_len">
<span class="sig-name descname"><span class="pre">max_len</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.max_len" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifFile">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orig_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L241-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Read and parse CifBlocks from a .cif file or string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>data</strong> (<em>dict</em>) – Of CifBlock objects.</p></li>
<li><p><strong>orig_string</strong> (<em>str</em>) – The original CIF.</p></li>
<li><p><strong>comment</strong> (<em>str</em>) – Comment.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifFile.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L291-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_file" title="Link to this definition"></a></dt>
<dd><p>Read CifFile from a filename.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>CifFile</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifFile.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L264-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_str" title="Link to this definition"></a></dt>
<dd><p>Read CifFile from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> – String representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>CifFile</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifParser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L306-L1510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>CIF file parser. Attempt to fix CIFs that are out-of-spec, but will issue warnings
if corrections applied. These are also stored in the CifParser’s warnings attribute.
CIF file parser. Attempt to fix CIFs that are out-of-spec, but will issue warnings
if corrections applied. These are also stored in the CifParser’s errors attribute.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – CIF file, gzipped or bzipped CIF files are fine too.</p></li>
<li><p><strong>occupancy_tolerance</strong> (<em>float</em>) – If total occupancy of a site is between
1 and occupancy_tolerance, it will be scaled down to 1.</p></li>
<li><p><strong>site_tolerance</strong> (<em>float</em>) – This tolerance is used to determine if two sites are at the same position,
in which case they will be combined to a single disordered site. Defaults to 1e-4.</p></li>
<li><p><strong>frac_tolerance</strong> (<em>float</em>) – This tolerance is used to determine is a coordinate should be rounded to an ideal
value. e.g. 0.6667 is rounded to 2/3. This is desired if symmetry operations are going to be applied.
However, for very large CIF files, this may need to be set to 0.</p></li>
<li><p><strong>check_cif</strong> (<em>bool</em>) – Whether to check that stoichiometry reported in CIF matches
that of resulting Structure, and whether elements are missing. Defaults to True.</p></li>
<li><p><strong>comp_tol</strong> (<em>float</em>) – Tolerance for how closely stoichiometries of CIF file and pymatgen should match.
Defaults to 0.01. Context: Experimental CIF files often don’t report hydrogens positions due to being
hard-to-locate with X-rays. pymatgen warns if the stoichiometry of the CIF file and the Structure
don’t match to within comp_tol.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L1419-L1426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.check">
<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L1433-L1510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.check" title="Link to this definition"></a></dt>
<dd><p>Check whether a Structure created from CIF passes sanity checks.</p>
<dl class="simple">
<dt>Checks:</dt><dd><ul class="simple">
<li><p>Composition from CIF is valid</p></li>
<li><p>CIF composition contains only valid elements</p></li>
<li><dl class="simple">
<dt>CIF and structure contain the same elements (often hydrogens</dt><dd><p>are omitted from CIFs, as their positions cannot be determined from
X-ray diffraction, needs more difficult neutron diffraction)</p>
</dd>
</dl>
</li>
<li><dl class="simple">
<dt>CIF and structure have same relative stoichiometry. Thus</dt><dd><p>if CIF reports stoichiometry LiFeO, and the structure has
composition (LiFeO)4, this check passes.</p>
</dd>
</dl>
</li>
</ul>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure created from CIF.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>If any check fails, return a human-readable str for the</dt><dd><p>reason (e.g., which elements are missing). None if all checks pass.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L405-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.from_str" title="Link to this definition"></a></dt>
<dd><p>Create a CifParser from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cif_string</strong> (<em>str</em>) – String representation of a CIF.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>CifParser</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_bibtex_string">
<span class="sig-name descname"><span class="pre">get_bibtex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L1349-L1417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_bibtex_string" title="Link to this definition"></a></dt>
<dd><p>Get BibTeX reference from CIF file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong></p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>BibTeX string.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_lattice">
<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L652-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice" title="Link to this definition"></a></dt>
<dd><p>Generate the lattice from the provided lattice parameters.
In the absence of all six lattice parameters, the crystal system
and necessary parameters are parsed.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_lattice_no_exception">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice_no_exception</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L693-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice_no_exception" title="Link to this definition"></a></dt>
<dd><p>Convert a CifBlock to a pymatgen Lattice.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>data</strong> – a dictionary of the CIF file</p></li>
<li><p><strong>length_strings</strong> – The strings that are used to identify the length parameters in the CIF file.</p></li>
<li><p><strong>angle_strings</strong> – The strings that are used to identify the angles in the CIF file.</p></li>
<li><p><strong>lattice_type</strong> (<em>str</em>) – The type of lattice.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Lattice object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_magsymops">
<span class="sig-name descname"><span class="pre">get_magsymops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L827-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_magsymops" title="Link to this definition"></a></dt>
<dd><p>Equivalent to get_symops except for magnetic symmetry groups.
Separate function since additional operation for time reversal symmetry
(which changes magnetic moments on sites) needs to be returned.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_structures">
<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1330-L1347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_structures" title="Link to this definition"></a></dt>
<dd><p>Deprecated, use parse_structures instead. Only difference between
these two methods is the default primitive=False in parse_structures.
So parse_structures(primitive=True) is equivalent to the default
behaviour of get_structures().</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_symops">
<span class="sig-name descname"><span class="pre">get_symops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L717-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_symops" title="Link to this definition"></a></dt>
<dd><p>Get the symmetry operations, in order to generate symmetry
equivalent positions. If no symops are present, the space
group symbol is parsed, and symops are generated.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.has_errors">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.has_errors" title="Link to this definition"></a></dt>
<dd><p>Whether there are errors/warnings detected in CIF parsing.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.parse_structures">
<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_occu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'warn'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L1263-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.parse_structures" title="Link to this definition"></a></dt>
<dd><p>Return list of structures in CIF file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>primitive</strong> (<em>bool</em>) – Whether to return primitive unit cells.
Defaults to False. With magnetic CIF files, will return primitive
magnetic cell which may be larger than nuclear primitive cell.</p></li>
<li><p><strong>symmetrized</strong> (<em>bool</em>) – Whether to return a SymmetrizedStructure which will
include the equivalent indices and symmetry operations used to
create the Structure as provided by the CIF (if explicit symmetry
operations are included in the CIF) or generated from information
in the CIF (if only space group labels are provided). Note that
currently Wyckoff labels and space group labels or numbers are
not included in the generated SymmetrizedStructure, these will be
notated as “Not Parsed” or -1 respectively.</p></li>
<li><p><strong>check_occu</strong> (<em>bool</em>) – Whether to check site for unphysical occupancy > 1.
Useful for experimental results in which occupancy was allowed to
refine to unphysical values. Warning: unphysical occupancies are
incompatible with many pymatgen features. Defaults to True.</p></li>
<li><p><strong>on_error</strong> (<em>"ignore"</em><em> | </em><em>"warn"</em><em> | </em><em>"raise"</em>) – What to do in case of KeyError
or ValueError while parsing CIF file. Defaults to “warn”.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>All structures in CIF file.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>]</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L1531-L1768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A wrapper around CifFile to write CIF files from pymatgen Structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>struct</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure to write.</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – If not none, finds the symmetry of the structure
and writes the CIF with symmetry information. Passes symprec
to the SpacegroupAnalyzer. See also refine_struct.</p></li>
<li><p><strong>write_magmoms</strong> (<em>bool</em>) – If True, will write magCIF file. Incompatible
with symprec</p></li>
<li><p><strong>significant_figures</strong> (<em>int</em>) – Specifies precision for formatting of floats.
Defaults to 8.</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Angle tolerance for symmetry finding. Passes
angle_tolerance to the SpacegroupAnalyzer. Used only if symprec
is not None.</p></li>
<li><p><strong>refine_struct</strong> – Used only if symprec is not None. If True, get_refined_structure
is invoked to convert input structure from primitive to conventional.</p></li>
<li><p><strong>write_site_properties</strong> (<em>bool</em>) – Whether to write the Structure.site_properties
to the CIF as _atom_site_{property name}. Defaults to False.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter.cif_file">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cif_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifFile" title="pymatgen.io.cif.CifFile"><span class="pre">CifFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.cif_file" title="Link to this definition"></a></dt>
<dd><p>CifFile associated with the CifWriter.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'wt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'at'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'wt'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L1761-L1768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.write_file" title="Link to this definition"></a></dt>
<dd><p>Write the CIF file.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cif.str2float">
<span class="sig-name descname"><span class="pre">str2float</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cif.py#L1513-L1528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.str2float" title="Link to this definition"></a></dt>
<dd><p>Remove uncertainty brackets from strings and return the float.</p>
</dd></dl>
</section>
<section id="module-pymatgen.io.common">
<span id="pymatgen-io-common-module"></span><h2>pymatgen.io.common module<a class="headerlink" href="#module-pymatgen.io.common" title="Link to this heading"></a></h2>
<p>Module for defining common data used and produced by atomistic simulation packages.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.common.PMGDir">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PMGDir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L439-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.PMGDir" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code></p>
<p>User-friendly class to access all files in a directory as pymatgen objects in a dict. For now, only VASP files are
implemented but there is no reason why this cannot be extended to other types of files.
Note that the files are lazily parsed to minimize initialization costs since not all files will be needed by all
users.</p>
<p>Example:</p>
<p><code class="docutils literal notranslate"><span class="pre">`</span>
<span class="pre">d</span> <span class="pre">=</span> <span class="pre">PMGDir(".")</span>
<span class="pre">print(d["INCAR"]["NELM"])</span>
<span class="pre">print(d["vasprun.xml"].parameters)</span>
<span class="pre">`</span></code></p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dirname</strong> – The directory containing the VASP calculation as a string or Path.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.common.PMGDir.FILE_MAPPINGS">
<span class="sig-name descname"><span class="pre">FILE_MAPPINGS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CHGCAR':</span> <span class="pre">'pymatgen.io.vasp.Chgcar',</span> <span class="pre">'CONTCAR':</span> <span class="pre">'pymatgen.io.vasp.Poscar',</span> <span class="pre">'DYNMAT':</span> <span class="pre">'pymatgen.io.vasp.Dynmat',</span> <span class="pre">'EIGENVAL':</span> <span class="pre">'pymatgen.io.vasp.Eigenval',</span> <span class="pre">'ELFCAR':</span> <span class="pre">'pymatgen.io.vasp.Elfcar',</span> <span class="pre">'IBZKPT':</span> <span class="pre">'pymatgen.io.vasp.Kpoints',</span> <span class="pre">'INCAR':</span> <span class="pre">'pymatgen.io.vasp.Incar',</span> <span class="pre">'KPOINTS':</span> <span class="pre">'pymatgen.io.vasp.Kpoints',</span> <span class="pre">'LOCPOT':</span> <span class="pre">'pymatgen.io.vasp.Locpot',</span> <span class="pre">'OSZICAR':</span> <span class="pre">'pymatgen.io.vasp.Oszicar',</span> <span class="pre">'OUTCAR':</span> <span class="pre">'pymatgen.io.vasp.Outcar',</span> <span class="pre">'POSCAR':</span> <span class="pre">'pymatgen.io.vasp.Poscar',</span> <span class="pre">'POTCAR':</span> <span class="pre">'pymatgen.io.vasp.Potcar',</span> <span class="pre">'PROCAR':</span> <span class="pre">'pymatgen.io.vasp.Procar',</span> <span class="pre">'WAVECAR':</span> <span class="pre">'pymatgen.io.vasp.Wavecar',</span> <span class="pre">'WAVEDER':</span> <span class="pre">'pymatgen.io.vasp.Waveder',</span> <span class="pre">'WSWQ':</span> <span class="pre">'pymatgen.io.vasp.WSWQ',</span> <span class="pre">'XDATCAR':</span> <span class="pre">'pymatgen.io.vasp.Xdatcar',</span> <span class="pre">'vasprun':</span> <span class="pre">'pymatgen.io.vasp.Vasprun'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.PMGDir.FILE_MAPPINGS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.PMGDir.get_files_by_name">
<span class="sig-name descname"><span class="pre">get_files_by_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L535-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.PMGDir.get_files_by_name" title="Link to this definition"></a></dt>
<dd><p>Returns all files with a given name. E.g., if you want all the OUTCAR files, set name=”OUTCAR”.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>object from PMGDir[filename]}</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>{filename</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.PMGDir.reset">
<span class="sig-name descname"><span class="pre">reset</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L489-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.PMGDir.reset" title="Link to this definition"></a></dt>
<dd><p>Reset all loaded files and recheck the directory for files. Use this when the contents of the directory has
changed.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L29-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A representation of volumetric data commonly used in atomistic simulation outputs,
such as LOCPOT/CHGCAR files from VASP or cube files from other codes.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.structure" title="Link to this definition"></a></dt>
<dd><p>The crystal structure associated with the volumetric data.
Represents the lattice and atomic coordinates using the <cite>Structure</cite> class.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Indicates if the simulation is spin-polarized. True for spin-polarized data
(contains both total and spin-difference densities), False otherwise.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.dim">
<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.dim" title="Link to this definition"></a></dt>
<dd><p>The dimensions of the 3D volumetric grid along each axis in the format
(nx, ny, nz), where nx, ny, and nz represent the number of grid points
in the x, y, and z directions, respectively.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[int, int, int]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.data">
<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.data" title="Link to this definition"></a></dt>
<dd><p>A dictionary containing the volumetric data. Keys include:
- <cite>“total”</cite>: A 3D NumPy array representing the total spin density.
- <cite>“diff”</cite> (optional): A 3D NumPy array representing the spin-difference</p>
<blockquote>
<div><p>density (spin up - spin down). Typically present in spin-polarized calculations.</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, np.ndarray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.ngridpts">
<span class="sig-name descname"><span class="pre">ngridpts</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.ngridpts" title="Link to this definition"></a></dt>
<dd><p>The total number of grid points in the volumetric data, calculated as
<cite>nx * ny * nz</cite> using the grid dimensions.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<p>Typically, this constructor is not used directly and the static
from_file constructor is used. This constructor is designed to allow
summation and other operations between VolumetricData objects.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – associated with the volumetric data</p></li>
<li><p><strong>data</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>NDArray</em><em>]</em>) – Actual volumetric data.</p></li>
<li><p><strong>distance_matrix</strong> (<em>NDArray</em>) – A pre-computed distance matrix if available.
Useful so pass distance_matrices between sums,
short-circuiting an otherwise expensive operation.</p></li>
<li><p><strong>data_aug</strong> (<em>NDArray</em>) – Any extra information associated with volumetric data
(typically augmentation charges)</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L132-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.copy" title="Link to this definition"></a></dt>
<dd><p>Make a copy of VolumetricData object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.from_cube">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L381-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_cube" title="Link to this definition"></a></dt>
<dd><p>Initialize the cube object and store the data as data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – of the cube to read</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.from_hdf5">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L328-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_hdf5" title="Link to this definition"></a></dt>
<dd><p>Reads VolumetricData from HDF5 file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>VolumetricData</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_average_along_axis">
<span class="sig-name descname"><span class="pre">get_average_along_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L272-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_average_along_axis" title="Link to this definition"></a></dt>
<dd><p>Get the averaged total of the volumetric data a certain axis direction.
For example, useful for visualizing Hartree Potentials from a LOCPOT
file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ind</strong> (<em>int</em>) – Index of axis.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Average total along axis</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_axis_grid">
<span class="sig-name descname"><span class="pre">get_axis_grid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L115-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_axis_grid" title="Link to this definition"></a></dt>
<dd><p>Get the grid for a particular axis.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ind</strong> (<em>int</em>) – Axis index.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_integrated_diff">
<span class="sig-name descname"><span class="pre">get_integrated_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L221-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_integrated_diff" title="Link to this definition"></a></dt>
<dd><p>Get integrated difference of atom index ind up to radius. This can be
an extremely computationally intensive process, depending on how many
grid points are in the VolumetricData.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ind</strong> (<em>int</em>) – Index of atom.</p></li>
<li><p><strong>radius</strong> (<em>float</em>) – Radius of integration.</p></li>
<li><p><strong>nbins</strong> (<em>int</em>) – Number of bins. Defaults to 1. This allows one to
obtain the charge integration up to a list of the cumulative
charge integration values for radii for [radius/nbins,
2 * radius/nbins, ….].</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Differential integrated charge as a np array of [[radius, value],
…]. Format is for ease of plotting. e.g. plt.plot(data[:,0],
data[:,1])</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.linear_add">
<span class="sig-name descname"><span class="pre">linear_add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L141-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_add" title="Link to this definition"></a></dt>
<dd><p>Method to do a linear sum of volumetric objects. Used by + and -
operators as well. Returns a VolumetricData object containing the
linear sum.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.io.common.VolumetricData" title="pymatgen.io.common.VolumetricData"><em>VolumetricData</em></a>) – Another VolumetricData object</p></li>
<li><p><strong>scale_factor</strong> (<em>float</em>) – Factor to scale the other data by.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>VolumetricData corresponding to self + scale_factor * other.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.linear_slice">
<span class="sig-name descname"><span class="pre">linear_slice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L194-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_slice" title="Link to this definition"></a></dt>
<dd><p>Get a linear slice of the volumetric data with n data points from
point p1 to point p2, in the form of a list.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>p1</strong> (<em>list</em>) – 3-element list containing fractional coordinates of the first point.</p></li>
<li><p><strong>p2</strong> (<em>list</em>) – 3-element list containing fractional coordinates of the second point.</p></li>
<li><p><strong>n</strong> (<em>int</em>) – Number of data points to collect, defaults to 100.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of n data points (mostly interpolated) representing a linear slice of the
data from point p1 to point p2.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.scale">
<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L172-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.scale" title="Link to this definition"></a></dt>
<dd><p>Scale the data in place by a factor.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.spin_data">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.spin_data" title="Link to this definition"></a></dt>
<dd><p>data}.
Essentially, this provides the actual Spin.up and Spin.down data
instead of the total and diff. Note that by definition, a
non-spin-polarized run would have Spin.up data == Spin.down data.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>The data decomposed into actual spin data as {spin</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.to_cube">
<span class="sig-name descname"><span class="pre">to_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L349-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_cube" title="Link to this definition"></a></dt>
<dd><p>Write the total volumetric data to a cube file format, which consists of two comment lines,
a header section defining the structure IN BOHR, and the data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>str</em>) – Name of the cube file to be written.</p></li>
<li><p><strong>comment</strong> (<em>str</em>) – If provided, this will be added to the second comment line</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.to_hdf5">
<span class="sig-name descname"><span class="pre">to_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L293-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_hdf5" title="Link to this definition"></a></dt>
<dd><p>Write the VolumetricData to a HDF5 format, which is a highly optimized
format for reading storing large data. The mapping of the VolumetricData
to this file format is as follows:</p>
<p>VolumetricData.data -> f[“vdata”]
VolumetricData.structure -></p>
<blockquote>
<div><p>f[“Z”]: Sequence of atomic numbers
f[“fcoords”]: Fractional coords
f[“lattice”]: Lattice in the pymatgen.core.Lattice matrix</p>
<blockquote>
<div><p>format</p>
</div></blockquote>
<p>f.attrs[“structure_json”]: String of JSON representation</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to output to.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.value_at">
<span class="sig-name descname"><span class="pre">value_at</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">z</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/common.py#L177-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.value_at" title="Link to this definition"></a></dt>
<dd><p>Get a data value from self.data at a given point (x, y, z) in terms
of fractional lattice parameters. Will be interpolated using a
RegularGridInterpolator on self.data if (x, y, z) is not in the original
set of data points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>x</strong> (<em>float</em>) – Fraction of lattice vector a.</p></li>
<li><p><strong>y</strong> (<em>float</em>) – Fraction of lattice vector b.</p></li>
<li><p><strong>z</strong> (<em>float</em>) – Fraction of lattice vector c.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Value from self.data (potentially interpolated) corresponding to
the point (x, y, z).</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.core">
<span id="pymatgen-io-core-module"></span><h2>pymatgen.io.core module<a class="headerlink" href="#module-pymatgen.io.core" title="Link to this heading"></a></h2>
<p>This module defines the abstract interface for reading and writing calculation
inputs in pymatgen. The interface comprises a 3-tiered hierarchy of classes.</p>
<ol class="arabic simple">
<li><p>An InputFile object represents the contents of a single input file, e.g.
the INCAR. This class standardizes file read and write operations.</p></li>
<li><p>An InputSet is a dict-like container that maps filenames (keys) to file
contents (either strings or InputFile objects). This class provides a standard
write_input() method.</p></li>
<li><p>InputGenerator classes implement a get_input_set method that, when provided
with a structure, return an InputSet object with all parameters set correctly.
Calculation input files can be written to disk with the write_inputs method.</p></li>
</ol>
<p>If you want to implement a new InputGenerator, please take note of the following:</p>
<ol class="arabic simple">
<li><p>You must implement a get_input_set method that returns an InputSet</p></li>
<li><p>All customization of calculation parameters should be done in the __init__
method of the InputGenerator. The idea is that the generator contains
the “recipe”, but nothing that is specific to a particular system. get_input_set
takes system-specific information (such as structure) and applies the recipe.</p></li>
<li><p>All InputGenerator must save all supplied args and kwargs as instance variables.
e.g. self.my_arg = my_arg and self.kwargs = kwargs in the __init__. This
ensures the as_dict and from_dict work correctly.</p></li>
</ol>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.core.InputFile">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputFile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L51-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Abstract base class to represent a single input file. Note that use of this class
is optional; it is possible create an InputSet that does not rely on underlying
InputFile objects.</p>
<p>All InputFile classes must implement a get_str method, which is called by
write_file.</p>
<p>If InputFile classes implement an __init__ method, they must assign all arguments
to __init__ as attributes.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.core.InputFile.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L94-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_file" title="Link to this definition"></a></dt>
<dd><p>Creates an InputFile object from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>path</strong> – Filename to read, including path.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>InputFile</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.core.InputFile.from_str">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L80-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_str" title="Link to this definition"></a></dt>
<dd><p>Create an InputFile object from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>contents</strong> – The contents of the file as a single string</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>InputFile</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.core.InputFile.get_str">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L67-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.get_str" title="Link to this definition"></a></dt>
<dd><p>Return a string representation of an entire input file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.core.InputFile.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L71-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.write_file" title="Link to this definition"></a></dt>
<dd><p>Write the input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – The filename to output to, including path.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.core.InputGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L255-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>InputGenerator classes serve as generators for Input objects. They contain
settings or sets of instructions for how to create Input from a set of
coordinates or a previous calculation directory.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.core.InputGenerator.get_input_set">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L262-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator.get_input_set" title="Link to this definition"></a></dt>
<dd><p>Generate an InputSet object. Typically the first argument to this method
will be a Structure or other form of atomic coordinates.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.core.InputSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L109-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code></p>
<p>Abstract base class for all InputSet classes. InputSet are dict-like
containers for all calculation input data.</p>
<p>Since InputSet inherits dict, it can be instantiated in the same manner,
or a custom __init__ can be provided. Either way, <cite>self</cite> should be
populated with keys that are filenames to be written, and values that are
InputFile objects or strings representing the entire contents of the file.</p>
<p>All InputSet must implement from_directory. Implementing the validate method
is optional.</p>
<p>Instantiate an InputSet.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>inputs</strong> – The core mapping of filename: file contents that defines the InputSet data.
This should be a dict where keys are filenames and values are InputFile objects
or strings representing the entire contents of the file. If a value is not an
InputFile object nor a str, but has a __str__ method, this str representation
of the object will be written to the corresponding file. This mapping will
become the .inputs attribute of the InputSet.</p></li>
<li><p><strong>**kwargs</strong> – Any kwargs passed will be set as class attributes e.g.
InputSet(inputs={}, foo=’bar’) will make InputSet.foo == ‘bar’.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.core.InputSet.from_directory">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L235-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.from_directory" title="Link to this definition"></a></dt>
<dd><p>Construct an InputSet from a directory of one or more files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>directory</strong> – Directory to read input files from</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.core.InputSet.validate">
<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L245-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.validate" title="Link to this definition"></a></dt>
<dd><p>A place to implement basic checks to verify the validity of an
input set. Can be as simple or as complex as desired.</p>
<p>Will raise a NotImplementedError unless overloaded by the inheriting class.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.core.InputSet.write_input">
<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L188-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.write_input" title="Link to this definition"></a></dt>
<dd><p>Write inputs to one or more files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>directory</strong> – Directory to write input files to</p></li>
<li><p><strong>make_dir</strong> – Whether to create the directory if it does not already exist.</p></li>
<li><p><strong>overwrite</strong> – Whether to overwrite an input file if it already exists.</p></li>
<li><p><strong>generate_inputs</strong> (<em>Additional kwargs are passed to</em>)</p></li>
<li><p><strong>zip_inputs</strong> – If True, inputs will be zipped into a file with the
same name as the InputSet (e.g., InputSet.zip)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.core.ParseError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/core.py#L270-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.ParseError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">SyntaxError</span></code></p>
<p>Indicate a problem was encountered during parsing due to unexpected formatting.</p>
</dd></dl>
</section>
<section id="module-pymatgen.io.cssr">
<span id="pymatgen-io-cssr-module"></span><h2>pymatgen.io.cssr module<a class="headerlink" href="#module-pymatgen.io.cssr" title="Link to this heading"></a></h2>
<p>This module provides input and output from the CSSR file format.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cssr.py#L26-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Basic object for working with Cssr file. Right now, only conversion from
a Structure to a Cssr file is supported.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a><em> | </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><em>IStructure</em></a>) – A structure to create the Cssr object.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cssr.py#L90-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_file" title="Link to this definition"></a></dt>
<dd><p>Reads a CSSR file to a Cssr object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to read from.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Cssr object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cssr.py#L63-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_str" title="Link to this definition"></a></dt>
<dd><p>Reads a string representation to a Cssr object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – A string representation of a CSSR.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Cssr object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cssr.py#L54-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.write_file" title="Link to this definition"></a></dt>
<dd><p>Write out a CSSR file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to write to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.fiesta">
<span id="pymatgen-io-fiesta-module"></span><h2>pymatgen.io.fiesta module<a class="headerlink" href="#module-pymatgen.io.fiesta" title="Link to this heading"></a></h2>
<p>This module implements input and output for Fiesta (<a class="reference external" href="http://perso.neel.cnrs.fr/xavier.blase/fiesta/index.html">http://perso.neel.cnrs.fr/xavier.blase/fiesta/index.html</a>).</p>
<ul class="simple">
<li><p>Nwchem2Fiesta: create the input files needed for a Fiesta run</p></li>
<li><p>FiestaRun: run gw_fiesta and bse_fiesta</p></li>
<li><p>Localized BasisSetReader</p></li>
</ul>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.BSEOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSEOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L810-L866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BSEOutput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A bse output file parser. The start…</p>
<p>All energies are in eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to read.</p>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisSetReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L202-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A basis set reader.
Basis set are stored in data as a dict:
:key l_zeta_ng for each nl orbitals which contain list of tuple (alpha, coef) for each of the ng gaussians
in l_zeta orbital.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to read.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set">
<span class="sig-name descname"><span class="pre">infos_on_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L285-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader.set_n_nlmo">
<span class="sig-name descname"><span class="pre">set_n_nlmo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L270-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.set_n_nlmo" title="Link to this definition"></a></dt>
<dd><p>The number of nlm orbitals for the basis set.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correlation_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_dft_option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohsex_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bse_tddft_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L298-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Input File for Fiesta called “cell.in” by default (mandatory in Fiesta for now).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol</strong> – pymatgen mol</p></li>
<li><p><strong>correlation_grid</strong> – dict</p></li>
<li><p><strong>Exc_DFT_option</strong> – dict</p></li>
<li><p><strong>COHSEX_options</strong> – dict</p></li>
<li><p><strong>GW_options</strong> – dict</p></li>
<li><p><strong>BSE_TDDFT_options</strong> – dict.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L539-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run">
<span class="sig-name descname"><span class="pre">dump_bse_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BSE_dump</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L393-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run" title="Link to this definition"></a></dt>
<dd><p>Set the “do_bse” variable to 1 or 0 in cell.in.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>BSE_dump</strong> (<em>bool</em>) – Defaults to True.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run">
<span class="sig-name descname"><span class="pre">dump_tddft_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tddft_dump</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L401-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run" title="Link to this definition"></a></dt>
<dd><p>Set the do_tddft variable to 1 or 0 in cell.in.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tddft_dump</strong> (<em>bool</em>) – Defaults to True.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L550-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>FiestaInput</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L703-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_file" title="Link to this definition"></a></dt>
<dd><p>Read an Fiesta input from a file. Currently tested to work with
files generated from this class itself.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to parse.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>FiestaInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L568-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_str" title="Link to this definition"></a></dt>
<dd><p>Read an FiestaInput from a string. Currently tested to work with
files generated from this class itself.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string_input</strong> – string_input to parse.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>FiestaInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.infos_on_system">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">infos_on_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.infos_on_system" title="Link to this definition"></a></dt>
<dd><p>Infos on initial parameters as in the log file of Fiesta.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">make_full_bse_densities_folder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L373-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder" title="Link to this definition"></a></dt>
<dd><p>Mkdir “FULL_BSE_Densities” folder (needed for bse run) in the desired folder.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.molecule">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.molecule" title="Link to this definition"></a></dt>
<dd><p>Molecule associated with this FiestaInput.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set">
<span class="sig-name descname"><span class="pre">set_auxiliary_basis_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_basis_set_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'aug_cc_pvtz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L345-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set" title="Link to this definition"></a></dt>
<dd><p>copy in the desired folder the needed auxiliary basis set “X2.ion” where X is a specie.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>auxiliary_folder</strong> – folder where the auxiliary basis sets are stored</p></li>
<li><p><strong>auxiliary_basis_set_type</strong> – type of basis set (string to be found in the extension of the file name; must
be in lower case). ex: C2.ion_aug_cc_pvtz_RI_Weigend find “aug_cc_pvtz”.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_bse_options">
<span class="sig-name descname"><span class="pre">set_bse_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_excitations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nit_bse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L382-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_bse_options" title="Link to this definition"></a></dt>
<dd><p>Set parameters in cell.in for a BSE computation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>nv_bse</strong> – number of valence bands</p></li>
<li><p><strong>nc_bse</strong> – number of conduction bands</p></li>
<li><p><strong>n_excitations</strong> – number of excitations</p></li>
<li><p><strong>nit_bse</strong> – number of iterations.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_gw_options">
<span class="sig-name descname"><span class="pre">set_gw_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nv_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nc_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_iteration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dE_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L361-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_gw_options" title="Link to this definition"></a></dt>
<dd><p>Set parameters in cell.in for a GW computation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>nv__band</strong> – number of valence bands to correct with GW</p></li>
<li><p><strong>nc_band</strong> – number of conduction bands to correct with GW</p></li>
<li><p><strong>n_iteration</strong> – number of iteration</p></li>
<li><p><strong>dE_grid</strong> (<em>n_grid and</em>) – number of points and spacing in eV for correlation grid.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L530-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.write_file" title="Link to this definition"></a></dt>
<dd><p>Write FiestaInput to a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L719-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaOutput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A Fiesta output file parser.</p>
<p>All energies are in eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to read.</p>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L100-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<dl class="simple">
<dt>To run FIESTA inside python:</dt><dd><p>if grid is [x,x] then bse runs
if grid is [x,x,y] the fiesta(gw) runs
otherwise it breaks.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>folder</strong> – Folder to look for runs.</p></li>
<li><p><strong>grid</strong></p></li>
<li><p><strong>log_file</strong> – logfile of Fiesta.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L180-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.bse_run">
<span class="sig-name descname"><span class="pre">bse_run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L158-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.bse_run" title="Link to this definition"></a></dt>
<dd><p>Perform BSE run.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L190-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>FiestaRun</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.run">
<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.run" title="Link to this definition"></a></dt>
<dd><p>Perform FIESTA (gw) run.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nwchem2Fiesta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nwchem'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'log_n2f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L37-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>To run NWCHEM2FIESTA inside python:</p>
<p>If nwchem.nw is the input, nwchem.out the output, and structure.movecs the
“movecs” file, the syntax to run NWCHEM2FIESTA is: NWCHEM2FIESTA
nwchem.nw nwchem.nwout structure.movecs > log_n2f</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>folder</strong> – where are stored the nwchem</p></li>
<li><p><strong>filename</strong> – name of nwchem files read by NWCHEM2FIESTA (filename.nw, filename.nwout and filename.movecs)</p></li>
<li><p><strong>logfile</strong> – logfile of NWCHEM2FIESTA.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L88-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Nwchem2Fiesta</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.run">
<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/fiesta.py#L61-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.run" title="Link to this definition"></a></dt>
<dd><p>Perform actual NWCHEM2FIESTA run.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.gaussian">
<span id="pymatgen-io-gaussian-module"></span><h2>pymatgen.io.gaussian module<a class="headerlink" href="#module-pymatgen.io.gaussian" title="Link to this heading"></a></h2>
<p>This module implements input and output processing from Gaussian.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HF'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31G(d)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'#P'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gen_basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L85-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A Gaussian input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol</strong> – Input molecule. It can either be a Molecule object,
a string giving the geometry in a format supported by Gaussian,
or <code class="docutils literal notranslate"><span class="pre">None</span></code>. If the molecule is <code class="docutils literal notranslate"><span class="pre">None</span></code>, you will need to use
read it in from a checkpoint. Consider adding <code class="docutils literal notranslate"><span class="pre">CHK</span></code> to the
<code class="docutils literal notranslate"><span class="pre">link0_parameters</span></code>.</p></li>
<li><p><strong>charge</strong> – Charge of the molecule. If None, charge on molecule is used.
Defaults to None. This allows the input file to be set a
charge independently from the molecule itself.
If <code class="docutils literal notranslate"><span class="pre">mol</span></code> is not a Molecule object, then you must specify a charge.</p></li>
<li><p><strong>spin_multiplicity</strong> – <p>Spin multiplicity of molecule. Defaults to None,
which means that the spin multiplicity is set to 1 if the
molecule has no unpaired electrons and to 2 if there are
unpaired electrons. If <code class="docutils literal notranslate"><span class="pre">mol</span></code> is not a Molecule object, then you</p>
<blockquote>
<div><p>must specify the multiplicity</p>
</div></blockquote>
</p></li>
<li><p><strong>title</strong> – Title for run. Defaults to formula of molecule if None.</p></li>
<li><p><strong>functional</strong> – Functional for run.</p></li>
<li><p><strong>basis_set</strong> – Basis set for run.</p></li>
<li><p><strong>route_parameters</strong> – Additional route parameters as a dict. For example,
{‘SP’:””, “SCF”:”Tight”}</p></li>
<li><p><strong>input_parameters</strong> – Additional input parameters for run as a dict. Used
for example, in PCM calculations. e.g. {“EPS”:12}</p></li>
<li><p><strong>link0_parameters</strong> – Link0 parameters as a dict. e.g. {“%mem”: “1000MW”}</p></li>
<li><p><strong>dieze_tag</strong> – # preceding the route line. E.g. “#p”</p></li>
<li><p><strong>gen_basis</strong> – allows a user-specified basis set to be used in a Gaussian
calculation. If this is not None, the attribute <code class="docutils literal notranslate"><span class="pre">basis_set</span></code> will
be set to “Gen”.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L455-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L472-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – dict.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>GaussianInput</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L360-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_file" title="Link to this definition"></a></dt>
<dd><p>Creates GaussianInput from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Gaussian input filename</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>GaussianInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L281-L358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_str" title="Link to this definition"></a></dt>
<dd><p>Creates GaussianInput from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>contents</strong> – String representing an Gaussian input file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>GaussianInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.get_cart_coords">
<span class="sig-name descname"><span class="pre">get_cart_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L378-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_cart_coords" title="Link to this definition"></a></dt>
<dd><p>Return the Cartesian coordinates of the molecule.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.get_zmatrix">
<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L374-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_zmatrix" title="Link to this definition"></a></dt>
<dd><p>Get a z-matrix representation of the molecule.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.molecule">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.molecule" title="Link to this definition"></a></dt>
<dd><p>Molecule associated with this GaussianInput.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.to_str">
<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L388-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.to_str" title="Link to this definition"></a></dt>
<dd><p>Return GaussianInput string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cart_coords</strong> (<em>bool</em>) – If True, return Cartesian coordinates instead of z-matrix.
Defaults to False.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L447-L453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.write_file" title="Link to this definition"></a></dt>
<dd><p>Write the input string into a file.</p>
<p>Option: see <cite>__str__</cite> method</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L494-L1335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Parser for Gaussian output files.</p>
<p>Note: Still in early beta.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.structures">
<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures" title="Link to this definition"></a></dt>
<dd><p>All structures from the calculation in the standard orientation. If the
symmetry is not considered, the standard orientation is not printed out
and the input orientation is used instead. Check the <cite>standard_orientation</cite>
attribute.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.structures_input_orientation">
<span class="sig-name descname"><span class="pre">structures_input_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures_input_orientation" title="Link to this definition"></a></dt>
<dd><p>All structures from the calculation in the input
orientation or the Z-matrix orientation (if an opt=z-matrix was requested).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.opt_structures">
<span class="sig-name descname"><span class="pre">opt_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.opt_structures" title="Link to this definition"></a></dt>
<dd><p>All optimized structures from the calculation in the standard
orientation, if the attribute ‘standard_orientation’ is True, otherwise in the input
or the Z-matrix orientation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.energies" title="Link to this definition"></a></dt>
<dd><p>All energies from the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.eigenvalues">
<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvalues" title="Link to this definition"></a></dt>
<dd><p>List of eigenvalues for the last geometry.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.MO_coefficients">
<span class="sig-name descname"><span class="pre">MO_coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.MO_coefficients" title="Link to this definition"></a></dt>
<dd><p>Matrix of MO coefficients for the last geometry.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.cart_forces">
<span class="sig-name descname"><span class="pre">cart_forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.cart_forces" title="Link to this definition"></a></dt>
<dd><p>All Cartesian forces from the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.frequencies">
<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.frequencies" title="Link to this definition"></a></dt>
<dd><p>A list for each freq calculation and for each mode of a dict with
{</p>
<blockquote>
<div><blockquote>
<div><p>“frequency”: freq in cm-1,
“symmetry”: symmetry tag
“r_mass”: Reduce mass,
“f_constant”: force constant,
“IR_intensity”: IR Intensity,
“mode”: normal mode</p>
</div></blockquote>
<p>}</p>
</div></blockquote>
<p>The normal mode is a 1D vector of dx, dy dz of each atom.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.hessian">
<span class="sig-name descname"><span class="pre">hessian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.hessian" title="Link to this definition"></a></dt>
<dd><p>Matrix of second derivatives of the energy with respect to cartesian
coordinates in the input orientation frame. Need #P in the route section in order to
be in the output.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.properly_terminated">
<span class="sig-name descname"><span class="pre">properly_terminated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.properly_terminated" title="Link to this definition"></a></dt>
<dd><p>True if run has properly terminated.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.is_pcm">
<span class="sig-name descname"><span class="pre">is_pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_pcm" title="Link to this definition"></a></dt>
<dd><p>True if run is a PCM run.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.is_spin">
<span class="sig-name descname"><span class="pre">is_spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_spin" title="Link to this definition"></a></dt>
<dd><p>True if it is an unrestricted run.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.stationary_type">
<span class="sig-name descname"><span class="pre">stationary_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.stationary_type" title="Link to this definition"></a></dt>
<dd><p>If it is a relaxation run, indicates whether it is a minimum
(Minimum) or a saddle point (“Saddle”).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.corrections">
<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.corrections" title="Link to this definition"></a></dt>
<dd><p>Thermochemical corrections if this run is a Freq run as a dict. Keys
are “Zero-point”, “Thermal”, “Enthalpy” and “Gibbs Free Energy”.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.functional">
<span class="sig-name descname"><span class="pre">functional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.functional" title="Link to this definition"></a></dt>
<dd><p>Functional used in the run.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.basis_set">
<span class="sig-name descname"><span class="pre">basis_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.basis_set" title="Link to this definition"></a></dt>
<dd><p>Basis set used in the run.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.route">
<span class="sig-name descname"><span class="pre">route</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.route" title="Link to this definition"></a></dt>
<dd><p>Additional route parameters as a dict. For example,
{‘SP’:””, “SCF”:”Tight”}.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.dieze_tag">
<span class="sig-name descname"><span class="pre">dieze_tag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.dieze_tag" title="Link to this definition"></a></dt>
<dd><p># preceding the route line, e.g. “#P”.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.link0">
<span class="sig-name descname"><span class="pre">link0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.link0" title="Link to this definition"></a></dt>
<dd><p>Link0 parameters as a dict. e.g. {“%mem”: “1000MW”}.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.charge">
<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.charge" title="Link to this definition"></a></dt>
<dd><p>Charge for structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.spin_multiplicity">
<span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.spin_multiplicity" title="Link to this definition"></a></dt>
<dd><p>Spin multiplicity for structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.num_basis_func">
<span class="sig-name descname"><span class="pre">num_basis_func</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.num_basis_func" title="Link to this definition"></a></dt>
<dd><p>Number of basis functions in the run.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.electrons">
<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.electrons" title="Link to this definition"></a></dt>
<dd><p>Number of alpha and beta electrons as (N alpha, N beta).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.pcm">
<span class="sig-name descname"><span class="pre">pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.pcm" title="Link to this definition"></a></dt>
<dd><p>PCM parameters and output if available.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.errors">
<span class="sig-name descname"><span class="pre">errors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.errors" title="Link to this definition"></a></dt>
<dd><p>Error if not properly terminated (list to be completed in error_defs).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.Mulliken_charges">
<span class="sig-name descname"><span class="pre">Mulliken_charges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.Mulliken_charges" title="Link to this definition"></a></dt>
<dd><p>Mulliken atomic charges.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.eigenvectors">
<span class="sig-name descname"><span class="pre">eigenvectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvectors" title="Link to this definition"></a></dt>
<dd><p>Matrix of shape (num_basis_func, num_basis_func). Each column is an
eigenvectors and contains AO coefficients of an MO.
eigenvectors[Spin] = mat(num_basis_func, num_basis_func).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.molecular_orbital">
<span class="sig-name descname"><span class="pre">molecular_orbital</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.molecular_orbital" title="Link to this definition"></a></dt>
<dd><p>MO development coefficients on AO in a more convenient array dict
for each atom and basis set label.
mo[Spin][OM j][atom i] = {AO_k: coeff, AO_k: coeff … }.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.atom_basis_labels">
<span class="sig-name descname"><span class="pre">atom_basis_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.atom_basis_labels" title="Link to this definition"></a></dt>
<dd><p>Labels of AO for each atoms. These labels are those used in the
output of molecular orbital coefficients (POP=Full) and in the molecular_orbital array
dict. atom_basis_labels[iatom] = [AO_k, AO_k, …].</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.resumes">
<span class="sig-name descname"><span class="pre">resumes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.resumes" title="Link to this definition"></a></dt>
<dd><p>List of gaussian data resume given at the end of the output file before
the quotation. The resumes are given as string.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.title">
<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.title" title="Link to this definition"></a></dt>
<dd><p>Title of the gaussian run.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.standard_orientation">
<span class="sig-name descname"><span class="pre">standard_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.standard_orientation" title="Link to this definition"></a></dt>
<dd><p>If True, the geometries stored in the structures are in the
standard orientation. Else, the geometries are in the input orientation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.bond_orders">
<span class="sig-name descname"><span class="pre">bond_orders</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.bond_orders" title="Link to this definition"></a></dt>
<dd><p>Dict of bond order values read in the output file such as:
{(0, 1): 0.8709, (1, 6): 1.234, …}.
The keys are the atom indexes and the values are the Wiberg bond indexes that are
printed using <cite>pop=NBOREAD</cite> and <cite>$nbo bndidx $end</cite>.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.to_input">
<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1275-L1335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.to_input" title="Link to this definition"></a></dt>
<dd><p>Return a GaussianInput object using the last geometry and the same
calculation parameters.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.read_scan">
<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1093-L1149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_scan" title="Link to this definition"></a></dt>
<dd><p>Read a potential energy surface from a gaussian scan calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.get_scan_plot">
<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1151-L1174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_scan_plot" title="Link to this definition"></a></dt>
<dd><p>Get a matplotlib plot of the potential energy surface</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.save_scan_plot">
<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1176-L1185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_scan_plot" title="Link to this definition"></a></dt>
<dd><p>Save a matplotlib plot of the potential energy surface to a file</p>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename of Gaussian output file.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1045-L1091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.final_energy">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_energy" title="Link to this definition"></a></dt>
<dd><p>Final energy in Gaussian output.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.final_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_structure" title="Link to this definition"></a></dt>
<dd><p>Final structure in Gaussian output.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="id0">
<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1151-L1174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd><p>Get a matplotlib plot of the potential energy surface.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>coords</strong> – internal coordinate name to use as abscissa.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.get_spectre_plot">
<span class="sig-name descname"><span class="pre">get_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1211-L1261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_spectre_plot" title="Link to this definition"></a></dt>
<dd><p>Get a matplotlib plot of the UV-visible xas. Transitions are plotted
as vertical lines and as a sum of normal functions with sigma with. The
broadening is applied in energy and the xas is plotted as a function
of the wavelength.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>sigma</strong> – Full width at half maximum in eV for normal functions.</p></li>
<li><p><strong>step</strong> – bin interval in eV</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>{“energies”: values, “lambda”: values, “xas”: values}</dt><dd><p>where values are lists of abscissa (energies, lambda) and
the sum of gaussian functions (xas).</p>
</dd>
</dl>
<p>A matplotlib plot.</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>A dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.read_excitation_energies">
<span class="sig-name descname"><span class="pre">read_excitation_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1187-L1209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_excitation_energies" title="Link to this definition"></a></dt>
<dd><p>Read a excitation energies after a TD-DFT calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>A list of tuple for each transition such as</dt><dd><p>[(energie (eV), lambda (nm), oscillatory strength), … ]</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>A list</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="id1">
<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1093-L1149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
<dd><p>Read a potential energy surface from a gaussian scan calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>{“energies”: […], “coords”: {“d1”: […], “A2”, […], … }}
“energies” are the energies of all points of the potential energy
surface. “coords” are the internal coordinates used to compute the
potential energy surface and the internal coordinates optimized,
labelled by their name as defined in the calculation.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[str, list]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="id2">
<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'scan.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1176-L1185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
<dd><p>Save matplotlib plot of the potential energy surface to a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> – Filename to write to.</p></li>
<li><p><strong>img_format</strong> – Image format to use. Defaults to EPS.</p></li>
<li><p><strong>coords</strong> – internal coordinate name to use as abcissa.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.save_spectre_plot">
<span class="sig-name descname"><span class="pre">save_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'spectre.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1263-L1273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_spectre_plot" title="Link to this definition"></a></dt>
<dd><p>Save matplotlib plot of the spectre to a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> – Filename to write to.</p></li>
<li><p><strong>img_format</strong> – Image format to use. Defaults to EPS.</p></li>
<li><p><strong>sigma</strong> – Full width at half maximum in eV for normal functions.</p></li>
<li><p><strong>step</strong> – bin interval in eV</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="id3">
<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L1275-L1335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
<dd><p>Create a new input object using by default the last geometry read in
the output file and with the same calculation parameters. Arguments
are the same as GaussianInput class.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>the gaussian input object</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.gaussian.GaussianInput" title="pymatgen.io.gaussian.GaussianInput">GaussianInput</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.gaussian.read_route_line">
<span class="sig-name descname"><span class="pre">read_route_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">route</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/gaussian.py#L39-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.read_route_line" title="Link to this definition"></a></dt>
<dd><p>read route line in gaussian input/output and return functional basis_set
and a dictionary of other route parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>route</strong> (<em>str</em>) – the route line</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>the method (HF, PBE …)
basis_set (str) : the basis set
route (dict) : dictionary of parameters</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>functional (str)</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.icet">
<span id="pymatgen-io-icet-module"></span><h2>pymatgen.io.icet module<a class="headerlink" href="#module-pymatgen.io.icet" title="Link to this heading"></a></h2>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcetSQS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_cutoffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/icet.py#L31-L328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Interface to the Icet library of SQS structure generation tools.</p>
<p><a class="reference external" href="https://icet.materialsmodeling.org">https://icet.materialsmodeling.org</a></p>
<p>Instantiate an IcetSQS interface.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – disordered structure to compute SQS</p></li>
<li><p><strong>scaling</strong> (<em>int</em>) – SQS supercell contains scaling * len(structure) sites</p></li>
<li><p><strong>instances</strong> (<em>int</em>) – number of parallel SQS jobs to run</p></li>
<li><p><strong>cluster_cutoffs</strong> (<em>dict</em>) – dict of cluster size (pairs, triplets, …) and
the size of the cluster</p></li>
</ul>
</dd>
</dl>
<dl class="simple">
<dt>Kwargs:</dt><dd><dl class="simple">
<dt>sqs_method (str or None): if a str, one of (“enumeration”, “monte_carlo”)</dt><dd><p>If None, default to “enumeration” for a supercell of < 24 sites, and
“monte carlo” otherwise.</p>
</dd>
<dt>sqs_kwargs (dict): kwargs to pass to the icet SQS generators.</dt><dd><p>See self.sqs_kwarg_names for possible options.</p>
</dd>
</dl>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.enumerate_sqs_structures">
<span class="sig-name descname"><span class="pre">enumerate_sqs_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/icet.py#L226-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.enumerate_sqs_structures" title="Link to this definition"></a></dt>
<dd><p>Generate an SQS by enumeration of all possible arrangements.</p>
<p>Adapted from icet.tools.structure_generation.generate_sqs_by_enumeration
to accommodate multiprocessing.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cluster_space</strong> (<em>ClusterSpace</em>) – ClusterSpace of the SQS search.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl>
<dt>dicts of the form: {</dt><dd><blockquote>
<div><p>“structure”: SQS structure,
“objective_function”: SQS objective function,</p>
</div></blockquote>
<p>}</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.get_icet_sqs_obj">
<span class="sig-name descname"><span class="pre">get_icet_sqs_obj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/icet.py#L205-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.get_icet_sqs_obj" title="Link to this definition"></a></dt>
<dd><p>Get the SQS objective function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>material</strong> (<em>pymatgen.Structure</em><em> | </em><em>ase.Atoms</em>) – structure to compute SQS objective function for.</p></li>
<li><p><strong>cluster_space</strong> (<em>ClusterSpace</em>) – ClusterSpace of the SQS search.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>the SQS objective function</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures">
<span class="sig-name descname"><span class="pre">monte_carlo_sqs_structures</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/icet.py#L325-L328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures" title="Link to this definition"></a></dt>
<dd><p>Run <cite>self.instances</cite> Monte Carlo SQS search with Icet.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.run">
<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.command_line.html#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/icet.py#L157-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.run" title="Link to this definition"></a></dt>
<dd><p>Run the SQS search with icet.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>pymatgen Sqs object</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.sqs_kwarg_names">
<span class="sig-name descname"><span class="pre">sqs_kwarg_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'enumeration':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'tol'),</span> <span class="pre">'monte_carlo':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'T_start',</span> <span class="pre">'T_stop',</span> <span class="pre">'n_steps',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'random_seed',</span> <span class="pre">'tol')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_kwarg_names" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.sqs_methods">
<span class="sig-name descname"><span class="pre">sqs_methods</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('enumeration',</span> <span class="pre">'monte_carlo')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_methods" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.jarvis">
<span id="pymatgen-io-jarvis-module"></span><h2>pymatgen.io.jarvis module<a class="headerlink" href="#module-pymatgen.io.jarvis" title="Link to this heading"></a></h2>
<p>This module provides conversion between the JARVIS
Atoms object and pymatgen Structure objects.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JarvisAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/jarvis.py#L16-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Adaptor serves as a bridge between JARVIS Atoms and pymatgen objects.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/jarvis.py#L19-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
<dd><p>Get JARVIS Atoms object from pymatgen structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> – pymatgen Structure</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>JARVIS Atoms object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/jarvis.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
<dd><p>Get pymatgen structure from JARVIS Atoms.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>atoms</strong> – JARVIS Atoms object</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Equivalent pymatgen Structure</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.lmto">
<span id="pymatgen-io-lmto-module"></span><h2>pymatgen.io.lmto module<a class="headerlink" href="#module-pymatgen.io.lmto" title="Link to this heading"></a></h2>
<p>Module for implementing a CTRL file object class for the Stuttgart
LMTO-ASA code. It will primarily be used to generate a pymatgen
Structure object in the pymatgen.electronic_structure.cohp.py module.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCopl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'COPL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lmto.py#L304-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Read COPL files, which contain COHP data.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.cohp_data">
<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.cohp_data" title="Link to this definition"></a></dt>
<dd><p>Contains the COHP data of the form:
{bond: {“COHP”: {Spin.up: cohps, Spin.down:cohps},</p>
<blockquote>
<div><p>“ICOHP”: {Spin.up: icohps, Spin.down: icohps},
“length”: bond length}</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.efermi" title="Link to this definition"></a></dt>
<dd><p>The Fermi energy in Ry or eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.energies" title="Link to this definition"></a></dt>
<dd><p>Sequence of energies in Ry or eV.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>True if the calculation is spin-polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> – filename of the COPL file. Defaults to “COPL”.</p></li>
<li><p><strong>to_eV</strong> – LMTO-ASA gives energies in Ry. To convert energies into
eV, set to True. Defaults to False for energies in Ry.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCtrl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LMASA-47'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lmto.py#L35-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Parse CTRL files from the Stuttgart LMTO-ASA code.
Currently, only HEADER, VERS and the structure can be used.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – pymatgen object.</p></li>
<li><p><strong>header</strong> (<em>str</em>) – The header for the CTRL file. Defaults to None.</p></li>
<li><p><strong>version</strong> (<em>str</em>) – The LMTO version that is used for the VERS category.
Defaults to version (4.7).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lmto.py#L93-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get the CTRL as a dictionary. “SITE” and “CLASS” are of
the form {‘CATEGORY’: {‘TOKEN’: value}}, the rest is of the
form ‘TOKEN’/’CATEGORY’: value. It gets the conventional standard
structure because primitive cells use the conventional
a-lattice parameter as the scaling factor and not the a-lattice
parameter of the primitive cell.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lmto.py#L251-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_dict" title="Link to this definition"></a></dt>
<dd><p>Creates a CTRL file object from a dictionary. The dictionary
must contain the items “ALAT”, PLAT” and “SITE”.</p>
<dl class="simple">
<dt>Valid dictionary items are:</dt><dd><p>ALAT: the a-lattice parameter
PLAT: (3x3) array for the lattice vectors
SITE: list of dictionaries: {‘ATOM’: class label, ‘POS’: (3x1) array of fractional coordinates}
CLASS (optional): list of unique atom labels as str
SPCGRP (optional): space group symbol (str) or number (int)
HEADER (optional): HEADER text as a str
VERS (optional): LMTO version as a str</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – The CTRL file as a dictionary.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>An LMTOCtrl object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lmto.py#L145-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_file" title="Link to this definition"></a></dt>
<dd><p>Creates a CTRL file object from an existing file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – The name of the CTRL file. Defaults to ‘CTRL’.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>An LMTOCtrl object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lmto.py#L160-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_str" title="Link to this definition"></a></dt>
<dd><p>Creates a CTRL file object from a string. This will mostly be
used to read an LMTOCtrl object from a CTRL file. Empty spheres
are ignored.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> (<em>str</em>) – String representation of the CTRL file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>An LMTOCtrl object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.get_str">
<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lmto.py#L65-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.get_str" title="Link to this definition"></a></dt>
<dd><p>Generate the string representation of the CTRL file. This is
the minimal CTRL file necessary to execute lmhart.run.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lmto.py#L138-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.write_file" title="Link to this definition"></a></dt>
<dd><p>Write a CTRL file with structure, HEADER, and VERS that can be
used as input for lmhart.run.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.multiwfn">
<span id="pymatgen-io-multiwfn-module"></span><h2>pymatgen.io.multiwfn module<a class="headerlink" href="#module-pymatgen.io.multiwfn" title="Link to this heading"></a></h2>
<p>This module implements input/output processing from Multiwfn.</p>
<p>Currently, the focus of this module is on processing Quantum Theory of Atoms in Molecules (QTAIM) outputs from
Multiwfn. Additional features may be added over time as needed/desired.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.multiwfn.add_atoms">
<span class="sig-name descname"><span class="pre">add_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">organized_cps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_atom_criterion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'qtaim'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'distance'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'combined'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'combined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_ring_cage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_margin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/multiwfn.py#L324-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.add_atoms" title="Link to this definition"></a></dt>
<dd><p>Modify bond, ring, and cage CPs to include information about surrounding critical points. Bonds will include
information about the atoms that make up the bond. Rings will include the names of neighboring bonds and the
indices of the atoms involved, and cages will include information on neighboring rings, bonds, and the atoms
involved.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – structure corresponding to this Multiwfn calculation</p></li>
<li><p><strong>organized_cps</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Dict</em><em>[</em><em>Any</em><em>, </em><em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em><em>]</em><em>]</em>) – Keys are CP categories (“atom”, “bond”, “ring”, and
“cage”). Values are themselves dictionaries, where the keys are CP names (or atom indices) and the values
are CP descriptors</p></li>
<li><p><strong>bond_atom_criterion</strong> (<em>Literal</em><em>[</em><em>"qtaim"</em><em>, </em><em>"distance"</em><em>, </em><em>"combined"</em><em>]</em>) – If this is “qtaim”, the inherent bonding
definition obtained from QTAIM/Multiwfn will be used to link bond CPs to atoms involved in those bonds. If
it is “distance”, a distance-based metric will be used instead, where the atoms closest to the bond CP will
be assumed to be bonded. If this is “combined”, then the QTAIM/Multiwfn definition will be used where
available, and a distance metric will be used for all bond CPs lacking a definition from QTAIM/Multiwfn.
NOTE: to use “qtaim” or “combined” as <cite>bond_atom_criterion</cite>, you must have used <cite>map_atoms_cps</cite> to link atom
numbers from Multiwfn to atom indices in <cite>molecule</cite>.</p></li>
<li><p><strong>dist_threshold_bond</strong> (<em>float</em>) – If the nearest atoms to a bond CP are further from the bond CP than this threshold
(default 1.0 Angstrom), then a warning will be raised.</p></li>
<li><p><strong>dist_threshold_ring_cage</strong> (<em>float</em>) – If the nearest bond CPs to a ring CP or the nearest ring CPs to a cage CP are
further than this threshold (default 3.0 Angstrom), then a warning will be raised.</p></li>
<li><p><strong>distance_margin</strong> (<em>float</em>) – Rings must be made up of at least three bonds, and cages must be made up of at least
three rings. We therefore define rings by the three closest bond CPs and cages by the three closest ring
CPs. We associate additional bond/ring CPs with ring/cage CPs if they are no further than the third-closest
bond/ring CP, plus this margin. Default is 0.5 Angstrom</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>CP dict with additional information added.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>modified_organized_cps (Dict[str, Dict[str, Dict[str, Any]]])</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.multiwfn.extract_info_from_cp_text">
<span class="sig-name descname"><span class="pre">extract_info_from_cp_text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines_split</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bond'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ring'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cage'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conditionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/multiwfn.py#L58-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.extract_info_from_cp_text" title="Link to this definition"></a></dt>
<dd><p>Extract specific information from a Multiwfn QTAIM output.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>lines_split</strong> (<em>List</em><em>[</em><em>List</em><em>[</em><em>str</em><em>]</em><em>]</em>) – List of lines from a (pre-processed) CP file, containing only information
regarding one critical point, split by whitespace</p></li>
<li><p><strong>cp_type</strong> – Type of critical point. Currently, can be “atom”, “bond”, “ring”, or “cage”</p></li>
<li><p><strong>conditionals</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>List</em><em>[</em><em>str</em><em>]</em><em>]</em>) – Parameters to extract with strings to search for to see if the
data is present</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dictionary of critical point information</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>cp_dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.multiwfn.get_qtaim_descs">
<span class="sig-name descname"><span class="pre">get_qtaim_descs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/multiwfn.py#L168-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.get_qtaim_descs" title="Link to this definition"></a></dt>
<dd><p>Parse CPprop file from multiwfn by parsing each individual critical-point section.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>file</strong> (<em>PathLike</em>) – path to CPprop file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Output dictionary of QTAIM descriptors</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>descriptors (Dict[str, Dict[str, Any]])</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.multiwfn.map_atoms_cps">
<span class="sig-name descname"><span class="pre">map_atoms_cps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_cp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/multiwfn.py#L283-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.map_atoms_cps" title="Link to this definition"></a></dt>
<dd><p>Connect atom CPs to atoms by their positions.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – structure corresponding to this Multiwfn calculation</p></li>
<li><p><strong>atom_cp_dict</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em><em>]</em>) – Dictionary where keys are critical point names and values are
descriptors, including element symbol and position</p></li>
<li><p><strong>max_distance</strong> (<em>float</em>) – Maximum distance (in Angstrom) that a critical point can be away from an atom center
and be associated with that atom. Default is 0.5 Angstrom</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Dictionary mapping atomic indices to atom critical point</dt><dd><p>descriptors</p>
</dd>
</dl>
<p>missing_atoms (List[int]): list of dft atoms that do not have a cp found in qtaim</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>index_to_cp_desc (Dict[int, Dict[str, Any]])</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.multiwfn.match_atom_cp">
<span class="sig-name descname"><span class="pre">match_atom_cp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_cp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/multiwfn.py#L243-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.match_atom_cp" title="Link to this definition"></a></dt>
<dd><p>From a dictionary with an atom’s position and element symbol, find the corresponding cp in the atom CP dictionary</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – structure corresponding to this Multiwfn calculation</p></li>
<li><p><strong>index</strong> (<em>int</em>) – index of the atom to be matched</p></li>
<li><p><strong>atom_cp_dict</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em><em>]</em>) – Dictionary where keys are critical point names and values are
descriptors, including element symbol and position</p></li>
<li><p><strong>max_distance</strong> (<em>float</em>) – Maximum distance (in Angstrom) that a critical point can be away from an atom center
and be associated with that atom. Default is 0.5 Angstrom</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Key of atom_cp_dict; the name of the atom critical point corresponding to this atom. If</dt><dd><p>no match is found, this will be None</p>
</dd>
</dl>
<p>cp_dict (Dict): Dictionary of CP descriptors matching this atom</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>cp_name (str | None)</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.multiwfn.parse_cp">
<span class="sig-name descname"><span class="pre">parse_cp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/multiwfn.py#L135-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.parse_cp" title="Link to this definition"></a></dt>
<dd><p>Parse information from a single QTAIM critical point.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>lines</strong> (<em>List</em><em>[</em><em>str</em><em>]</em>) – list of lines from a (preparsed) CP file, containing only information regarding one
critical point</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dictionary of critical point information</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>cp_dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.multiwfn.process_multiwfn_qtaim">
<span class="sig-name descname"><span class="pre">process_multiwfn_qtaim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_atom_criterion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'qtaim'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'distance'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'distance'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_ring_cage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_margin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/multiwfn.py#L508-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.process_multiwfn_qtaim" title="Link to this definition"></a></dt>
<dd><p>Process quantum theory of atoms in molecules (QTAIM) outputs from Multiwfn.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – structure corresponding to this Multiwfn calculation</p></li>
<li><p><strong>file</strong> (<em>PathLike</em>) – path to CPprop file containing QTAIM information</p></li>
<li><p><strong>bond_atom_criterion</strong> (<em>Literal</em><em>[</em><em>"qtaim"</em><em>, </em><em>"distance"</em><em>]</em>) – If “qtaim”, the inherent bonding definition obtained from
QTAIM/Multiwfn will be used to link bond CPs to atoms involved in those bonds; if “distance”, a
distance-based metric will be used instead, where the atoms closest to the bond CP will be assumed to be
bonded.</p></li>
<li><p><strong>max_distance</strong> (<em>float</em>) – Maximum distance (in Angstrom) that an atom critical point can be away from an atom
center and be associated with that atom. Default is 0.5 Angstrom</p></li>
<li><p><strong>dist_threshold_bond</strong> (<em>float</em>) – If the nearest atoms to a bond CP are further from the bond CP than this threshold
(default 1.0 Angstrom), then a warning will be raised.</p></li>
<li><p><strong>dist_threshold_ring_cage</strong> (<em>float</em>) – If the nearest bond CPs to a ring CP or the nearest ring CPs to a cage CP are
further than this threshold (default 3.0 Angstrom), then a warning will be raised.</p></li>
<li><p><strong>distance_margin</strong> (<em>float</em>) – Rings must be made up of at least three bonds, and cages must be made up of at least
three rings. We therefore define rings by the three closest bond CPs and cages by the three closest ring
CPs. We associate additional bond/ring CPs with ring/cage CPs if they are no further than the third-closest
bond/ring CP, plus this margin. Default is 0.5 Angstrom</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>QTAIM descriptors, organized by type (“atom”, “bond”,</dt><dd><p>”ring”, “cage”), with additional metadata added to bond, ring, and cage CPs</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>with_atoms (Dict[str, Dict[str, Dict[str, Any]]])</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.multiwfn.separate_cps_by_type">
<span class="sig-name descname"><span class="pre">separate_cps_by_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qtaim_descs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/multiwfn.py#L209-L240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.separate_cps_by_type" title="Link to this definition"></a></dt>
<dd><p>Separates QTAIM descriptors by type (atom, bond, ring, or cage)</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>qtaim_descs</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em><em>]</em>) – Dictionary where keys are CP names and values are dictionaries of
descriptors obtained from <cite>get_qtaim_descs</cite> and <cite>parse_cp</cite></p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Dictionary of organized QTAIM critical points and their</dt><dd><p>descriptors. Keys are “atom”, “bond”, “ring”, and “cage”, and values are dicts
{<CP name>: <QTAIM descriptors>}</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>organized_descs (Dict[str, Dict[str, Dict[str, Any]]])</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.nwchem">
<span id="pymatgen-io-nwchem-module"></span><h2>pymatgen.io.nwchem module<a class="headerlink" href="#module-pymatgen.io.nwchem" title="Link to this heading"></a></h2>
<p>This module implements input and output processing from Nwchem.</p>
<p>2015/09/21 - Xin Chen (<a class="reference external" href="mailto:chenxin13%40mails.tsinghua.edu.cn">chenxin13<span>@</span>mails<span>.</span>tsinghua<span>.</span>edu<span>.</span>cn</a>):</p>
<blockquote>
<div><p>NwOutput will read new kinds of data:</p>
<blockquote>
<div><ol class="arabic simple">
<li><p>normal hessian matrix. [“hessian”]</p></li>
<li><p>projected hessian matrix. [“projected_hessian”]</p></li>
<li><p>normal frequencies. [“normal_frequencies”]</p></li>
</ol>
</div></blockquote>
<p>For backward compatibility, the key for accessing the projected frequencies
is still ‘frequencies’.</p>
</div></blockquote>
<dl>
<dt>2015/10/12 - Xin Chen</dt><dd><p>NwOutput will read new kinds of data:</p>
<blockquote>
<div><ol class="arabic simple">
<li><p>forces. [“forces”]</p></li>
</ol>
</div></blockquote>
</dd>
</dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tasks</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('units',</span> <span class="pre">'angstroms')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">memory_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L333-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>An object representing a Nwchem input file, which is essentially a list
of tasks on a particular molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol</strong> – Input molecule. If molecule is a single string, it is used as a
direct input to the geometry section of the Gaussian input
file.</p></li>
<li><p><strong>tasks</strong> – List of NwTasks.</p></li>
<li><p><strong>directives</strong> – List of root level directives as tuple. e.g.
[(“start”, “water”), (“print”, “high”)]</p></li>
<li><p><strong>geometry_options</strong> – Additional list of options to be supplied to the
geometry. e.g. [“units”, “angstroms”, “noautoz”]. Defaults to
(“units”, “angstroms”).</p></li>
<li><p><strong>symmetry_options</strong> – Addition list of option to be supplied to the
symmetry. E.g. [“c1”] to turn off the symmetry</p></li>
<li><p><strong>memory_options</strong> – Memory controlling options. str.
E.g “total 1000 mb stack 400 mb”.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L400-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L411-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>NwInput</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L525-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_file" title="Link to this definition"></a></dt>
<dd><p>Read an NwInput from a file. Currently tested to work with
files generated from this class itself.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to parse.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>NwInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L429-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_str" title="Link to this definition"></a></dt>
<dd><p>Read an NwInput from a string. Currently tested to work with
files generated from this class itself.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string_input</strong> – string_input to parse.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>NwInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.molecule">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.molecule" title="Link to this definition"></a></dt>
<dd><p>Molecule associated with this GaussianInput.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L392-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.write_file" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInputError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L541-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInputError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Error class for NwInput.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L545-L933"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A Nwchem output file parser. Very basic for now - supports only dft and
only parses energies and geometries. Please note that Nwchem typically
outputs energies in either au or kJ/mol. All energies are converted to
eV in the parser.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to read.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput.get_excitation_spectrum">
<span class="sig-name descname"><span class="pre">get_excitation_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L616-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.get_excitation_spectrum" title="Link to this definition"></a></dt>
<dd><p>Generate an excitation spectra from the singlet roots of TDDFT calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>width</strong> (<em>float</em>) – Width for Gaussian smearing.</p></li>
<li><p><strong>npoints</strong> (<em>int</em>) – Number of energy points. More points => smoother
curve.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>can be plotted using pymatgen.vis.plotters.SpectrumPlotter.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.excitation.ExcitationSpectrum" title="pymatgen.analysis.excitation.ExcitationSpectrum">ExcitationSpectrum</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput.parse_tddft">
<span class="sig-name descname"><span class="pre">parse_tddft</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L572-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.parse_tddft" title="Link to this definition"></a></dt>
<dd><p>Parses TDDFT roots. Adapted from nw_spectrum.py script.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>A dict of the form {“singlet”: [dict, …], “triplet”: [dict, …]} where</dt><dd><p>each sub-dict is of the form {“energy”: float, “osc_strength”: float}.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[str, list]</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'dft'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L48-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Base task for Nwchem.</p>
<p>Very flexible arguments to support many types of potential setups.
Users should use more friendly static methods unless they need the
flexibility.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>charge</strong> – Charge of the molecule. If None, charge on molecule is
used. Defaults to None. This allows the input file to be set a
charge independently from the molecule itself.</p></li>
<li><p><strong>spin_multiplicity</strong> – Spin multiplicity of molecule. Defaults to None,
which means that the spin multiplicity is set to 1 if the
molecule has no unpaired electrons and to 2 if there are
unpaired electrons.</p></li>
<li><p><strong>basis_set</strong> – The basis set used for the task as a dict. e.g.
{“C”: “6-311++G**”, “H”: “6-31++G**”}.</p></li>
<li><p><strong>basis_set_option</strong> – cartesian (default) | spherical,</p></li>
<li><p><strong>title</strong> – Title for the task. Defaults to None, which means a title
based on the theory and operation of the task is
autogenerated.</p></li>
<li><p><strong>theory</strong> – The theory used for the task. Defaults to “dft”.</p></li>
<li><p><strong>operation</strong> – The operation for the task. Defaults to “optimize”.</p></li>
<li><p><strong>theory_directives</strong> – A dict of theory directives. For example,
if you are running dft calculations, you may specify the
exchange correlation functional using {“xc”: “b3lyp”}.</p></li>
<li><p><strong>alternate_directives</strong> – A dict of alternate directives. For
example, to perform cosmo calculations and dielectric
constant of 78, you’d supply {‘cosmo’: {“dielectric”: 78}}.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L193-L207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.dft_task">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dft_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'b3lyp'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L303-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.dft_task" title="Link to this definition"></a></dt>
<dd><p>A class method for quickly creating DFT tasks with optional
cosmo parameter .</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol</strong> – Input molecule</p></li>
<li><p><strong>xc</strong> – Exchange correlation to use.</p></li>
<li><p><strong>kwargs</strong> – Any of the other kwargs supported by NwTask. Note the
theory is always “dft” for a dft task.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.esp_task">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">esp_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L319-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.esp_task" title="Link to this definition"></a></dt>
<dd><p>A class method for quickly creating ESP tasks with RESP
charge fitting.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol</strong> – Input molecule</p></li>
<li><p><strong>kwargs</strong> – Any of the other kwargs supported by NwTask. Note the
theory is always “dft” for a dft task.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L209-L228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>NwTask</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.from_molecule">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31g'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/nwchem.py#L230-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_molecule" title="Link to this definition"></a></dt>
<dd><p>Very flexible arguments to support many types of potential setups.
Users should use more friendly static methods unless they need the
flexibility.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol</strong> – Input molecule</p></li>
<li><p><strong>charge</strong> – Charge of the molecule. If None, charge on molecule is
used. Defaults to None. This allows the input file to be set a
charge independently from the molecule itself.</p></li>
<li><p><strong>spin_multiplicity</strong> – Spin multiplicity of molecule. Defaults to None,
which means that the spin multiplicity is set to 1 if the
molecule has no unpaired electrons and to 2 if there are
unpaired electrons.</p></li>
<li><p><strong>basis_set</strong> – The basis set to be used as string or a dict. e.g.
{“C”: “6-311++G**”, “H”: “6-31++G**”} or “6-31G”. If string,
same basis set is used for all elements.</p></li>
<li><p><strong>basis_set_option</strong> – cartesian (default) | spherical,</p></li>
<li><p><strong>title</strong> – Title for the task. Defaults to None, which means a title
based on the theory and operation of the task is
autogenerated.</p></li>
<li><p><strong>theory</strong> – The theory used for the task. Defaults to “dft”.</p></li>
<li><p><strong>operation</strong> – The operation for the task. Defaults to “optimize”.</p></li>
<li><p><strong>theory_directives</strong> – A dict of theory directives. For example,
if you are running dft calculations, you may specify the
exchange correlation functional using {“xc”: “b3lyp”}.</p></li>
<li><p><strong>alternate_directives</strong> – A dict of alternate directives. For
example, to perform cosmo calculations with DFT, you’d supply
{‘cosmo’: “cosmo”}.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.operations">
<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'':</span> <span class="pre">'dummy',</span> <span class="pre">'dynamics':</span> <span class="pre">'Perform</span> <span class="pre">classical</span> <span class="pre">molecular</span> <span class="pre">dynamics.',</span> <span class="pre">'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'gradient':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">derivative</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">with</span> <span class="pre">respect</span> <span class="pre">to</span> <span class="pre">nuclear</span> <span class="pre">coordinates.',</span> <span class="pre">'hessian':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.',</span> <span class="pre">'property':</span> <span class="pre">'Calculate</span> <span class="pre">the</span> <span class="pre">properties</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">wave</span> <span class="pre">function.',</span> <span class="pre">'saddle':</span> <span class="pre">'Conduct</span> <span class="pre">a</span> <span class="pre">search</span> <span class="pre">for</span> <span class="pre">a</span> <span class="pre">transition</span> <span class="pre">state</span> <span class="pre">(or</span> <span class="pre">saddle</span> <span class="pre">point).',</span> <span class="pre">'thermodynamics':</span> <span class="pre">'Perform</span> <span class="pre">multi-configuration</span> <span class="pre">thermodynamic</span> <span class="pre">integration</span> <span class="pre">using</span> <span class="pre">classical</span> <span class="pre">MD.',</span> <span class="pre">'vscf':</span> <span class="pre">'Compute</span> <span class="pre">anharmonic</span> <span class="pre">contributions</span> <span class="pre">to</span> <span class="pre">the</span> <span class="pre">vibrational</span> <span class="pre">modes.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.operations" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.theories">
<span class="sig-name descname"><span class="pre">theories</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'band':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'ccsd':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">single</span> <span class="pre">and</span> <span class="pre">double</span> <span class="pre">excitations',</span> <span class="pre">'ccsd(t)':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">linearized</span> <span class="pre">triples</span> <span class="pre">approximation',</span> <span class="pre">'ccsd+t(ccsd)':</span> <span class="pre">'Fourth</span> <span class="pre">order</span> <span class="pre">triples</span> <span class="pre">contribution',</span> <span class="pre">'dft':</span> <span class="pre">'DFT',</span> <span class="pre">'direct_mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">full-direct</span> <span class="pre">algorithm',</span> <span class="pre">'esp':</span> <span class="pre">'ESP',</span> <span class="pre">'g3gn':</span> <span class="pre">'some</span> <span class="pre">description',</span> <span class="pre">'mcscf':</span> <span class="pre">'Multiconfiguration</span> <span class="pre">SCF',</span> <span class="pre">'md':</span> <span class="pre">'Classical</span> <span class="pre">molecular</span> <span class="pre">dynamics</span> <span class="pre">simulation',</span> <span class="pre">'mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">semi-direct</span> <span class="pre">algorithm',</span> <span class="pre">'pspw':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">molecules</span> <span class="pre">and</span> <span class="pre">insulating</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'rimp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">RI</span> <span class="pre">approximation',</span> <span class="pre">'scf':</span> <span class="pre">'Hartree-Fock',</span> <span class="pre">'selci':</span> <span class="pre">'Selected</span> <span class="pre">CI</span> <span class="pre">with</span> <span class="pre">perturbation</span> <span class="pre">correction',</span> <span class="pre">'sodft':</span> <span class="pre">'Spin-Orbit</span> <span class="pre">DFT',</span> <span class="pre">'tce':</span> <span class="pre">'Tensor</span> <span class="pre">Contraction</span> <span class="pre">Engine',</span> <span class="pre">'tddft':</span> <span class="pre">'Time</span> <span class="pre">Dependent</span> <span class="pre">DFT'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.theories" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.openff">
<span id="pymatgen-io-openff-module"></span><h2>pymatgen.io.openff module<a class="headerlink" href="#module-pymatgen.io.openff" title="Link to this heading"></a></h2>
<p>Utility functions for classical MD subpackage.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.openff.add_conformer">
<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tk.Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/openff.py#L182-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
<dd><p>Add conformers to an OpenFF Molecule based on the provided geometry.</p>
<p>If a geometry is provided, infers an OpenFF Molecule from it,
finds an atom mapping between the inferred molecule and the
input molecule, and adds the conformer coordinates to the input
molecule. If no geometry is provided, generates a single conformer.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>openff_mol</strong> (<em>tk.Molecule</em>) – The OpenFF Molecule to add conformers to.</p></li>
<li><p><strong>geometry</strong> (<em>Union</em><em>[</em><em>pymatgen.core.Molecule</em><em>, </em><em>None</em><em>]</em>) – The geometry to use for adding
conformers.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>A tuple containing the updated OpenFF</dt><dd><p>Molecule with added conformers and a dictionary representing the atom
mapping.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Tuple[tk.Molecule, Dict[int, int]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.openff.assign_partial_charges">
<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/openff.py#L219-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
<dd><p>Assign partial charges to an OpenFF Molecule.</p>
<p>If partial charges are provided, assigns them to the molecule
based on the atom mapping. If the molecule has only one atom,
assigns the total charge as the partial charge. Otherwise,
assigns partial charges using the specified charge method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>openff_mol</strong> (<em>tk.Molecule</em>) – The OpenFF Molecule to assign partial charges to.</p></li>
<li><p><strong>atom_map</strong> (<em>Dict</em><em>[</em><em>int</em><em>, </em><em>int</em><em>]</em>) – A dictionary representing the atom mapping.</p></li>
<li><p><strong>charge_method</strong> (<em>str</em>) – The charge method to use if partial charges are
not provided.</p></li>
<li><p><strong>partial_charges</strong> (<em>Union</em><em>[</em><em>None</em><em>, </em><em>List</em><em>[</em><em>float</em><em>]</em><em>]</em>) – A list of partial charges to
assign or None to use the charge method.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The OpenFF Molecule with assigned partial charges.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tk.Molecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.openff.create_openff_mol">
<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/openff.py#L257-L308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
<dd><p>Create an OpenFF Molecule from a SMILES string and optional geometry.</p>
<p>Constructs an OpenFF Molecule from the provided SMILES
string, adds conformers based on the provided geometry (if
any), assigns partial charges using the specified method
or provided partial charges, and applies charge scaling.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>smile</strong> (<em>str</em>) – The SMILES string of the molecule.</p></li>
<li><p><strong>geometry</strong> (<em>Union</em><em>[</em><em>pymatgen.core.Molecule</em><em>, </em><em>str</em><em>, </em><em>Path</em><em>, </em><em>None</em><em>]</em><em>, </em><em>optional</em>) – The
geometry to use for adding conformers. Can be a Pymatgen Molecule,
file path, or None.</p></li>
<li><p><strong>charge_scaling</strong> (<em>float</em><em>, </em><em>optional</em>) – The scaling factor for partial charges.
Default is 1.</p></li>
<li><p><strong>partial_charges</strong> (<em>Union</em><em>[</em><em>List</em><em>[</em><em>float</em><em>]</em><em>, </em><em>None</em><em>]</em><em>, </em><em>optional</em>) – A list of partial
charges to assign, or None to use the charge method.</p></li>
<li><p><strong>backup_charge_method</strong> (<em>str</em><em>, </em><em>optional</em>) – The backup charge method to use if
partial charges are not provided. Default is “am1bcc”.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The created OpenFF Molecule.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tk.Molecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.openff.get_atom_map">
<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/openff.py#L124-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
<dd><p>Compute an atom mapping between two OpenFF Molecules.</p>
<p>Attempts to find an isomorphism between the molecules, considering various matching
criteria such as formal charges, stereochemistry, and bond orders. Returns the atom
mapping if an isomorphism is found, otherwise returns an empty mapping.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>inferred_mol</strong> (<em>tk.Molecule</em>) – The first OpenFF Molecule.</p></li>
<li><p><strong>openff_mol</strong> (<em>tk.Molecule</em>) – The second OpenFF Molecule.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>A tuple containing a boolean indicating if an</dt><dd><p>isomorphism was found and a dictionary representing the atom mapping.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Tuple[bool, Dict[int, int]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.openff.infer_openff_mol">
<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/openff.py#L162-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
<dd><p>Infer an OpenFF Molecule from a Pymatgen Molecule.</p>
<p>Constructs a MoleculeGraph from the Pymatgen Molecule using the OpenBabelNN local
environment strategy and extends metal edges. Converts the resulting MoleculeGraph
to an OpenFF Molecule using mol_graph_to_openff_mol.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mol_geometry</strong> (<em>pymatgen.core.Molecule</em>) – The Pymatgen Molecule to infer from.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The inferred OpenFF Molecule.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tk.Molecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_from_openff_mol">
<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/openff.py#L79-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
<dd><p>This is designed to closely mirror the graph structure generated by tk.Molecule.to_networkx.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>molecule</strong> (<em>tk.Molecule</em>) – The OpenFF Molecule to convert.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The converted MoleculeGraph.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph">MoleculeGraph</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_to_openff_mol">
<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/openff.py#L28-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
<dd><p>Convert a Pymatgen MoleculeGraph to an OpenFF Molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mol_graph</strong> (<a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><em>MoleculeGraph</em></a>) – The Pymatgen MoleculeGraph to be converted.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The converted OpenFF Molecule.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tk.Molecule</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.optimade">
<span id="pymatgen-io-optimade-module"></span><h2>pymatgen.io.optimade module<a class="headerlink" href="#module-pymatgen.io.optimade" title="Link to this heading"></a></h2>
<p>This module provides conversion between structure entries following the
OPTIMADE (<a class="reference external" href="https://optimade.org">https://optimade.org</a>) standard and pymatgen Structure objects.</p>
<p>The code is adapted from the <cite>optimade.adapters.structures.pymatgen</cite> module in
optimade-python-tools (<a class="reference external" href="https://github.com/Materials-Consortia/optimade-python-tools">https://github.com/Materials-Consortia/optimade-python-tools</a>),
and aims to work without requiring the explicit installation of the <cite>optimade-python-tools</cite>.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.optimade.OptimadeStructureAdapter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeStructureAdapter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/optimade.py#L106-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Adapter serves as a bridge between OPTIMADE structures and pymatgen objects.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.optimade.OptimadeStructureAdapter.get_optimade_structure">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_optimade_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/optimade.py#L109-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter.get_optimade_structure" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary in the OPTIMADE Structure format from a pymatgen structure or molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – pymatgen Structure</p></li>
<li><p><strong>**kwargs</strong> – passed to the ASE Atoms constructor</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A dictionary serialization of the structure in the OPTIMADE format.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.optimade.OptimadeStructureAdapter.get_structure">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">resource</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/optimade.py#L152-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter.get_structure" title="Link to this definition"></a></dt>
<dd><p>Get pymatgen structure from an OPTIMADE structure resource.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>resource</strong> – OPTIMADE structure resource as a dictionary, JSON string, or the
corresponding attributes dictionary (i.e., <cite>resource[“attributes”]</cite>).</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Equivalent pymatgen Structure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.packmol">
<span id="pymatgen-io-packmol-module"></span><h2>pymatgen.io.packmol module<a class="headerlink" href="#module-pymatgen.io.packmol" title="Link to this heading"></a></h2>
<p>This module provides a pymatgen I/O interface to PACKMOL.</p>
<ul class="simple">
<li><p>PackmolSet provides a “run” method to run PACKMOL locally.</p></li>
<li><p>PackmolBoxGen provides “get_input_set” for packing molecules into a box,</p></li>
</ul>
<p>which returns a PackmolSet object.</p>
<p>For the run() method to work, you need to install the PACKMOL package.
See <a class="reference external" href="https://m3g.iqm.unicamp.br/packmol">https://m3g.iqm.unicamp.br/packmol</a> for download and setup instructions.
After installation, you may need to add the path of the PACKMOL
executable to the PATH environment variable.</p>
<p>Note that PACKMOL versions prior to 20.3.0 do not support paths with spaces.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolBoxGen">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolBoxGen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol_out.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdoutfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.stdout'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/packmol.py#L98-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
<p>Generator for a Packmol InputSet that packs one or more molecules into a rectangular
simulation box.</p>
<p>Instantiate a PackmolBoxGen class. The init method defines simulations parameters
like filenames, random seed, tolerance, etc.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>tolerance</strong> (<em>float</em>) – Tolerance for packmol, in Å.</p></li>
<li><p><strong>seed</strong> (<em>int</em>) – Random seed for packmol. Use 1 (default) for deterministic
output, or -1 to generate a new random seed from the current time.</p></li>
<li><p><strong>inputfile</strong> (<em>PathLike</em>) – Path to the input file. Default to “packmol.inp”.</p></li>
<li><p><strong>outputfile</strong> (<em>PathLike</em>) – Path to the output file. Default to “packmol_out.xyz”.</p></li>
<li><p><strong>stdoutfile</strong> (<em>PathLike</em>) – Path to the file where stdout will be recorded. Default to “packmol.stdout”.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolBoxGen.get_input_set">
<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet" title="pymatgen.io.packmol.PackmolSet"><span class="pre">PackmolSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/packmol.py#L132-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen.get_input_set" title="Link to this definition"></a></dt>
<dd><p>Generate a Packmol InputSet for a set of molecules.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecules</strong> (<em>list</em><em>[</em><em>dict</em><em>]</em>) – <p>Information about molecules to pack
into the box. Each dict requires three keys:</p>
<blockquote>
<div><ol class="arabic simple">
<li><p>”name” - the structure name.</p></li>
<li><p>”number” - the number of that molecule to pack into the box.</p></li>
<li><dl class="simple">
<dt>”coords” - Coordinates in the form of either a Molecule</dt><dd><p>object or a path to a file.</p>
</dd>
</dl>
</li>
</ol>
</div></blockquote>
<p class="rubric">Example</p>
<dl class="simple">
<dt>{</dt><dd><p>“name”: “water”,
“number”: 500,
“coords”: “/path/to/input/file.xyz”,</p>
</dd>
</dl>
<p>}</p>
</p></li>
<li><p><strong>box</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Box dimensions xlo, ylo, zlo, xhi, yhi, zhi, in Å. If set to None
(default), pymatgen will estimate the required box size based on the volumes of
the provided molecules.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PackmolSet</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/packmol.py#L39-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
<p>InputSet for the PACKMOL software. This class defines several attributes related to.</p>
<p>Instantiate an InputSet.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>inputs</strong> – The core mapping of filename: file contents that defines the InputSet data.
This should be a dict where keys are filenames and values are InputFile objects
or strings representing the entire contents of the file. If a value is not an
InputFile object nor a str, but has a __str__ method, this str representation
of the object will be written to the corresponding file. This mapping will
become the .inputs attribute of the InputSet.</p></li>
<li><p><strong>**kwargs</strong> – Any kwargs passed will be set as class attributes e.g.
InputSet(inputs={}, foo=’bar’) will make InputSet.foo == ‘bar’.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet.from_directory">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/packmol.py#L87-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.from_directory" title="Link to this definition"></a></dt>
<dd><p>Construct an InputSet from a directory of one or more files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>directory</strong> (<em>PathLike</em>) – Directory to read input files from.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet.run">
<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">30</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/packmol.py#L42-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.run" title="Link to this definition"></a></dt>
<dd><p>Run PACKMOL and write out the packed structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>path</strong> (<em>PathLike</em>) – The path in which packmol input files are located.</p></li>
<li><p><strong>timeout</strong> (<em>float</em>) – Timeout in seconds.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>ValueError</strong> – if packmol does not succeed in packing the box.</p></li>
<li><p><strong>TimeoutExpiredError</strong> – if packmol does not finish within the timeout.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.phonopy">
<span id="pymatgen-io-phonopy-module"></span><h2>pymatgen.io.phonopy module<a class="headerlink" href="#module-pymatgen.io.phonopy" title="Link to this heading"></a></h2>
<p>Module for interfacing with phonopy, see <a class="reference external" href="https://atztogo.github.io/phonopy/">https://atztogo.github.io/phonopy/</a>.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.eigvec_to_eigdispl">
<span class="sig-name descname"><span class="pre">eigvec_to_eigdispl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eig_vec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L85-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.eigvec_to_eigdispl" title="Link to this definition"></a></dt>
<dd><p>Converts a single eigenvector to an eigendisplacement in the primitive cell
according to the formula:</p>
<blockquote>
<div><p>exp(2*pi*i*(frac_coords dot q) / sqrt(mass) * v</p>
</div></blockquote>
<p>Compared to the modulation option in phonopy, here all the additional
multiplicative and phase factors are set to 1.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>v</strong> – the vector that should be converted. A 3D complex numpy array.</p></li>
<li><p><strong>q</strong> – the q point in fractional coordinates</p></li>
<li><p><strong>frac_coords</strong> – the fractional coordinates of the atom</p></li>
<li><p><strong>mass</strong> – the mass of the atom</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_complete_ph_dos">
<span class="sig-name descname"><span class="pre">get_complete_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">partial_dos_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phonopy_yaml_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L209-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_complete_ph_dos" title="Link to this definition"></a></dt>
<dd><p>Create a pymatgen CompletePhononDos from a partial_dos.dat and
phonopy.yaml files.
The second is produced when generating a Dos and is needed to extract
the structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>partial_dos_path</strong> – path to the partial_dos.dat file.</p></li>
<li><p><strong>phonopy_yaml_path</strong> – path to the phonopy.yaml file.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_displaced_structures">
<span class="sig-name descname"><span class="pre">get_displaced_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_disp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yaml_fname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L233-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_displaced_structures" title="Link to this definition"></a></dt>
<dd><p>Generate a set of symmetrically inequivalent displaced structures for
phonon calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>pmg_structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – A pymatgen structure object.</p></li>
<li><p><strong>atom_disp</strong> (<em>float</em>) – Atomic displacement. Default is 0.01 $\AA$.</p></li>
<li><p><strong>supercell_matrix</strong> (<em>3x3 array</em>) – Scaling matrix for supercell.</p></li>
<li><p><strong>yaml_fname</strong> (<em>str</em>) – If not None, it represents the full path to
the outputting displacement YAML file, e.g. disp.yaml.</p></li>
<li><p><strong>**kwargs</strong> – Parameters used in Phonopy.generate_displacement method.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A list of symmetrically inequivalent structures with displacements, in
which the first element is the perfect supercell structure.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line">
<span class="sig-name descname"><span class="pre">get_gruneisen_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L620-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line" title="Link to this definition"></a></dt>
<dd><p>Create a pymatgen GruneisenPhononBandStructure from a band.yaml file.
The labels will be extracted from the dictionary, if present.
If the ‘eigenvector’ key is found the eigendisplacements will be
calculated according to the formula:
\exp(2*pi*i*(frac_coords \dot q) / sqrt(mass) * v</p>
<blockquote>
<div><p>and added to the object.</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>gruneisen_path</strong> – path to the band.yaml file</p></li>
<li><p><strong>structure</strong> – pymaten Structure object</p></li>
<li><p><strong>structure_path</strong> – path to a structure file (e.g., POSCAR)</p></li>
<li><p><strong>labels_dict</strong> – dict that links a qpoint in frac coords to a label.</p></li>
<li><p><strong>fit</strong> – Substitute Grueneisen parameters close to the gamma point
with points obtained from a fit to a spline if the derivate from
a smooth curve (i.e. if the slope changes by more than 200% in the
range of 10% around the gamma point).
These derivations occur because of very small frequencies
(and therefore numerical inaccuracies) close to gamma.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gruneisenparameter">
<span class="sig-name descname"><span class="pre">get_gruneisenparameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L411-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisenparameter" title="Link to this definition"></a></dt>
<dd><p>Get Gruneisen object from gruneisen.yaml file, as obtained from phonopy (Frequencies in THz!).
The order is structure > structure path > structure from gruneisen dict.
Newer versions of phonopy include the structure in the YAML file,
the structure/structure_path is kept for compatibility.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>gruneisen_path</strong> – Path to gruneisen.yaml file (frequencies have to be in THz!)</p></li>
<li><p><strong>structure</strong> – pymatgen Structure object</p></li>
<li><p><strong>structure_path</strong> – path to structure in a file (e.g., POSCAR)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>GruneisenParameter</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict">
<span class="sig-name descname"><span class="pre">get_gs_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L468-L597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
<dd><p>Create a pymatgen GruneisenPhononBandStructure object from the dictionary
extracted by the gruneisen.yaml file produced by phonopy. The labels
will be extracted from the dictionary, if present. If the ‘eigenvector’
key is found the eigendisplacements will be calculated according to the
formula:</p>
<blockquote>
<div><p>exp(2*pi*i*(frac_coords \dot q) / sqrt(mass) * v</p>
</div></blockquote>
<p>and added to the object. A fit algorithm can be used to replace diverging
Gruneisen values close to gamma.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>gruneisen_dict</strong> (<em>dict</em>) – the dictionary extracted from the gruneisen.yaml file</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – pymatgen structure object</p></li>
<li><p><strong>structure_path</strong> – path to structure file</p></li>
<li><p><strong>labels_dict</strong> (<em>dict</em>) – dict that links a qpoint in frac coords to a label.
Its value will replace the data contained in the band.yaml.</p></li>
<li><p><strong>fit</strong> (<em>bool</em>) – Substitute Grueneisen parameters close to the gamma point
with points obtained from a fit to a spline if the derivate from
a smooth curve (i.e. if the slope changes by more than 200% in the
range of 10% around the gamma point).
These derivations occur because of very small frequencies
(and therefore numerical inaccuracies) close to gamma.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_bs_symm_line">
<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L182-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line" title="Link to this definition"></a></dt>
<dd><p>Create a pymatgen PhononBandStructure from a band.yaml file.
The labels will be extracted from the dictionary, if present.
If the ‘eigenvector’ key is found the eigendisplacements will be
calculated according to the formula:
\exp(2*pi*i*(frac_coords \dot q) / sqrt(mass) * v</p>
<blockquote>
<div><p>and added to the object.</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>bands_path</strong> – path to the band.yaml file</p></li>
<li><p><strong>has_nac</strong> – True if the data have been obtained with the option
–nac option. Default False.</p></li>
<li><p><strong>labels_dict</strong> – dict that links a q-point in frac coords to a label.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict">
<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L106-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
<dd><p>Create a pymatgen PhononBandStructure object from the dictionary
extracted by the band.yaml file produced by phonopy. The labels
will be extracted from the dictionary, if present. If the ‘eigenvector’
key is found the eigendisplacements will be calculated according to the
formula:</p>
<blockquote>
<div><p>exp(2*pi*i*(frac_coords \dot q) / sqrt(mass) * v</p>
</div></blockquote>
<p>and added to the object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>bands_dict</strong> – the dictionary extracted from the band.yaml file</p></li>
<li><p><strong>has_nac</strong> – True if the data have been obtained with the option
–nac option. Default False.</p></li>
<li><p><strong>labels_dict</strong> – dict that links a qpoint in frac coords to a label.
Its value will replace the data contained in the band.yaml.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>the phonon band structure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure">PhononBandStructure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_dos">
<span class="sig-name descname"><span class="pre">get_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_dos_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L199-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_dos" title="Link to this definition"></a></dt>
<dd><p>Create a pymatgen PhononDos from a total_dos.dat file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>total_dos_path</strong> – path to the total_dos.dat file.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_band_structure_from_fc">
<span class="sig-name descname"><span class="pre">get_phonon_band_structure_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><span class="pre">PhononBandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L339-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_from_fc" title="Link to this definition"></a></dt>
<dd><p>Get a uniform phonon band structure from phonopy force constants.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – A structure.</p></li>
<li><p><strong>supercell_matrix</strong> – The supercell matrix used to generate the force
constants.</p></li>
<li><p><strong>force_constants</strong> – The force constants in phonopy format.</p></li>
<li><p><strong>mesh_density</strong> – The density of the q-point mesh. See the docstring
for the <code class="docutils literal notranslate"><span class="pre">mesh</span></code> argument in Phonopy.init_mesh() for more details.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs passed to the Phonopy constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The uniform phonon band structure.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc">
<span class="sig-name descname"><span class="pre">get_phonon_band_structure_symm_line_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L370-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc" title="Link to this definition"></a></dt>
<dd><p>Get a phonon band structure along a high symmetry path from phonopy force
constants.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – A structure.</p></li>
<li><p><strong>supercell_matrix</strong> – The supercell matrix used to generate the force
constants.</p></li>
<li><p><strong>force_constants</strong> – The force constants in phonopy format.</p></li>
<li><p><strong>line_density</strong> – The density along the high symmetry path.</p></li>
<li><p><strong>symprec</strong> – Symmetry precision passed to phonopy and used for determining
the band structure path.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs passed to the Phonopy constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The line mode band structure.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_dos_from_fc">
<span class="sig-name descname"><span class="pre">get_phonon_dos_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dos_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L290-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_dos_from_fc" title="Link to this definition"></a></dt>
<dd><p>Get a projected phonon density of states from phonopy force constants.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – A structure.</p></li>
<li><p><strong>supercell_matrix</strong> – The supercell matrix used to generate the force
constants.</p></li>
<li><p><strong>force_constants</strong> – The force constants in phonopy format.</p></li>
<li><p><strong>mesh_density</strong> – The density of the q-point mesh. See the docstring
for the <code class="docutils literal notranslate"><span class="pre">mesh</span></code> argument in Phonopy.init_mesh() for more details.</p></li>
<li><p><strong>num_dos_steps</strong> – Number of frequency steps in the energy grid.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs passed to the Phonopy constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The density of states.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonopy_structure">
<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">PhonopyAtoms</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
<dd><p>Convert a pymatgen Structure object to a PhonopyAtoms object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pmg_structure</strong> (<em>pymatgen Structure</em>) – A Pymatgen structure object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_pmg_structure">
<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PhonopyAtoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
<dd><p>Convert a PhonopyAtoms object to pymatgen Structure object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>phonopy_structure</strong> (<em>PhonopyAtoms</em>) – A phonopy structure object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_structure_from_dict">
<span class="sig-name descname"><span class="pre">get_structure_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L60-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_structure_from_dict" title="Link to this definition"></a></dt>
<dd><p>Extracts a structure from the dictionary extracted from the output
files of phonopy like phonopy.yaml or band.yaml.
Adds “phonopy_masses” in the site_properties of the structures.
Compatible with older phonopy versions.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.phonopy.get_thermal_displacement_matrices">
<span class="sig-name descname"><span class="pre">get_thermal_displacement_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacements_yaml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'thermal_displacement_matrices.yaml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POSCAR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/phonopy.py#L643-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_thermal_displacement_matrices" title="Link to this definition"></a></dt>
<dd><p>Read “thermal_displacement_matrices.yaml” from phonopy and return a list of
ThermalDisplacementMatrices objects.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>thermal_displacements_yaml</strong> – path to thermal_displacement_matrices.yaml</p></li>
<li><p><strong>structure_path</strong> – path to POSCAR.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>list[ThermalDisplacementMatrices]</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.prismatic">
<span id="pymatgen-io-prismatic-module"></span><h2>pymatgen.io.prismatic module<a class="headerlink" href="#module-pymatgen.io.prismatic" title="Link to this heading"></a></h2>
<p>Write Prismatic (<a class="reference external" href="https://prism-em.com">https://prism-em.com</a>) input files.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.prismatic.Prismatic">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Prismatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Generated</span> <span class="pre">by</span> <span class="pre">pymatgen'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/prismatic.py#L11-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Write Prismatic (<a class="reference external" href="https://prism-em.com">https://prism-em.com</a>) input files.
This is designed for STEM image simulation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – pymatgen Structure</p></li>
<li><p><strong>comment</strong> (<em>str</em>) – comment.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.prismatic.Prismatic.to_str">
<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/prismatic.py#L25-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic.to_str" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>Prismatic XYZ file. This is similar to XYZ format</dt><dd><p>but has specific requirements for extra fields, headers, etc.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>str</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.pwscf">
<span id="pymatgen-io-pwscf-module"></span><h2>pymatgen.io.pwscf module<a class="headerlink" href="#module-pymatgen.io.pwscf" title="Link to this heading"></a></h2>
<p>This module implements input and output processing from PWSCF.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'automatic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L22-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Base input file class. Right now, only supports no symmetry and is
very basic.</p>
<p>Initialize a PWSCF input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure. For spin-polarized calculation,
properties (e.g. {“starting_magnetization”: -0.5,
“pseudo”: “Mn.pbe-sp-van.UPF”}) on each site is needed instead of
pseudo (dict).</p></li>
<li><p><strong>pseudo</strong> (<em>dict</em>) – A dict of the pseudopotentials to use. Default to None.</p></li>
<li><p><strong>control</strong> (<em>dict</em>) – Control parameters. Refer to official PWSCF doc
on supported parameters. Default to {“calculation”: “scf”}</p></li>
<li><p><strong>system</strong> (<em>dict</em>) – System parameters. Refer to official PWSCF doc
on supported parameters. Default to None, which means {}.</p></li>
<li><p><strong>electrons</strong> (<em>dict</em>) – Electron parameters. Refer to official PWSCF doc
on supported parameters. Default to None, which means {}.</p></li>
<li><p><strong>ions</strong> (<em>dict</em>) – Ions parameters. Refer to official PWSCF doc
on supported parameters. Default to None, which means {}.</p></li>
<li><p><strong>cell</strong> (<em>dict</em>) – Cell parameters. Refer to official PWSCF doc
on supported parameters. Default to None, which means {}.</p></li>
<li><p><strong>kpoints_mode</strong> (<em>str</em>) – Kpoints generation mode. Default to automatic.</p></li>
<li><p><strong>kpoints_grid</strong> (<em>sequence</em>) – The kpoint grid. Default to (1, 1, 1).</p></li>
<li><p><strong>kpoints_shift</strong> (<em>sequence</em>) – The shift for the kpoints. Defaults to
(0, 0, 0).</p></li>
<li><p><strong>format_options</strong> (<em>dict</em>) – <p>Formatting options when writing into a string.
Can be used to specify e.g., the number of decimal places
(including trailing zeros) for real-space coordinate values
(atomic positions, cell parameters). Defaults to None,
in which case the following default values are used
(so as to maintain backwards compatibility):
{“indent”: 2, “kpoints_crystal_b_indent”: 1,</p>
<blockquote>
<div><p>”coord_decimals”: 6, “atomic_mass_decimals”: 4,
“kpoints_grid_decimals”: 4}.</p>
</div></blockquote>
</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L216-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.as_dict" title="Link to this definition"></a></dt>
<dd><p>Create a dictionary representation of a PWInput object.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L233-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_dict" title="Link to this definition"></a></dt>
<dd><p>Load a PWInput object from a dictionary.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary with PWInput data</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PWInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_file" title="Link to this definition"></a></dt>
<dd><p>Reads an PWInput object from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em><em> | </em><em>Path</em>) – Filename for file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PWInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L281-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_str" title="Link to this definition"></a></dt>
<dd><p>Reads an PWInput object from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – PWInput string</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PWInput object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.proc_val">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L427-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.proc_val" title="Link to this definition"></a></dt>
<dd><p>Static helper method to convert PWINPUT parameters to proper type, e.g.
integers, floats, etc.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>key</strong> – PWINPUT parameter key</p></li>
<li><p><strong>val</strong> – Actual value of PWINPUT parameter.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L258-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.write_file" title="Link to this definition"></a></dt>
<dd><p>Write the PWSCF input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – The string filename to output to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInputError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L567-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInputError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
<p>Error for PWInput.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L571-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Parser for PWSCF output file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename.</p>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.final_energy">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.final_energy" title="Link to this definition"></a></dt>
<dd><p>The final energy from the PW output.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.get_celldm">
<span class="sig-name descname"><span class="pre">get_celldm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L636-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.get_celldm" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>idx</strong> (<em>int</em>) – index.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Cell dimension along index</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.lattice_type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.lattice_type" title="Link to this definition"></a></dt>
<dd><p>The lattice type.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.patterns">
<span class="sig-name descname"><span class="pre">patterns</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'celldm1':</span> <span class="pre">'celldm\\(1\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm2':</span> <span class="pre">'celldm\\(2\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm3':</span> <span class="pre">'celldm\\(3\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm4':</span> <span class="pre">'celldm\\(4\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm5':</span> <span class="pre">'celldm\\(5\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm6':</span> <span class="pre">'celldm\\(6\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'ecut':</span> <span class="pre">'kinetic\\-energy</span> <span class="pre">cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry',</span> <span class="pre">'energies':</span> <span class="pre">'total</span> <span class="pre">energy\\s+=\\s+([\\d\\.\\-]+)\\sRy',</span> <span class="pre">'lattice_type':</span> <span class="pre">'bravais\\-lattice</span> <span class="pre">index\\s+=\\s+(\\d+)',</span> <span class="pre">'nkpts':</span> <span class="pre">'number</span> <span class="pre">of</span> <span class="pre">k</span> <span class="pre">points=\\s+([\\d]+)'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.patterns" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.read_pattern">
<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=<class</span> <span class="pre">'str'></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwscf.py#L603-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.read_pattern" title="Link to this definition"></a></dt>
<dd><p>General pattern reading. Uses monty’s regrep method. Takes the same
arguments.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>patterns</strong> (<em>dict</em>) – A dict of patterns, e.g.
{“energy”: r”energy\(sigma->0\)\s+=\s+([\d\-.]+)”}.</p></li>
<li><p><strong>reverse</strong> (<em>bool</em>) – Read files in reverse. Defaults to false. Useful for
large files, esp OUTCARs, especially when used with
terminate_on_match.</p></li>
<li><p><strong>terminate_on_match</strong> (<em>bool</em>) – Whether to terminate when there is at
least one match in each key in pattern.</p></li>
<li><p><strong>postprocess</strong> (<em>callable</em>) – A post processing function to convert all
matches. Defaults to str, i.e., no change.</p></li>
</ul>
</dd>
</dl>
<dl class="simple">
<dt>Renders accessible:</dt><dd><p>Any attribute in patterns. For example,
{“energy”: r”energy\(sigma->0\)\s+=\s+([\d\-.]+)”} will set the
value of self.data[“energy”] = [[-1234], [-3453], …], to the
results from regex and postprocess. Note that the returned
values are lists of lists, because you can grep multiple
items on one line.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.res">
<span id="pymatgen-io-res-module"></span><h2>pymatgen.io.res module<a class="headerlink" href="#module-pymatgen.io.res" title="Link to this heading"></a></h2>
<p>Provides parsing and read/write support for ShelX .res files as produced by the AIRSS code.</p>
<p>Converting from and back to pymatgen objects is expected to be reversible, i.e. you
should get the same Structure or ComputedStructureEntry back. On the other hand, converting
from and back to a string/file is not guaranteed to be reversible, i.e. a diff on the output
would not be empty. The difference should be limited to whitespace, float precision, and the
REM entries.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L392-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.res.ResProvider" title="pymatgen.io.res.ResProvider"><code class="xref py py-class docutils literal notranslate"><span class="pre">ResProvider</span></code></a></p>
<p>Provides access to the res file as does ResProvider. This class additionally provides
access to fields in the TITL entry and various other fields found in the REM entries
that AIRSS puts in the file. Values in the TITL entry that AIRSS could not get end up as 0.
If the TITL entry is malformed, empty, or missing then attempting to construct this class
from a res file will raise a ResError.</p>
<p>While AIRSS supports a number of geometry and energy solvers, CASTEP is the default. As such,
fetching the information from the REM entries is only supported if AIRSS was used with CASTEP.
The other properties that get put in the TITL should still be accessible even if CASTEP was
not used.</p>
<p>The <code class="xref py py-attr docutils literal notranslate"><span class="pre">parse_rems</span></code> attribute controls whether functions that fail to retrieve information
from the REM entries should return <code class="docutils literal notranslate"><span class="pre">None</span></code>. If this is set to <code class="docutils literal notranslate"><span class="pre">"strict"</span></code>,
then a ParseError may be raised, but the return value will not be <code class="docutils literal notranslate"><span class="pre">None</span></code>.
If it is set to <code class="docutils literal notranslate"><span class="pre">"gentle"</span></code>, then <code class="docutils literal notranslate"><span class="pre">None</span></code> will be returned instead of raising an
exception. This setting applies to all methods of this class that are typed to return
an Optional type. Default is <code class="docutils literal notranslate"><span class="pre">"gentle"</span></code>.</p>
<p>The <a class="reference internal" href="#pymatgen.io.res.AirssProvider.from_str" title="pymatgen.io.res.AirssProvider.from_str"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_str()</span></code></a> and <a class="reference internal" href="#pymatgen.io.res.AirssProvider.from_file" title="pymatgen.io.res.AirssProvider.from_file"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_file()</span></code></a> methods should be used instead of constructing this directly.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.appearances">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.appearances" title="Link to this definition"></a></dt>
<dd><p>This is sometimes the number of times a structure was found in an AIRSS search.
Using the cryan tool that comes with AIRSS may be a better approach than relying
on this property.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L620-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get dict with title fields, structure and rems of this AirssProvider.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.energy">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.energy" title="Link to this definition"></a></dt>
<dd><p>Energy of the structure. With CASTEP, this is usually the enthalpy and is in eV.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.entry">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.entry" title="Link to this definition"></a></dt>
<dd><p>This res file as a ComputedStructureEntry.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L430-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_file" title="Link to this definition"></a></dt>
<dd><p>Construct a Provider from a file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L425-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_str" title="Link to this definition"></a></dt>
<dd><p>Construct a Provider from a string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_airss_version">
<span class="sig-name descname"><span class="pre">get_airss_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">date</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L528-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_airss_version" title="Link to this definition"></a></dt>
<dd><p>Retrieves the version of AIRSS that was used along with the build date (not compile date).</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, date] (version string, date)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_castep_version">
<span class="sig-name descname"><span class="pre">get_castep_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L467-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_castep_version" title="Link to this definition"></a></dt>
<dd><p>Retrieves the version of CASTEP that the res file was computed with from the REM entries.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>version string</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc">
<span class="sig-name descname"><span class="pre">get_cut_grid_gmax_fsbc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L495-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc" title="Link to this definition"></a></dt>
<dd><p>Retrieves the cut-off energy, grid scale, Gmax, and finite basis set correction setting
from the REM entries.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>(cut-off, grid scale, Gmax, fsbc)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple[float, float, float, str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_func_rel_disp">
<span class="sig-name descname"><span class="pre">get_func_rel_disp</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L481-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_func_rel_disp" title="Link to this definition"></a></dt>
<dd><p>Retrieves the functional, relativity scheme, and dispersion correction from the REM entries.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>(functional, relativity, dispersion)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple[str, str, str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing">
<span class="sig-name descname"><span class="pre">get_mpgrid_offset_nkpts_spacing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L510-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing" title="Link to this definition"></a></dt>
<dd><p>Retrieves the MP grid, the grid offsets, number of kpoints, and maximum kpoint spacing.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>(MP grid), (offsets), No. kpts, max spacing)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple[tuple[int, int, int], Vector3D, int, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_pspots">
<span class="sig-name descname"><span class="pre">get_pspots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L552-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_pspots" title="Link to this definition"></a></dt>
<dd><p>Retrieves the OTFG pseudopotential string that can be used to generate the
pseudopotentials used in the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[specie, potential]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_run_start_info">
<span class="sig-name descname"><span class="pre">get_run_start_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">date</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L452-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_run_start_info" title="Link to this definition"></a></dt>
<dd><p>Retrieves the run start date and the path it was started in from the REM entries.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>(date, path)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple[date, str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.integrated_absolute_spin_density">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
<dd><p>Corresponds to the last <code class="docutils literal notranslate"><span class="pre">Integrated</span> <span class="pre">|Spin</span> <span class="pre">Density|</span></code> in the CASTEP file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.integrated_spin_density">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_spin_density" title="Link to this definition"></a></dt>
<dd><p>Corresponds to the last <code class="docutils literal notranslate"><span class="pre">Integrated</span> <span class="pre">Spin</span> <span class="pre">Density</span></code> in the CASTEP file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.pressure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.pressure" title="Link to this definition"></a></dt>
<dd><p>Pressure for the run. This is in GPa if CASTEP was used.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.seed">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.seed" title="Link to this definition"></a></dt>
<dd><p>The seed name, typically also the name of the res file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.spacegroup_label">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.spacegroup_label" title="Link to this definition"></a></dt>
<dd><p>The Hermann-Mauguin notation of the spacegroup with ascii characters.
So no. 225 would be Fm-3m, and no. 194 would be P6_3/mmc.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.volume">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.volume" title="Link to this definition"></a></dt>
<dd><p>Volume of the structure. This is in cubic Angstroms if CASTEP was used.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssTITL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_absolute_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">appearances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L35-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.appearances">
<span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.appearances" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.energy">
<span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.energy" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.integrated_absolute_spin_density">
<span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.integrated_spin_density">
<span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_spin_density" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.pressure">
<span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.pressure" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.seed">
<span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.seed" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.spacegroup_label">
<span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.spacegroup_label" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.volume">
<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.volume" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.Ion">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie_num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'Vector3D'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float</span> <span class="pre">|</span> <span class="pre">None'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L71-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Ion.occupancy">
<span class="sig-name descname"><span class="pre">occupancy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.occupancy" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Ion.pos">
<span class="sig-name descname"><span class="pre">pos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.pos" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Ion.specie">
<span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Ion.specie_num">
<span class="sig-name descname"><span class="pre">specie_num</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie_num" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Ion.spin">
<span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.spin" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.Res">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Res</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">TITL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">REMS</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">CELL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">SFAC</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L99-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Representation for the data in a res file.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Res.CELL">
<span class="sig-name descname"><span class="pre">CELL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.CELL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Res.REMS">
<span class="sig-name descname"><span class="pre">REMS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.REMS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Res.SFAC">
<span class="sig-name descname"><span class="pre">SFAC</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.SFAC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.Res.TITL">
<span class="sig-name descname"><span class="pre">TITL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.TITL" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.ResCELL">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResCELL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unknown_field_1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L54-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.a">
<span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.a" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.alpha">
<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.alpha" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.b">
<span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.b" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.beta">
<span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.beta" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.c">
<span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.c" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.gamma">
<span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.gamma" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.unknown_field_1">
<span class="sig-name descname"><span class="pre">unknown_field_1</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.unknown_field_1" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.res.ResError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L122-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
<p>This exception indicates a problem was encountered while trying to retrieve a value or
perform an action that a provider for the res file does not support.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L627-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Convenience methods for converting a Structure or ComputedStructureEntry
to/from a string or file in the res format as used by AIRSS.</p>
<p>Note: Converting from and back to pymatgen objects is expected to be reversible, i.e. you
should get the same Structure or ComputedStructureEntry back. On the other hand, converting
from and back to a string/file is not guaranteed to be reversible, i.e. a diff on the output
would not be empty. The difference should be limited to whitespace, float precision, and the
REM entries.</p>
<p>If the TITL entry doesn’t exist or is malformed or empty, then you can only get
a Structure. Attempting to get an Entry will raise a ResError.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L666-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_file" title="Link to this definition"></a></dt>
<dd><p>Produce a pymatgen ComputedStructureEntry from a res file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L661-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_str" title="Link to this definition"></a></dt>
<dd><p>Produce a pymatgen ComputedStructureEntry from contents of a res file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_to_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L676-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_file" title="Link to this definition"></a></dt>
<dd><p>Write a pymatgen ComputedStructureEntry to a res file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_to_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L671-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_str" title="Link to this definition"></a></dt>
<dd><p>Produce the contents of a res file from a pymatgen ComputedStructureEntry.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L646-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_file" title="Link to this definition"></a></dt>
<dd><p>Produces a pymatgen Structure from a res file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L641-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_str" title="Link to this definition"></a></dt>
<dd><p>Produces a pymatgen Structure from contents of a res file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_to_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L656-L659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_file" title="Link to this definition"></a></dt>
<dd><p>Write a pymatgen Structure to a res file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_to_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L651-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_str" title="Link to this definition"></a></dt>
<dd><p>Produce the contents of a res file from a pymatgen Structure.</p>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.res.ResParseError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L118-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParseError" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
<p>This exception indicates a problem was encountered during parsing due to unexpected formatting.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.ResParser">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L129-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParser" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Parser for the ShelX res file.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.ResProvider">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L342-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Access elements of the RES file as familiar pymatgen objects.</p>
<p>The <a class="reference internal" href="#pymatgen.io.res.ResProvider.from_str" title="pymatgen.io.res.ResProvider.from_str"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_str()</span></code></a> and <a class="reference internal" href="#pymatgen.io.res.ResProvider.from_file" title="pymatgen.io.res.ResProvider.from_file"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_file()</span></code></a> methods should be used instead of constructing this directly.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L361-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_file" title="Link to this definition"></a></dt>
<dd><p>Construct a Provider from a file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L356-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_str" title="Link to this definition"></a></dt>
<dd><p>Construct a Provider from a string.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.lattice">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.lattice" title="Link to this definition"></a></dt>
<dd><p>Construct a Lattice from the res file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.rems">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.rems" title="Link to this definition"></a></dt>
<dd><p>The full list of REM entries contained within the res file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.sites">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.sites" title="Link to this definition"></a></dt>
<dd><p>Construct a list of PeriodicSites from the res file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.structure" title="Link to this definition"></a></dt>
<dd><p>Construct a Structure from the res file.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResSFAC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[str]'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[Ion]'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L88-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC.ions">
<span class="sig-name descname"><span class="pre">ions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.res.Ion" title="pymatgen.io.res.Ion"><span class="pre">Ion</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.ions" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC.species">
<span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.species" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.res.ResWriter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L257-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>This class provides a means to write a Structure or ComputedStructureEntry to a res file.</p>
<p>This class can be constructed from either a pymatgen Structure or ComputedStructureEntry object.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.res.ResWriter.string">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.string" title="Link to this definition"></a></dt>
<dd><p>The contents of the res file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.res.ResWriter.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/res.py#L336-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.write" title="Link to this definition"></a></dt>
<dd><p>Write the res data to a file.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.shengbte">
<span id="pymatgen-io-shengbte-module"></span><h2>pymatgen.io.shengbte module<a class="headerlink" href="#module-pymatgen.io.shengbte" title="Link to this heading"></a></h2>
<p>This module implements reading and writing of ShengBTE CONTROL files.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Control</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/shengbte.py#L32-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
<p>Read, update, and write ShengBTE CONTROL files.
See <a class="reference external" href="https://bitbucket.org/sousaw/shengbte/src/master/">https://bitbucket.org/sousaw/shengbte/src/master/</a> for more
detailed description and default values of CONTROL arguments.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ngrid</strong> – Reciprocal space grid density as a list of 3 ints.</p></li>
<li><p><strong>temperature</strong> – The temperature to calculate the lattice thermal
conductivity for. Can be given as a single float, or a dictionary
with the keys “min”, “max”, “step”.</p></li>
<li><p><strong>**kwargs</strong> – <p>Other ShengBTE parameters. Several parameters are required
for ShengBTE to run - we have listed these parameters below:
- nelements (int): number of different elements in the compound
- natoms (int): number of atoms in the unit cell
- lattvec (size 3x3 array): real-space lattice vectors, in units of lfactor
- lfactor (float): unit of measurement for lattice vectors (nm).</p>
<blockquote>
<div><p>I.e., set to 0.1 if lattvec given in Angstrom.</p>
</div></blockquote>
<ul>
<li><p>types (size natom list): a vector of natom integers, ranging
from 1 to nelements, assigning an element to each atom in the system</p></li>
<li><p>elements (size natom list): a vector of element names</p></li>
<li><p>positions (size natomx3 array): atomic positions in lattice
coordinates</p></li>
<li><p>scell (size 3 list): supercell sizes along each crystal axis
used for the 2nd-order force constant calculation.</p></li>
</ul>
</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.allocations_keys">
<span class="sig-name descname"><span class="pre">allocations_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'norientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.allocations_keys" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/shengbte.py#L271-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get MSONable dict.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.crystal_keys">
<span class="sig-name descname"><span class="pre">crystal_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lfactor',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'masses',</span> <span class="pre">'gfactors',</span> <span class="pre">'epsilon',</span> <span class="pre">'born',</span> <span class="pre">'scell',</span> <span class="pre">'orientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.crystal_keys" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.data_keys">
<span class="sig-name descname"><span class="pre">data_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.data_keys" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.flags_keys">
<span class="sig-name descname"><span class="pre">flags_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nonanalytic',</span> <span class="pre">'convergence',</span> <span class="pre">'isotopes',</span> <span class="pre">'autoisotopes',</span> <span class="pre">'nanowires',</span> <span class="pre">'onlyharmonic',</span> <span class="pre">'espresso')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.flags_keys" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">control_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/shengbte.py#L158-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_dict" title="Link to this definition"></a></dt>
<dd><p>Write a CONTROL file from a Python dictionary. Description and default
parameters can be found at
<a class="reference external" href="https://bitbucket.org/sousaw/shengbte/src/master/">https://bitbucket.org/sousaw/shengbte/src/master/</a>.
Note some parameters are mandatory. Optional parameters default here to
None and will not be written to file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>control_dict</strong> – A Python dictionary of ShengBTE input parameters.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L131-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_file" title="Link to this definition"></a></dt>
<dd><p>Read a CONTROL namelist file and output a ‘Control’ object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filepath</strong> – Path of the CONTROL file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>‘Control’ object with parameters instantiated.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_structure">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/shengbte.py#L207-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_structure" title="Link to this definition"></a></dt>
<dd><p>Get a ShengBTE control object from a structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – A structure object.</p></li>
<li><p><strong>reciprocal_density</strong> – If not None, the q-point grid (“ngrid”) will be
set using this density.</p></li>
<li><p><strong>kwargs</strong> – Additional options to be passed to the Control constructor.
See the docstring of the __init__ method for more details</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A ShengBTE control object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.get_structure">
<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/shengbte.py#L246-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.get_structure" title="Link to this definition"></a></dt>
<dd><p>Get a pymatgen Structure from a ShengBTE control object.</p>
<p>The control object must have the “lattvec”, “types”, “elements”, and
“positions” settings otherwise an error will be thrown.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The structure.</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.params_keys">
<span class="sig-name descname"><span class="pre">params_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('t',</span> <span class="pre">'t_min',</span> <span class="pre">'t_max',</span> <span class="pre">'t_step',</span> <span class="pre">'omega_max',</span> <span class="pre">'scalebroad',</span> <span class="pre">'rmin',</span> <span class="pre">'rmax',</span> <span class="pre">'dr',</span> <span class="pre">'maxiter',</span> <span class="pre">'nticks',</span> <span class="pre">'eps')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.params_keys" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.required_params">
<span class="sig-name descname"><span class="pre">required_params</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.required_params" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.to_file">
<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CONTROL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L171-L205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.to_file" title="Link to this definition"></a></dt>
<dd><p>Write ShengBTE CONTROL file from ‘Control’ object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – A file name.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.template">
<span id="pymatgen-io-template-module"></span><h2>pymatgen.io.template module<a class="headerlink" href="#module-pymatgen.io.template" title="Link to this heading"></a></h2>
<p>This module defines a simple concrete implementation of the InputGenerator class that can be
used to facilitate writing large numbers of input files based on a template.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.template.TemplateInputGen">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemplateInputGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/template.py#L24-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
<p>Concrete implementation of InputGenerator that is based on a single template input
file with variables.</p>
<p>This class is provided as a low-barrier way to support new codes and to provide
an intuitive way for users to transition from manual scripts to pymatgen I/O
classes.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.template.TemplateInputGen.get_input_set">
<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'input.txt'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/template.py#L34-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen.get_input_set" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>template</strong> – the input file template containing variable strings to be
replaced.</p></li>
<li><p><strong>variables</strong> – dict of variables to replace in the template. Keys are the
text to replaced with the values, e.g. {“TEMPERATURE”: 298} will
replace the text $TEMPERATURE in the template. See Python’s
Template.safe_substitute() method documentation for more details.</p></li>
<li><p><strong>filename</strong> – the file to be written.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.wannier90">
<span id="pymatgen-io-wannier90-module"></span><h2>pymatgen.io.wannier90 module<a class="headerlink" href="#module-pymatgen.io.wannier90" title="Link to this heading"></a></h2>
<p>Modules for working with wannier90 input and output.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ik</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/wannier90.py#L24-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Object representing the data in a UNK file.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.ik">
<span class="sig-name descname"><span class="pre">ik</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ik" title="Link to this definition"></a></dt>
<dd><p>Index of kpoint for this file.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.data">
<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.data" title="Link to this definition"></a></dt>
<dd><p>Numpy array that contains the wavefunction data in the UNK file.
The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and (nbnd, 2, ngx, ngy, ngz)
for noncollinear calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>numpy.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.is_noncollinear">
<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.is_noncollinear" title="Link to this definition"></a></dt>
<dd><p>True if data is from a noncollinear calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.nbnd">
<span class="sig-name descname"><span class="pre">nbnd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.nbnd" title="Link to this definition"></a></dt>
<dd><p>Number of bands in data.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.ng">
<span class="sig-name descname"><span class="pre">ng</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ng" title="Link to this definition"></a></dt>
<dd><p>Sequence of three integers that correspond to the grid size of the given data.
The definition is ng = (ngx, ngy, ngz).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple</p>
</dd>
</dl>
</dd></dl>
<p>Initialize Unk class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ik</strong> (<em>int</em>) – index of the kpoint UNK file is for</p></li>
<li><p><strong>data</strong> (<em>np.ndarray</em>) – data from the UNK file that has shape (nbnd,
ngx, ngy, ngz) or (nbnd, 2, ngx, ngy, ngz) if noncollinear</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="id4">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
<dd><p>contains the wavefunction data in the UNK file.
The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and
(nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/wannier90.py#L92-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.from_file" title="Link to this definition"></a></dt>
<dd><p>Reads the UNK data from file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – path to UNK file to read</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Unk object</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id5">
<span class="sig-name descname"><span class="pre">ik</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id6">
<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id7">
<span class="sig-name descname"><span class="pre">nbnd</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id8">
<span class="sig-name descname"><span class="pre">ng</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/wannier90.py#L129-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.write_file" title="Link to this definition"></a></dt>
<dd><p>Write the UNK file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – path to UNK file to write, the name should have the
form ‘UNKXXXXX.YY’ where XXXXX is the kpoint index (Unk.ik) and
YY is 1 or 2 for the spin index or NC if noncollinear</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.xcrysden">
<span id="pymatgen-io-xcrysden-module"></span><h2>pymatgen.io.xcrysden module<a class="headerlink" href="#module-pymatgen.io.xcrysden" title="Link to this heading"></a></h2>
<p>Support for reading XCrysDen files.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XSF</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xcrysden.py#L18-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Parse XCrysden files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls_</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xcrysden.py#L61-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.from_str" title="Link to this definition"></a></dt>
<dd><p>Initialize a <cite>Structure</cite> object from a string with data in XSF format.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>input_string</strong> – String with the structure in XSF format.
See <a class="reference external" href="http://www.xcrysden.org/doc/XSF.html">http://www.xcrysden.org/doc/XSF.html</a></p></li>
<li><p><strong>cls</strong> – Structure class to be created. default: pymatgen structure</p></li>
</ul>
</dd>
</dl>
<dl>
<dt>Example file:</dt><dd><p>CRYSTAL see (1)
these are primitive lattice vectors (in Angstroms)
PRIMVEC
0.0000000 2.7100000 2.7100000 see (2)
2.7100000 0.0000000 2.7100000
2.7100000 2.7100000 0.0000000</p>
<p>these are conventional lattice vectors (in Angstroms)
CONVVEC
5.4200000 0.0000000 0.0000000 see (3)
0.0000000 5.4200000 0.0000000
0.0000000 0.0000000 5.4200000</p>
<p>these are atomic coordinates in a primitive unit cell (in Angstroms)
PRIMCOORD
2 1 see (4)
16 0.0000000 0.0000000 0.0000000 see (5)
30 1.3550000 -1.3550000 -1.3550000</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF.to_str">
<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xcrysden.py#L28-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.to_str" title="Link to this definition"></a></dt>
<dd><p>Get a string with the structure in XSF format
See <a class="reference external" href="http://www.xcrysden.org/doc/XSF.html">http://www.xcrysden.org/doc/XSF.html</a>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>atom_symbol</strong> (<em>bool</em>) – Uses atom symbol instead of atomic number. Defaults to True.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.xr">
<span id="pymatgen-io-xr-module"></span><h2>pymatgen.io.xr module<a class="headerlink" href="#module-pymatgen.io.xr" title="Link to this heading"></a></h2>
<p>This module provides input and output mechanisms
for the xr file format, which is a modified CSSR
file format and, for example, used in GULP.
In particular, the module makes it easy
to remove shell positions from relaxations
that employed core-shell models.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.xr.Xr">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xr.py#L34-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>For working with XR files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a><em> | </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><em>IStructure</em></a>) – Structure object to create the Xr object.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xr.Xr.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xr.py#L140-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_file" title="Link to this definition"></a></dt>
<dd><p>Reads an xr-formatted file to create an Xr object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>str</em>) – name of file to read from.</p></li>
<li><p><strong>use_cores</strong> (<em>bool</em>) – use core positions and discard shell
positions if set to True (default). Otherwise,
use shell positions and discard core positions.</p></li>
<li><p><strong>thresh</strong> (<em>float</em>) – relative threshold for consistency check
between cell parameters (lengths and angles) from
header information and cell vectors, respectively.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Xr object corresponding to the input</dt><dd><p>file.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>xr (<a class="reference internal" href="#pymatgen.io.xr.Xr" title="pymatgen.io.xr.Xr">Xr</a>)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xr.Xr.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xr.py#L74-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_str" title="Link to this definition"></a></dt>
<dd><p>Creates an Xr object from a string representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>string</strong> (<em>str</em>) – string representation of an Xr object.</p></li>
<li><p><strong>use_cores</strong> (<em>bool</em>) – use core positions and discard shell
positions if set to True (default). Otherwise,
use shell positions and discard core positions.</p></li>
<li><p><strong>thresh</strong> (<em>float</em>) – relative threshold for consistency check
between cell parameters (lengths and angles) from
header information and cell vectors, respectively.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Xr object corresponding to the input</dt><dd><p>string representation.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>xr (<a class="reference internal" href="#pymatgen.io.xr.Xr" title="pymatgen.io.xr.Xr">Xr</a>)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xr.Xr.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xr.py#L65-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.write_file" title="Link to this definition"></a></dt>
<dd><p>Write out an xr file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – name of the file to write to.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.xyz">
<span id="pymatgen-io-xyz-module"></span><h2>pymatgen.io.xyz module<a class="headerlink" href="#module-pymatgen.io.xyz" title="Link to this heading"></a></h2>
<p>Module implementing an XYZ file object class.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xyz.py#L22-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Basic class for importing and exporting Molecules or Structures in XYZ
format.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>Exporting periodic structures in the XYZ format will lose information
about the periodicity. Essentially, only Cartesian coordinates are
written in this format and no information is retained about the
lattice.</p>
</div>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em> | </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input molecule or structure or list thereof.</p></li>
<li><p><strong>coord_precision</strong> – Precision to be used for coordinates.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.all_molecules">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.all_molecules" title="Link to this definition"></a></dt>
<dd><p>All the frames of molecule associated with this XYZ.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.as_dataframe">
<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xyz.py#L117-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.as_dataframe" title="Link to this definition"></a></dt>
<dd><p>Generate a coordinates data frame with columns: atom, x, y, and z
In case of multiple frame XYZ, returns the last frame.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>pandas.DataFrame</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xyz.py#L103-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_file" title="Link to this definition"></a></dt>
<dd><p>Creates XYZ object from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – XYZ filename</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>XYZ object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xyz.py#L78-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_str" title="Link to this definition"></a></dt>
<dd><p>Creates XYZ object from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>contents</strong> – String representing an XYZ file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>XYZ object</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.molecule">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.molecule" title="Link to this definition"></a></dt>
<dd><p>Molecule associated with this XYZ. In case of multi-frame
XYZ, returns the last frame.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/xyz.py#L148-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.write_file" title="Link to this definition"></a></dt>
<dd><p>Write XYZ file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – File name of output file.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.zeopp">
<span id="pymatgen-io-zeopp-module"></span><h2>pymatgen.io.zeopp module<a class="headerlink" href="#module-pymatgen.io.zeopp" title="Link to this heading"></a></h2>
<p>Module implementing classes and functions to use Zeo++
by Maciej Haranczyk.</p>
<p>If using this module, cite the following paper on Zeo++:
T.F. Willems, C.H. Rycroft, M. Kazi, J.C. Meza, and M. Haranczyk,
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials,
Microporous and Mesoporous Materials, 149 (2012) 134-141.</p>
<section id="zeo-installation-steps">
<h3>Zeo++ Installation Steps:<a class="headerlink" href="#zeo-installation-steps" title="Link to this heading"></a></h3>
<p>A stable version of Zeo++ can be obtained from <a class="reference external" href="https://zeoplusplus.org">https://zeoplusplus.org</a>.
Instructions can be found at <a class="reference external" href="https://www.zeoplusplus.org/download.html">https://www.zeoplusplus.org/download.html</a></p>
</section>
<section id="zeo-post-installation-checking">
<h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-installation-checking" title="Link to this heading"></a></h3>
<ol class="arabic simple">
<li><p>Go to pymatgen/io/tests and run “python test_zeoio.py”
If Zeo++ python bindings are properly installed, the tests should
pass. One or two tests will be skipped.</p></li>
</ol>
<ol class="loweralpha simple" start="2">
<li><p>Go to pymatgen/analysis/defects/tests and run
“python test_point_defects.py”. Lots of tests will be skipped if GULP
is not installed. But there should be no errors.</p></li>
</ol>
</section>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoCssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/zeopp.py#L62-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cssr.Cssr" title="pymatgen.io.cssr.Cssr"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cssr</span></code></a></p>
<p>ZeoCssr adds extra fields to CSSR sites to conform with Zeo++
input CSSR format. The coordinate system is rotated from xyz to zyx.
This change aligns the pivot axis of pymatgen (z-axis) to pivot axis
of Zeo++ (x-axis) for structural modifications.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> – A structure to create ZeoCssr object.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/zeopp.py#L138-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_file" title="Link to this definition"></a></dt>
<dd><p>Reads a CSSR file to a ZeoCssr object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to read from.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ZeoCssr object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/zeopp.py#L100-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_str" title="Link to this definition"></a></dt>
<dd><p>Reads a string representation to a ZeoCssr object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> – A string representation of a ZeoCSSR.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ZeoCssr object.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoVoronoiXYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/zeopp.py#L153-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.xyz.XYZ" title="pymatgen.io.xyz.XYZ"><code class="xref py py-class docutils literal notranslate"><span class="pre">XYZ</span></code></a></p>
<p>Read Voronoi Nodes from XYZ file written by Zeo++.
The sites have an additional column representing the voronoi node radius.
The voronoi node radius is represented by the site property voronoi_radius.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mol</strong> – Input molecule holding the voronoi node information.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/zeopp.py#L192-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file" title="Link to this definition"></a></dt>
<dd><p>Creates XYZ object from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – XYZ filename</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>XYZ object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/zeopp.py#L166-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str" title="Link to this definition"></a></dt>
<dd><p>Creates Zeo++ Voronoi XYZ object from a string.
from_string method of XYZ class is being redefined.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>contents</strong> – String representing Zeo++ Voronoi XYZ file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ZeoVoronoiXYZ object</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.get_free_sphere_params">
<span class="sig-name descname"><span class="pre">get_free_sphere_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L367-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_free_sphere_params" title="Link to this definition"></a></dt>
<dd><p>Analyze the void space in the input structure using voronoi decomposition
Calls Zeo++ for Voronoi decomposition.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – pymatgen Structure</p></li>
<li><p><strong>rad_dict</strong> (<em>optional</em>) – Dictionary of radii of elements in structure.
If not given, Zeo++ default values are used.
Note: Zeo++ uses atomic radii of elements.
For ionic structures, pass rad_dict with ionic radii</p></li>
<li><p><strong>probe_rad</strong> (<em>optional</em>) – Sampling probe radius in Angstroms. Default is
0.1 A</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>voronoi nodes as pymatgen Structure within the
unit cell defined by the lattice of input structure
voronoi face centers as pymatgen Structure within the
unit cell defined by the lattice of input structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes">
<span class="sig-name descname"><span class="pre">get_high_accuracy_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/zeopp.py#L309-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes" title="Link to this definition"></a></dt>
<dd><p>Analyze the void space in the input structure using high accuracy
voronoi decomposition.
Calls Zeo++ for Voronoi decomposition.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – pymatgen Structure</p></li>
<li><p><strong>rad_dict</strong> (<em>optional</em>) – Dictionary of radii of elements in structure.
If not given, Zeo++ default values are used.
Note: Zeo++ uses atomic radii of elements.
For ionic structures, pass rad_dict with ionic radii</p></li>
<li><p><strong>probe_rad</strong> (<em>optional</em>) – Sampling probe radius in Angstroms.
Default is 0.1 A</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>voronoi nodes as pymatgen Structure within the
unit cell defined by the lattice of input structure
voronoi face centers as pymatgen Structure within the
unit cell defined by the lattice of input structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.zeopp.get_voronoi_nodes">
<span class="sig-name descname"><span class="pre">get_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L219-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_voronoi_nodes" title="Link to this definition"></a></dt>
<dd><p>Analyze the void space in the input structure using voronoi decomposition
Calls Zeo++ for Voronoi decomposition.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – pymatgen Structure</p></li>
<li><p><strong>rad_dict</strong> (<em>optional</em>) – Dictionary of radii of elements in structure.
If not given, Zeo++ default values are used.
Note: Zeo++ uses atomic radii of elements.
For ionic structures, pass rad_dict with ionic radii</p></li>
<li><p><strong>probe_rad</strong> (<em>optional</em>) – Sampling probe radius in Angstroms. Default is
0.1 A</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>voronoi nodes as pymatgen Structure within the unit cell defined by the lattice of
input structure voronoi face centers as pymatgen Structure within the unit cell
defined by the lattice of input structure</p>
</dd>
</dl>
</dd></dl>
</section>
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