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<div class="local-toc"><ul>
<li><a class="reference internal" href="#">pymatgen.io.aims package</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.aims.inputs">pymatgen.io.aims.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsControlIn"><code class="docutils literal notranslate"><span class="pre">AimsControlIn</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsControlIn._parameters"><code class="docutils literal notranslate"><span class="pre">AimsControlIn._parameters</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.get_content()</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsControlIn.parameters"><code class="docutils literal notranslate"><span class="pre">AimsControlIn.parameters</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube"><code class="docutils literal notranslate"><span class="pre">AimsCube</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.type"><code class="docutils literal notranslate"><span class="pre">AimsCube.type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.origin"><code class="docutils literal notranslate"><span class="pre">AimsCube.origin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.edges"><code class="docutils literal notranslate"><span class="pre">AimsCube.edges</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.points"><code class="docutils literal notranslate"><span class="pre">AimsCube.points</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.spin_state"><code class="docutils literal notranslate"><span class="pre">AimsCube.spin_state</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.kpoint"><code class="docutils literal notranslate"><span class="pre">AimsCube.kpoint</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.filename"><code class="docutils literal notranslate"><span class="pre">AimsCube.filename</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.format"><code class="docutils literal notranslate"><span class="pre">AimsCube.format</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.elf_type"><code class="docutils literal notranslate"><span class="pre">AimsCube.elf_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsCube.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.control_block"><code class="docutils literal notranslate"><span class="pre">AimsCube.control_block</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">AimsCube.edges</span></code></a></li>
<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">AimsCube.elf_type</span></code></a></li>
<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">AimsCube.filename</span></code></a></li>
<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">AimsCube.format</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsCube.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsCube.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">AimsCube.kpoint</span></code></a></li>
<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">AimsCube.origin</span></code></a></li>
<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">AimsCube.points</span></code></a></li>
<li><a class="reference internal" href="#id7"><code class="docutils literal notranslate"><span class="pre">AimsCube.spin_state</span></code></a></li>
<li><a class="reference internal" href="#id8"><code class="docutils literal notranslate"><span class="pre">AimsCube.type</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn._content"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn._content</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn._structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn._structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.content"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.content</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.get_header"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.get_header()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.structure</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.data"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.label"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.label</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#id9"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.element"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.element</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_file()</span></code></a></li>
<li><a class="reference internal" href="#id10"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.label</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_structure()</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput"><code class="docutils literal notranslate"><span class="pre">AimsOutput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.aims_version"><code class="docutils literal notranslate"><span class="pre">AimsOutput.aims_version</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.all_forces"><code class="docutils literal notranslate"><span class="pre">AimsOutput.all_forces</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsOutput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.band_gap"><code class="docutils literal notranslate"><span class="pre">AimsOutput.band_gap</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.cbm"><code class="docutils literal notranslate"><span class="pre">AimsOutput.cbm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.completed"><code class="docutils literal notranslate"><span class="pre">AimsOutput.completed</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.fermi_energy"><code class="docutils literal notranslate"><span class="pre">AimsOutput.fermi_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.final_energy"><code class="docutils literal notranslate"><span class="pre">AimsOutput.final_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.final_structure"><code class="docutils literal notranslate"><span class="pre">AimsOutput.final_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.forces"><code class="docutils literal notranslate"><span class="pre">AimsOutput.forces</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsOutput.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.from_outfile"><code class="docutils literal notranslate"><span class="pre">AimsOutput.from_outfile()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.from_str"><code class="docutils literal notranslate"><span class="pre">AimsOutput.from_str()</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.initial_structure"><code class="docutils literal notranslate"><span class="pre">AimsOutput.initial_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.metadata"><code class="docutils literal notranslate"><span class="pre">AimsOutput.metadata</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.n_images"><code class="docutils literal notranslate"><span class="pre">AimsOutput.n_images</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.stress"><code class="docutils literal notranslate"><span class="pre">AimsOutput.stress</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.stresses"><code class="docutils literal notranslate"><span class="pre">AimsOutput.stresses</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.structure_summary"><code class="docutils literal notranslate"><span class="pre">AimsOutput.structure_summary</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.outputs.AimsOutput.structures"><code class="docutils literal notranslate"><span class="pre">AimsOutput.structures</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#module-pymatgen.io.aims.parsers">pymatgen.io.aims.parsers module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.E_f</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.cbm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.converged"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.converged</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.coords"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.dielectric_tensor</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.dipole</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.direct_gap</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.electronic_temperature</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.energy"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.forces"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.forces</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.free_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.gap"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.gap</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.hirshfeld_charges</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.hirshfeld_dipole</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.hirshfeld_volumes</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.initial_lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.initial_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.is_metallic</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.k_points</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.magmom</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_charges"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.mulliken_charges</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_spins"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.mulliken_spins</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_bands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_iter</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.n_spins</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.polarization</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.results"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.results</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.species"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.species</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stress"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.stress</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.stresses</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.structure"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.vbm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities"><code class="docutils literal notranslate"><span class="pre">AimsOutCalcChunk.velocities</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk.lines"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk.lines</span></code></a></li>
<li><a class="reference internal" href="#id11"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk.lines</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar"><code class="docutils literal notranslate"><span class="pre">AimsOutChunk.parse_scalar()</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.aims_uuid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.build_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.c_compiler</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.commit_hash</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.electronic_temperature</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.fortran_compiler</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.header_summary</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.initial_charges</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.initial_lattice</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.initial_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.is_md</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.is_relaxation</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.k_points</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.lines</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.linked_against</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.metadata_summary</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_bands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_electrons</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins"><code class="docutils literal notranslate"><span class="pre">AimsOutHeaderChunk.n_spins</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsParseError"><code class="docutils literal notranslate"><span class="pre">AimsParseError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.ParseError"><code class="docutils literal notranslate"><span class="pre">ParseError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.check_convergence"><code class="docutils literal notranslate"><span class="pre">check_convergence()</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.get_header_chunk"><code class="docutils literal notranslate"><span class="pre">get_header_chunk()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.aims.parsers.get_lines"><code class="docutils literal notranslate"><span class="pre">get_lines()</span></code></a></li>
<li><a class="reference internal" href="#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><a class="reference internal" href="#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><a class="reference internal" href="#pymatgen.io.aims.parsers.read_aims_output"><code class="docutils literal notranslate"><span class="pre">read_aims_output()</span></code></a></li>
<li><a class="reference internal" href="#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>
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<section id="module-pymatgen.io.aims">
<span id="pymatgen-io-aims-package"></span><h1>pymatgen.io.aims package<a class="headerlink" href="#module-pymatgen.io.aims" title="Link to this heading"></a></h1>
<p>IO interface for FHI-aims.</p>
<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.aims.sets.html">pymatgen.io.aims.sets package</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.aims.sets.html#submodules">Submodules</a></li>
<li class="toctree-l2"><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-l3"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l3"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l3"><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-l2"><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-l3"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l3"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l3"><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-l2"><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-l3"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l3"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l3"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l3"><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-l4"><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-l4"><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-l4"><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-l2"><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-l3"><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-l4"><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-l4"><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-l4"><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-l4"><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-l4"><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-l3"><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-l4"><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-l4"><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-l4"><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>
</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.aims.inputs">
<span id="pymatgen-io-aims-inputs-module"></span><h2>pymatgen.io.aims.inputs module<a class="headerlink" href="#module-pymatgen.io.aims.inputs" title="Link to this heading"></a></h2>
<p>Classes for reading/manipulating/writing FHI-aims input files.</p>
<p>Works for aims cube objects, geometry.in and control.in</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></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/aims/inputs.py#L447-L733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" 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 FHI-aims control.in file.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn._parameters">
<span class="sig-name descname"><span class="pre">_parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn._parameters" title="Link to this definition"></a></dt>
<dd><p>The parameters dictionary containing all input
flags (key) and values for the control.in file</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Any]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.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/aims/inputs.py#L713-L719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary representation of the geometry.in file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.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/aims/inputs.py#L721-L733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
<dd><p>Initialize from 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><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The MontyEncoded dictionary</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The AimsControlIn for dct</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str">
<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</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">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</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">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/inputs.py#L522-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
<dd><p>Get the string needed to add a parameter to the control.in 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>key</strong> (<em>str</em>) – The name of the input flag</p></li>
<li><p><strong>value</strong> (<em>Any</em>) – The value to be set for the flag</p></li>
<li><p><strong>fmt</strong> (<em>str</em>) – The format string to apply to the value</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The line to add to the control.in file</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_content">
<span class="sig-name descname"><span class="pre">get_content</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 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.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</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">directory</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 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">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/inputs.py#L537-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
<dd><p>Get the content of the 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><em> | </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure to write the input
file for</p></li>
<li><p><strong>verbose_header</strong> (<em>bool</em>) – If True print the input option dictionary</p></li>
<li><p><strong>directory</strong> – str | Path | None = The directory for the calculation,</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The content of the file for a given structure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_species_block">
<span class="sig-name descname"><span class="pre">get_species_block</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 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.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</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">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></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</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 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">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/inputs.py#L688-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
<dd><p>Get the basis set information for 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 class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The structure to get the basis set information for</p></li>
<li><p><strong>basis_set</strong> (<em>str</em><em> | </em><em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>]</em>) – a name of a basis set (<cite>light</cite>, <cite>tight</cite>…) or a mapping from site labels to basis set names.
The name of a basis set can either correspond to the subfolder in <cite>defaults_2020</cite> folder
or be a full path from the <cite>FHI-aims/species_defaults</cite> directory.</p></li>
<li><p><strong>species_dir</strong> (<em>str</em><em> | </em><em>Path</em><em> | </em><em>None</em>) – The base species directory</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The block to add to the control.in file for the species</p>
</dd>
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ValueError</strong> – If a file for the species is not found</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.parameters">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.parameters" title="Link to this definition"></a></dt>
<dd><p>The dictionary of input parameters for control.in.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.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">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 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.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <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">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">verbose_header</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">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">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/aims/inputs.py#L646-L686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
<dd><p>Write the control.in 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><em> | </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure to write the input
file for</p></li>
<li><p><strong>directory</strong> (<em>str</em><em> or </em><em>Path</em>) – The directory to write the control.in file.
If None use cwd</p></li>
<li><p><strong>verbose_header</strong> (<em>bool</em>) – If True print the input option dictionary</p></li>
<li><p><strong>overwrite</strong> (<em>bool</em>) – If True allow to overwrite existing files</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 a file must be overwritten and overwrite is False</p></li>
<li><p><strong>ValueError</strong> – If k-grid is not provided for the periodic structures</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <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/aims/inputs.py#L280-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" 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 FHI-aims cubes.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.type">
<span class="sig-name descname"><span class="pre">type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.type" title="Link to this definition"></a></dt>
<dd><p>The value to be outputted as a cube file</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.aims.inputs.AimsCube.origin">
<span class="sig-name descname"><span class="pre">origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.origin" title="Link to this definition"></a></dt>
<dd><p>The origin of the cube</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[float] or tuple[float, float, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.edges">
<span class="sig-name descname"><span class="pre">edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.edges" title="Link to this definition"></a></dt>
<dd><p>Specifies the edges of a cube: dx, dy, dz
dx (float): The length of the step in the x direction
dy (float): The length of the step in the y direction
dx (float): The length of the step in the x direction</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[Sequence[float]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.points">
<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.points" title="Link to this definition"></a></dt>
<dd><p>The number of points
along each edge</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[int] or tuple[int, int, int]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.spin_state">
<span class="sig-name descname"><span class="pre">spin_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.spin_state" title="Link to this definition"></a></dt>
<dd><p>The spin-channel to use either 1 or 2</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.aims.inputs.AimsCube.kpoint">
<span class="sig-name descname"><span class="pre">kpoint</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.kpoint" title="Link to this definition"></a></dt>
<dd><p>The k-point to use (the index of the list printed from
<cite>output k_point_list</cite>)</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.aims.inputs.AimsCube.filename">
<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.filename" title="Link to this definition"></a></dt>
<dd><p>The filename to use</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.aims.inputs.AimsCube.format">
<span class="sig-name descname"><span class="pre">format</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.format" title="Link to this definition"></a></dt>
<dd><p>The format to output the cube file in: cube, gOpenMol, or xsf</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.aims.inputs.AimsCube.elf_type">
<span class="sig-name descname"><span class="pre">elf_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.elf_type" title="Link to this definition"></a></dt>
<dd><p>The type of electron localization function to use (
see FHI-aims manual)</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 method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.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/aims/inputs.py#L405-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary representation of the geometry.in file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.control_block">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_block</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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.control_block" title="Link to this definition"></a></dt>
<dd><p>The block of text for the control.in file of the Cube.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id0">
<span class="sig-name descname"><span class="pre">edges</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">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id1">
<span class="sig-name descname"><span class="pre">elf_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><em class="property"><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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id2">
<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><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">None</span></em><em class="property"><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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id3">
<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cube'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.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/aims/inputs.py#L421-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
<dd><p>Initialize from 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><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The MontyEncoded dictionary</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>AimsCube</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id4">
<span class="sig-name descname"><span class="pre">kpoint</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><em class="property"><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/aims/inputs.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></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id5">
<span class="sig-name descname"><span class="pre">origin</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">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">Tuple3Floats</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.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">points</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><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.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">spin_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><em class="property"><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/aims/inputs.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">type</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/aims/inputs.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>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</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">_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 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.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</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/aims/inputs.py#L39-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" 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>Representation of an aims geometry.in file.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn._content">
<span class="sig-name descname"><span class="pre">_content</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._content" title="Link to this definition"></a></dt>
<dd><p>The content of the input file</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.aims.inputs.AimsGeometryIn._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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._structure" title="Link to this definition"></a></dt>
<dd><p>The structure or molecule
representation of the file</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> | <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.aims.inputs.AimsGeometryIn.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/aims/inputs.py#L227-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary representation of the geometry.in file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.content">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">content</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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.content" title="Link to this definition"></a></dt>
<dd><p>Access the contents of the file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.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/aims/inputs.py#L236-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
<dd><p>Initialize from 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><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The MontyEncoded dictionary of the AimsGeometryIn object</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The input object represented by the dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.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 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/aims/inputs.py#L126-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
<dd><p>Create an AimsGeometryIn from an input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filepath</strong> (<em>str</em><em> | </em><em>Path</em>) – The path to the input file (either plain text of gzipped)</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The input object represented in the file</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.aims.inputs.AimsGeometryIn" title="pymatgen.io.aims.inputs.AimsGeometryIn">AimsGeometryIn</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.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/aims/inputs.py#L52-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
<dd><p>Create an input from the content of an input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>contents</strong> (<em>str</em>) – The content of the file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The AimsGeometryIn file for the string contents</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.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 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.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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/inputs.py#L140-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
<dd><p>Construct an input file from an input 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> (<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.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The structure for the file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The input object for the 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.io.aims.inputs.AimsGeometryIn" title="pymatgen.io.aims.inputs.AimsGeometryIn">AimsGeometryIn</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.get_header">
<span class="sig-name descname"><span class="pre">get_header</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">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/inputs.py#L193-L207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.get_header" title="Link to this definition"></a></dt>
<dd><p>A header of geometry.in 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>) – A name of the file for the header</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.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><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.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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.structure" title="Link to this definition"></a></dt>
<dd><p>Access structure for the file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.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">directory</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 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">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">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/aims/inputs.py#L209-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
<dd><p>Write the geometry.in 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>directory</strong> (<em>str</em><em> | </em><em>Path</em><em> | </em><em>None</em>) – The directory to write the geometry.in file</p></li>
<li><p><strong>overwrite</strong> (<em>bool</em>) – If True allow to overwrite existing files</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsSpeciesFile</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><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>, <em class="sig-param"><span class="n"><span class="pre">label</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/aims/inputs.py#L736-L847"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" 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>An FHI-aims single species’ defaults file.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.data" title="Link to this definition"></a></dt>
<dd><p>A string of the complete species defaults file</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.aims.inputs.AimsSpeciesFile.label">
<span class="sig-name descname"><span class="pre">label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.label" title="Link to this definition"></a></dt>
<dd><p>A string representing the name of species</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 method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.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/aims/inputs.py#L835-L842"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict" title="Link to this definition"></a></dt>
<dd><p>Dictionary representation of the species’ defaults file.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id9">
<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">str</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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.element">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.element" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.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/aims/inputs.py#L844-L847"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict" title="Link to this definition"></a></dt>
<dd><p>Deserialization of the AimsSpeciesFile object</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_element_and_basis_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</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">basis</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></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</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 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">label</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"><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/aims/inputs.py#L769-L818"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name" title="Link to this definition"></a></dt>
<dd><p>Initialize from element and basis names.</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>element</strong> (<em>str</em>) – the element name (not to confuse with the species)</p></li>
<li><p><strong>basis</strong> (<em>str</em>) – the directory in which the species’ defaults file is located relative to the
root <cite>species_defaults</cite> (or <cite>species_defaults/defaults_2020</cite>) directory.`.</p></li>
<li><p><strong>label</strong> (<em>str</em>) – A string representing the name of species. If not specified,
then equal to element</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>AimsSpeciesFile</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.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">label</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"><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/aims/inputs.py#L755-L767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file" title="Link to this definition"></a></dt>
<dd><p>Initialize from 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> (<em>str</em>) – The filename of the species’ defaults file</p></li>
<li><p><strong>label</strong> (<em>str</em>) – A string representing the name of species</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>AimsSpeciesFile</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id10">
<span class="sig-name descname"><span class="pre">label</span></span><em class="property"><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">None</span></em><em class="property"><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/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" 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.aims.inputs.SpeciesDefaults">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesDefaults</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</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">basis_set</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">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></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</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 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">elements</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/aims/inputs.py#L850-L938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A list containing a set of species’ defaults objects with
methods to read and write them to 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>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – a list of labels, for which to build species’ defaults</p></li>
<li><p><strong>basis_set</strong> (<em>str</em><em> | </em><em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>]</em>) – a name of a basis set (<cite>light</cite>, <cite>tight</cite>…) or a mapping from site labels to basis set names.
The name of a basis set can either correspond to the subfolder in <cite>defaults_2020</cite> folder
or be a full path from the <cite>FHI-aims/species_defaults</cite> directory.</p></li>
<li><p><strong>species_dir</strong> (<em>str</em><em> | </em><em>Path</em><em> | </em><em>None</em>) – The base species directory</p></li>
<li><p><strong>elements</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>] </em><em>| </em><em>None</em>) – a mapping from site labels to elements. If some label is not in this mapping,
it coincides with an element.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.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"><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="pymatgen.io.aims.inputs.SpeciesDefaults"><span class="pre">SpeciesDefaults</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/inputs.py#L935-L938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict" title="Link to this definition"></a></dt>
<dd><p>Deserialization of the SpeciesDefaults object</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.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">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 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.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</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">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></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</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 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/aims/inputs.py#L908-L923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure" title="Link to this definition"></a></dt>
<dd><p>Initialize species defaults from a structure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.to_dict">
<span class="sig-name descname"><span class="pre">to_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/aims/inputs.py#L925-L933"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict" title="Link to this definition"></a></dt>
<dd><p>Dictionary representation of the species’ defaults</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.aims.outputs">
<span id="pymatgen-io-aims-outputs-module"></span><h2>pymatgen.io.aims.outputs module<a class="headerlink" href="#module-pymatgen.io.aims.outputs" title="Link to this heading"></a></h2>
<p>A representation of FHI-aims output (based on ASE output parser).</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</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">metadata</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>, <em class="sig-param"><span class="n"><span class="pre">structure_summary</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/outputs.py#L33-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput" 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 main output file for FHI-aims.</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>results</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a><em> or </em><em>Sequence</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a><em>]</em>) – A list
of all images in an output file</p></li>
<li><p><strong>metadata</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The metadata of the executable used to perform
the calculation</p></li>
<li><p><strong>structure_summary</strong> (<em>Dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The summary of the starting
atomic structure.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.aims_version">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_version</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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.aims_version" title="Link to this definition"></a></dt>
<dd><p>The version of FHI-aims used for the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.all_forces">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_forces</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">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.all_forces" title="Link to this definition"></a></dt>
<dd><p>The forces for all images in the calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.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/aims/outputs.py#L55-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.as_dict" title="Link to this definition"></a></dt>
<dd><p>Create a dict representation of the outputs for MSONable.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.band_gap">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_gap</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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.band_gap" title="Link to this definition"></a></dt>
<dd><p>The band gap for the final structure in the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.cbm">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.cbm" title="Link to this definition"></a></dt>
<dd><p>The LUMO level for the final structure in the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.completed">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.completed" title="Link to this definition"></a></dt>
<dd><p>Did the calculation complete.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.direct_band_gap">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_band_gap</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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.direct_band_gap" title="Link to this definition"></a></dt>
<dd><p>The direct band gap for the final structure in the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.fermi_energy">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fermi_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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.fermi_energy" title="Link to this definition"></a></dt>
<dd><p>The Fermi energy for the final structure in the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_energy" title="Link to this definition"></a></dt>
<dd><p>The total energy for the final structure in the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.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><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><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.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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_structure" title="Link to this definition"></a></dt>
<dd><p>The final structure for the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.forces">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</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">Vector3D</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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.forces" title="Link to this definition"></a></dt>
<dd><p>The forces for the final image of the calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.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/aims/outputs.py#L97-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_dict" title="Link to this definition"></a></dt>
<dd><p>Construct an AimsOutput 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><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – The dictionary used to create AimsOutput</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>AimsOutput</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.from_outfile">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outfile</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/aims/outputs.py#L67-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_outfile" title="Link to this definition"></a></dt>
<dd><p>Construct an AimsOutput from an output file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>outfile</strong> – str | Path: The aims.out file to parse</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The AimsOutput object for the output file</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.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">content</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/aims/outputs.py#L82-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_str" title="Link to this definition"></a></dt>
<dd><p>Construct an AimsOutput from an output file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>content</strong> (<em>str</em>) – The content of the aims.out file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The AimsOutput for the output file content</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.get_results_for_image">
<span class="sig-name descname"><span class="pre">get_results_for_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">image_ind</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"><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.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/aims/outputs.py#L117-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.get_results_for_image" title="Link to this definition"></a></dt>
<dd><p>Get the results dictionary for a particular image or slice of images.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>image_ind</strong> (<em>int</em>) – The index of the image to get the results for</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The results of the image with index images_ind</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.initial_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_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><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.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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.initial_structure" title="Link to this definition"></a></dt>
<dd><p>The initial structure for the calculations.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.metadata">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata</span></span><em class="property"><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.metadata" title="Link to this definition"></a></dt>
<dd><p>The system metadata.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.n_images">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_images</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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.n_images" title="Link to this definition"></a></dt>
<dd><p>The number of images in results.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.stress">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stress" title="Link to this definition"></a></dt>
<dd><p>The stress for the final image of the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.stresses">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</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">Matrix3D</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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stresses" title="Link to this definition"></a></dt>
<dd><p>The atomic virial stresses for the final image of the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.structure_summary">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_summary</span></span><em class="property"><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structure_summary" title="Link to this definition"></a></dt>
<dd><p>The summary of the material/molecule that the calculations represent.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.structures">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</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><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.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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structures" title="Link to this definition"></a></dt>
<dd><p>All images in the output file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.vbm">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</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/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.vbm" title="Link to this definition"></a></dt>
<dd><p>The HOMO level for the final structure in the calculation.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.aims.parsers">
<span id="pymatgen-io-aims-parsers-module"></span><h2>pymatgen.io.aims.parsers module<a class="headerlink" href="#module-pymatgen.io.aims.parsers" title="Link to this heading"></a></h2>
<p>AIMS output parser, taken from ASE with modifications.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutCalcChunk</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>, <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"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</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/aims/parsers.py#L453-L987"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="pymatgen.io.aims.parsers.AimsOutChunk"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsOutChunk</span></code></a></p>
<p>A part of the aims.out file corresponding to a single structure.</p>
<p>Construct the AimsOutCalcChunk.</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</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – The lines used for the structure</p></li>
<li><p><strong>header</strong> (<em>.AimsOutHeaderChunk</em>) – A summary of the relevant information from
the aims.out header</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_f</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f" title="Link to this definition"></a></dt>
<dd><p>The Fermi energy.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm" title="Link to this definition"></a></dt>
<dd><p>The conduction band minimnum.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.converged">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.converged" title="Link to this definition"></a></dt>
<dd><p>True if the calculation is converged.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.coords">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</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">Vector3D</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.coords" title="Link to this definition"></a></dt>
<dd><p>The cartesian coordinates of the atoms.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor" title="Link to this definition"></a></dt>
<dd><p>The dielectric tensor from the aims.out file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole" title="Link to this definition"></a></dt>
<dd><p>The electric dipole moment from the aims.out file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_gap</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap" title="Link to this definition"></a></dt>
<dd><p>The direct bandgap.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature" title="Link to this definition"></a></dt>
<dd><p>The electronic temperature for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.energy" title="Link to this definition"></a></dt>
<dd><p>The energy from the aims.out file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.forces">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.forces" title="Link to this definition"></a></dt>
<dd><p>The forces from the aims.out file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">free_energy</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy" title="Link to this definition"></a></dt>
<dd><p>The free energy of the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.gap">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.gap" title="Link to this definition"></a></dt>
<dd><p>The band gap.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_atomic_dipoles</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">Vector3D</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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles" title="Link to this definition"></a></dt>
<dd><p>The Hirshfeld atomic dipoles of the system.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_charges</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">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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges" title="Link to this definition"></a></dt>
<dd><p>The Hirshfeld charges of the system.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole" title="Link to this definition"></a></dt>
<dd><p>The Hirshfeld dipole of the system.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_volumes</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">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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes" title="Link to this definition"></a></dt>
<dd><p>The Hirshfeld atomic dipoles of the system.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_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><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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice" title="Link to this definition"></a></dt>
<dd><p>The initial Lattice of the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_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><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.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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure" title="Link to this definition"></a></dt>
<dd><p>The initial structure for the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metallic</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic" title="Link to this definition"></a></dt>
<dd><p>Is the system is metallic.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</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">float</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights" title="Link to this definition"></a></dt>
<dd><p>The k-point weights for the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</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">Vector3D</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points" title="Link to this definition"></a></dt>
<dd><p>All k-points listed in the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice" title="Link to this definition"></a></dt>
<dd><p>The Lattice object for the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmom</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom" title="Link to this definition"></a></dt>
<dd><p>The magnetic moment of the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_charges">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mulliken_charges</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">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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_charges" title="Link to this definition"></a></dt>
<dd><p>The Mulliken charges of the system</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_spins">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mulliken_spins</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">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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_spins" title="Link to this definition"></a></dt>
<dd><p>The Mulliken spins of the system</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms" title="Link to this definition"></a></dt>
<dd><p>The number of atoms in the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands" title="Link to this definition"></a></dt>
<dd><p>The number of Kohn-Sham states for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons" title="Link to this definition"></a></dt>
<dd><p>The number of electrons for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_iter</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter" title="Link to this definition"></a></dt>
<dd><p>The number of steps needed to converge the SCF cycle for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points" title="Link to this definition"></a></dt>
<dd><p>The number of k_ppoints for the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins" title="Link to this definition"></a></dt>
<dd><p>The number of spin channels for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization" title="Link to this definition"></a></dt>
<dd><p>The polarization vector from the aims.out file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.results">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><em class="property"><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.results" title="Link to this definition"></a></dt>
<dd><p>Convert an AimsOutChunk to a Results Dictionary.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.species">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.species" title="Link to this definition"></a></dt>
<dd><p>The list of atomic symbols for all atoms in the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.stress">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stress" title="Link to this definition"></a></dt>
<dd><p>The stress from the aims.out file and convert to kBar.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses" title="Link to this definition"></a></dt>
<dd><p>The stresses from the aims.out file and convert to kBar.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.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><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.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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.structure" title="Link to this definition"></a></dt>
<dd><p>The pytmagen SiteCollection of the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm" title="Link to this definition"></a></dt>
<dd><p>The valance band maximum.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</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">Vector3D</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities" title="Link to this definition"></a></dt>
<dd><p>The velocities of the atoms.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre"><factory></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/aims/parsers.py#L66-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk" 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 class for AimsOutChunks.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.lines">
<span class="sig-name descname"><span class="pre">lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.lines" title="Link to this definition"></a></dt>
<dd><p>The list of all lines in the chunk</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id11">
<span class="sig-name descname"><span class="pre">lines</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar">
<span class="sig-name descname"><span class="pre">parse_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property</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 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/aims/parsers.py#L109-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar" title="Link to this definition"></a></dt>
<dd><p>Parse a scalar property from the chunk.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>property</strong> (<em>str</em>) – The property key to parse</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The scalar value of the property or None if not found</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for">
<span class="sig-name descname"><span class="pre">reverse_search_for</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</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">line_start</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">0</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">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/parsers.py#L76-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for" title="Link to this definition"></a></dt>
<dd><p>Find the last time one of the keys appears in self.lines.</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>keys</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – The key strings to search for in self.lines</p></li>
<li><p><strong>line_start</strong> (<em>int</em>) – The lowest index to search for in self.lines</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The last time one of the keys appears in self.lines</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.search_for_all">
<span class="sig-name descname"><span class="pre">search_for_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</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">line_start</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">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_end</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><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><span class="pre">int</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/aims/parsers.py#L92-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.search_for_all" title="Link to this definition"></a></dt>
<dd><p>Find the all times the key appears in self.lines.</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> (<em>str</em>) – The key string to search for in self.lines</p></li>
<li><p><strong>line_start</strong> (<em>int</em>) – The first line to start the search from</p></li>
<li><p><strong>line_end</strong> (<em>int</em>) – The last line to end the search at</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>All times the key appears in the lines</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutHeaderChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_cache:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre"><factory></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/aims/parsers.py#L127-L450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="pymatgen.io.aims.parsers.AimsOutChunk"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsOutChunk</span></code></a></p>
<p>The header of the aims.out file containing general information.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_uuid</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid" title="Link to this definition"></a></dt>
<dd><p>The aims-uuid for the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">build_type</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type" title="Link to this definition"></a></dt>
<dd><p>The optional build flags passed to cmake.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler</span></span><em class="property"><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">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler" title="Link to this definition"></a></dt>
<dd><p>The C compiler used to make FHI-aims.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler_flags</span></span><em class="property"><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">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags" title="Link to this definition"></a></dt>
<dd><p>The C compiler flags used to make FHI-aims.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">commit_hash</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash" title="Link to this definition"></a></dt>
<dd><p>The commit hash for the FHI-aims version.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature" title="Link to this definition"></a></dt>
<dd><p>The electronic temperature for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler</span></span><em class="property"><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">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler" title="Link to this definition"></a></dt>
<dd><p>The fortran compiler used to make FHI-aims.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler_flags</span></span><em class="property"><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">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags" title="Link to this definition"></a></dt>
<dd><p>The fortran compiler flags used to make FHI-aims.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_summary</span></span><em class="property"><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary" title="Link to this definition"></a></dt>
<dd><p>Dictionary summarizing the information inside the header.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_charges</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">float</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges" title="Link to this definition"></a></dt>
<dd><p>The initial charges for the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_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><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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice" title="Link to this definition"></a></dt>
<dd><p>The initial lattice vectors from the aims.out file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_magnetic_moments</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">float</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments" title="Link to this definition"></a></dt>
<dd><p>The initial magnetic Moments.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_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><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.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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure" title="Link to this definition"></a></dt>
<dd><p>The initial structure.</p>
<p>Using the FHI-aims output file recreate the initial structure for
the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_md</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md" title="Link to this definition"></a></dt>
<dd><p>Is the output for a molecular dynamics calculation?</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_relaxation</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation" title="Link to this definition"></a></dt>
<dd><p>Is the output for a relaxation?</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</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">float</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights" title="Link to this definition"></a></dt>
<dd><p>The k-point weights for the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</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">Vector3D</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points" title="Link to this definition"></a></dt>
<dd><p>All k-points listed in the calculation.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines">
<span class="sig-name descname"><span class="pre">lines</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linked_against</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against" title="Link to this definition"></a></dt>
<dd><p>All libraries used to link the FHI-aims executable.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata_summary</span></span><em class="property"><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">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="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">None</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary" title="Link to this definition"></a></dt>
<dd><p>Dictionary containing all metadata for FHI-aims build.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms" title="Link to this definition"></a></dt>
<dd><p>The number of atoms for the material.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands" title="Link to this definition"></a></dt>
<dd><p>The number of Kohn-Sham states for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons" title="Link to this definition"></a></dt>
<dd><p>The number of electrons for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points" title="Link to this definition"></a></dt>
<dd><p>The number of k_ppoints for the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins" title="Link to this definition"></a></dt>
<dd><p>The number of spin channels for the chunk.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">version_number</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/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number" title="Link to this definition"></a></dt>
<dd><p>The commit hash for the FHI-aims version.</p>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsParseError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsParseError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</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/aims/parsers.py#L38-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsParseError" 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>Exception raised if an error occurs when parsing an Aims output file.</p>
<p>Initialize the error with the message, message.</p>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.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/aims/parsers.py#L34-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.ParseError" 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>Parse error during reading of a file.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.check_convergence">
<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chunks</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><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="pymatgen.io.aims.parsers.AimsOutCalcChunk"><span class="pre">AimsOutCalcChunk</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</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">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/parsers.py#L1085-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.check_convergence" title="Link to this definition"></a></dt>
<dd><p>Check if the aims output file is for a converged calculation.</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>chunks</strong> (<em>list</em><em>[</em><em>.AimsOutCalcChunk</em><em>]</em>) – The list of chunks for the aims calculations</p></li>
<li><p><strong>non_convergence_ok</strong> (<em>bool</em>) – True if it is okay for the calculation to not be converged</p></li>
<li><p><strong>chunks</strong> – list[AimsOutCalcChunk]:</p></li>
<li><p><strong>non_convergence_ok</strong> – bool: (Default value = False)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the calculation is converged</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_aims_out_chunks">
<span class="sig-name descname"><span class="pre">get_aims_out_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</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">TextIOWrapper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_chunk</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</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">Generator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/parsers.py#L1032-L1082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_aims_out_chunks" title="Link to this definition"></a></dt>
<dd><p>Yield unprocessed chunks (header, lines) for each AimsOutChunk image.</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>content</strong> (<em>str</em><em> or </em><em>TextIOWrapper</em>) – the content to parse</p></li>
<li><p><strong>header_chunk</strong> (<a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><em>AimsOutHeaderChunk</em></a>) – The AimsOutHeader for the calculation</p></li>
</ul>
</dd>
<dt class="field-even">Yields<span class="colon">:</span></dt>
<dd class="field-even"><p>The next AimsOutChunk</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_header_chunk">
<span class="sig-name descname"><span class="pre">get_header_chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</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">TextIOWrapper</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.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/aims/parsers.py#L1004-L1029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_header_chunk" title="Link to this definition"></a></dt>
<dd><p>Get the header chunk for an output.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>content</strong> (<em>str</em><em> or </em><em>TextIOWrapper</em>) – the content to parse</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The AimsHeaderChunk of the file</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_lines">
<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</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">TextIOWrapper</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><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/aims/parsers.py#L990-L1001"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_lines" title="Link to this definition"></a></dt>
<dd><p>Get a list of lines from a str or file of content.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>content</strong> – the content of the file to parse</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The list of lines</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_header_info">
<span class="sig-name descname"><span class="pre">read_aims_header_info</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">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">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><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">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">str</span><span class="p"><span class="pre">]</span></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/aims/parsers.py#L1117-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info" title="Link to this definition"></a></dt>
<dd><p>Read the FHI-aims header information.</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> or </em><em>Path</em>) – The file to read</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The metadata for the header of the aims calculation</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_header_info_from_content">
<span class="sig-name descname"><span class="pre">read_aims_header_info_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</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">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">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="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </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><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/aims/parsers.py#L1102-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info_from_content" title="Link to this definition"></a></dt>
<dd><p>Read the FHI-aims header information.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>content</strong> (<em>str</em>) – The content of the output file to check</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The metadata for the header of the aims calculation</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_output">
<span class="sig-name descname"><span class="pre">read_aims_output</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">index</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">slice</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">non_convergence_ok</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"><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.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">Sequence</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="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.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/aims/parsers.py#L1170-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output" title="Link to this definition"></a></dt>
<dd><p>Import FHI-aims output files with all data available.</p>
<p>Includes all structures for relaxations and MD runs with FHI-aims</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><em> or </em><em>Path</em>) – The file to read</p></li>
<li><p><strong>index</strong> (<em>int</em><em> or </em><em>slice</em>) – The index of the images to read</p></li>
<li><p><strong>non_convergence_ok</strong> (<em>bool</em>) – True if the calculations do not have to be converged</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The list of images to get</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_output_from_content">
<span class="sig-name descname"><span class="pre">read_aims_output_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</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">index</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">slice</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">non_convergence_ok</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"><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.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">Sequence</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="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.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/aims/parsers.py#L1145-L1167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output_from_content" title="Link to this definition"></a></dt>
<dd><p>Read and aims output file from the content of 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>content</strong> (<em>str</em>) – The content of the file to read</p></li>
<li><p><strong>index</strong> – int | slice: (Default value = -1)</p></li>
<li><p><strong>non_convergence_ok</strong> – bool: (Default value = False)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The list of images to get</p>
</dd>
</dl>
</dd></dl>
</section>
</section>
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