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<li><a class="reference internal" href="#">pymatgen.io.pwmat package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.pwmat.inputs">pymatgen.io.pwmat.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractor"><code class="docutils literal notranslate"><span class="pre">ACExtractor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_coords"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_lattice"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_lattice()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_magmoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_n_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_types"><code class="docutils literal notranslate"><span class="pre">ACExtractor.get_types()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_lattice()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_magmoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_n_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_types"><code class="docutils literal notranslate"><span class="pre">ACExtractorBase.get_types()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_atom_energies()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_atom_forces()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_e_tot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_lattice()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_magmoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_n_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_types"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_types()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial"><code class="docutils literal notranslate"><span class="pre">ACstrExtractor.get_virial()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.AtomConfig"><code class="docutils literal notranslate"><span class="pre">AtomConfig</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.AtomConfig.as_dict"><code class="docutils literal notranslate"><span class="pre">AtomConfig.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_dict"><code class="docutils literal notranslate"><span class="pre">AtomConfig.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_file"><code class="docutils literal notranslate"><span class="pre">AtomConfig.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_str"><code class="docutils literal notranslate"><span class="pre">AtomConfig.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.AtomConfig.get_str"><code class="docutils literal notranslate"><span class="pre">AtomConfig.get_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.AtomConfig.write_file"><code class="docutils literal notranslate"><span class="pre">AtomConfig.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.GenKpt"><code class="docutils literal notranslate"><span class="pre">GenKpt</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.GenKpt.from_structure"><code class="docutils literal notranslate"><span class="pre">GenKpt.from_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.GenKpt.get_str"><code class="docutils literal notranslate"><span class="pre">GenKpt.get_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.GenKpt.write_file"><code class="docutils literal notranslate"><span class="pre">GenKpt.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint"><code class="docutils literal notranslate"><span class="pre">HighSymmetryPoint</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure"><code class="docutils literal notranslate"><span class="pre">HighSymmetryPoint.from_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str"><code class="docutils literal notranslate"><span class="pre">HighSymmetryPoint.get_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file"><code class="docutils literal notranslate"><span class="pre">HighSymmetryPoint.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.LineLocator"><code class="docutils literal notranslate"><span class="pre">LineLocator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines"><code class="docutils literal notranslate"><span class="pre">LineLocator.locate_all_lines()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ListLocator"><code class="docutils literal notranslate"><span class="pre">ListLocator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines"><code class="docutils literal notranslate"><span class="pre">ListLocator.locate_all_lines()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.pwmat.outputs">pymatgen.io.pwmat.outputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.DosSpin"><code class="docutils literal notranslate"><span class="pre">DosSpin</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.DosSpin.dos"><code class="docutils literal notranslate"><span class="pre">DosSpin.dos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos"><code class="docutils literal notranslate"><span class="pre">DosSpin.get_partial_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.DosSpin.labels"><code class="docutils literal notranslate"><span class="pre">DosSpin.labels</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Movement"><code class="docutils literal notranslate"><span class="pre">Movement</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Movement.atom_configs"><code class="docutils literal notranslate"><span class="pre">Movement.atom_configs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Movement.atom_forces"><code class="docutils literal notranslate"><span class="pre">Movement.atom_forces</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Movement.e_atoms"><code class="docutils literal notranslate"><span class="pre">Movement.e_atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Movement.e_tots"><code class="docutils literal notranslate"><span class="pre">Movement.e_tots</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Movement.virials"><code class="docutils literal notranslate"><span class="pre">Movement.virials</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.OutFermi"><code class="docutils literal notranslate"><span class="pre">OutFermi</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.OutFermi.e_fermi"><code class="docutils literal notranslate"><span class="pre">OutFermi.e_fermi</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Report"><code class="docutils literal notranslate"><span class="pre">Report</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Report.eigenvalues"><code class="docutils literal notranslate"><span class="pre">Report.eigenvalues</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Report.hsps"><code class="docutils literal notranslate"><span class="pre">Report.hsps</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Report.kpoints"><code class="docutils literal notranslate"><span class="pre">Report.kpoints</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Report.kpoints_weight"><code class="docutils literal notranslate"><span class="pre">Report.kpoints_weight</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Report.n_bands"><code class="docutils literal notranslate"><span class="pre">Report.n_bands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Report.n_kpoints"><code class="docutils literal notranslate"><span class="pre">Report.n_kpoints</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.pwmat.outputs.Report.spin"><code class="docutils literal notranslate"><span class="pre">Report.spin</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
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<section id="module-pymatgen.io.pwmat">
<span id="pymatgen-io-pwmat-package"></span><h1>pymatgen.io.pwmat package<a class="headerlink" href="#module-pymatgen.io.pwmat" title="Link to this heading"></a></h1>
<p>This package implements modules for input and output to and from PWmat.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.pwmat.inputs">
<span id="pymatgen-io-pwmat-inputs-module"></span><h2>pymatgen.io.pwmat.inputs module<a class="headerlink" href="#module-pymatgen.io.pwmat.inputs" title="Link to this heading"></a></h2>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L94-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="pymatgen.io.pwmat.inputs.ACExtractorBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ACExtractorBase</span></code></a></p>
<p>Extract information contained in atom.config : number of atoms, lattice, types, frac_coords, magmoms.</p>
<p>Initialization function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>file_path</strong> (<em>str</em>) – The absolute path of atom.config file.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_coords">
<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L145-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_coords" title="Link to this definition"></a></dt>
<dd><p>Return the fractional coordinates in structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Fractional coordinates.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_lattice">
<span class="sig-name descname"><span class="pre">get_lattice</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L115-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_lattice" title="Link to this definition"></a></dt>
<dd><p>Return the lattice of structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray, shape = (9,)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>lattice</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms">
<span class="sig-name descname"><span class="pre">get_magmoms</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L166-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms" title="Link to this definition"></a></dt>
<dd><p>Return the magenetic moments of atoms in structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The magnetic moments of individual atoms.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms">
<span class="sig-name descname"><span class="pre">get_n_atoms</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">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L110-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms" title="Link to this definition"></a></dt>
<dd><p>Return the number of atoms in the structure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_types">
<span class="sig-name descname"><span class="pre">get_types</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L131-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_types" title="Link to this definition"></a></dt>
<dd><p>Return the atomic number of atoms in structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Atomic numbers in order corresponding to sites</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractorBase</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L70-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>A parent class of ACExtractor and ACstrExtractor, ensuring that they are as consistent as possible.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L85-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords" title="Link to this definition"></a></dt>
<dd><p>Get fractional coordinates of atoms in structure defined by atom.config file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice" title="Link to this definition"></a></dt>
<dd><p>Get the lattice of structure defined by atom.config file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magmoms</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms" title="Link to this definition"></a></dt>
<dd><p>Get atomic magmoms of atoms in structure defined by atom.config file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_n_atoms</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">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L73-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms" title="Link to this definition"></a></dt>
<dd><p>Get the number of atoms in structure defined by atom.config file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_types">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_types</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L81-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_types" title="Link to this definition"></a></dt>
<dd><p>Get atomic number of atoms in structure defined by atom.config file.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACstrExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_config_str</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/pwmat/inputs.py#L192-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="pymatgen.io.pwmat.inputs.ACExtractorBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ACExtractorBase</span></code></a></p>
<p>Extract information from atom.config file. You can get str by slicing the MOVEMENT.</p>
<p>Initialization function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>atom_config_str</strong> (<em>str</em>) – A string describing the structure in atom.config file.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies">
<span class="sig-name descname"><span class="pre">get_atom_energies</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">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L292-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies" title="Link to this definition"></a></dt>
<dd><p>Return the energies of individual atoms in material system.</p>
<p>When turning on <cite>ENERGY DEPOSITION</cite>, PWmat will output energy per atom.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The energies of individual atoms within the material system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces">
<span class="sig-name descname"><span class="pre">get_atom_forces</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L314-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces" title="Link to this definition"></a></dt>
<dd><p>Return the force on atoms in material system.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Forces acting on individual atoms of shape=(num_atoms*3,)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords">
<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords" title="Link to this definition"></a></dt>
<dd><p>Return the fractional coordinate of atoms in structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Fractional coordinates of atoms of shape=(num_atoms*3,)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot">
<span class="sig-name descname"><span class="pre">get_e_tot</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L276-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot" title="Link to this definition"></a></dt>
<dd><p>Return the total energy of structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The total energy of the material system.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice">
<span class="sig-name descname"><span class="pre">get_lattice</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L213-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice" title="Link to this definition"></a></dt>
<dd><p>Return the lattice of structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Lattice basis vectors of shape=(9,)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms">
<span class="sig-name descname"><span class="pre">get_magmoms</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L257-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms" title="Link to this definition"></a></dt>
<dd><p>Return the magnetic moments of atoms in structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Atomic magnetic moments.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms">
<span class="sig-name descname"><span class="pre">get_n_atoms</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">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L205-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms" title="Link to this definition"></a></dt>
<dd><p>Return the number of atoms in structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The number of atoms</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_types">
<span class="sig-name descname"><span class="pre">get_types</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L229-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_types" title="Link to this definition"></a></dt>
<dd><p>Return the atomic number of atoms in structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Types of elements.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial">
<span class="sig-name descname"><span class="pre">get_virial</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">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L328-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial" title="Link to this definition"></a></dt>
<dd><p>Return the virial tensor of material system.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Virial tensor of shape=(9,)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray | None</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L359-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig" 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>Object for representing the data in a atom.config or final.config file.</p>
<p>Initialization function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object</p></li>
<li><p><strong>sort_structure</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to sort the structure. Useful if species
are not grouped properly together. Defaults to False.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L472-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.as_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L424-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get a AtomConfig object from a dictionary.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – dict containing atom.config data</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>AtomConfig object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L410-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_file" title="Link to this definition"></a></dt>
<dd><p>Get a AtomConfig from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – File name containing AtomConfig data</p></li>
<li><p><strong>mag</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to read magnetic moments. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>AtomConfig object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L383-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_str" title="Link to this definition"></a></dt>
<dd><p>Reads a atom.config from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>data</strong> (<em>str</em>) – string containing atom.config data</p></li>
<li><p><strong>mag</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to read magnetic moment information.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>AtomConfig object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.get_str">
<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L436-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.get_str" title="Link to this definition"></a></dt>
<dd><p>Return a string describing the structure in atom.config format.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>String representation of atom.config</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L467-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.write_file" title="Link to this definition"></a></dt>
<dd><p>Write AtomConfig to a file.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GenKpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L485-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt" 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>Read and write gen.kpt. This file just generates line-mode kpoints.</p>
<p>Initialization function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>reciprocal_lattice</strong> (<em>NDArray</em>) – Reciprocal lattice with factor of 2*pi.</p></li>
<li><p><strong>kpoints</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>np.array</em><em>]</em>) – Kpoints and their corresponding fractional coordinates.</p></li>
<li><p><strong>kpath</strong> (<em>list</em><em>[</em><em>list</em><em>[</em><em>str</em><em>]</em><em>]</em>) – All kpaths, with each list representing one kpath.</p></li>
<li><p><strong>density</strong> (<em>float</em>) – The density of kpoints mesh with factor of 2*pi.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.from_structure">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</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/pwmat/inputs.py#L509-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.from_structure" title="Link to this definition"></a></dt>
<dd><p>Obtain a AtomConfig object from Structure object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – A structure object.</p></li>
<li><p><strong>dim</strong> (<em>int</em>) – The dimension of the material system (2 or 3).</p></li>
<li><p><strong>density</strong> (<em>float</em>) – Kpoints mesh without factor with 2*pi. Program will
automatically convert it with 2*pi.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.get_str">
<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L542-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.get_str" title="Link to this definition"></a></dt>
<dd><p>Get a string to be written as a gen.kpt file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L585-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.write_file" title="Link to this definition"></a></dt>
<dd><p>Write gen.kpt to a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>PathLike</em>) – The absolute path of file to be written.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmetryPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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/pwmat/inputs.py#L595-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint" 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>Read and write HIGH_SYMMETRY_POINTS file which generate line-mode kpoints.</p>
<p>Initialization function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>reciprocal_lattice</strong> (<em>np.array</em>) – Reciprocal lattice.</p></li>
<li><p><strong>kpts</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>list</em><em>[</em><em>float</em><em>]</em><em>]</em>) – Kpoints and their corresponding fractional coordinates.</p></li>
<li><p><strong>path</strong> (<em>list</em><em>[</em><em>list</em><em>[</em><em>str</em><em>]</em><em>]</em>) – All k-paths, with each list representing one k-path.</p></li>
<li><p><strong>density</strong> (<em>float</em>) – Density of kpoints mesh with factor of 2*pi.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</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/pwmat/inputs.py#L619-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure" title="Link to this definition"></a></dt>
<dd><p>Obtain HighSymmetry object from Structure object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – A structure object.</p></li>
<li><p><strong>dim</strong> (<em>int</em>) – Dimension of the material system (2 or 3).</p></li>
<li><p><strong>density</strong> (<em>float</em><em>, </em><em>optional</em>) – Density of kpoints mesh without factor of 2*pi. Defaults to 0.01.
The program will automatically convert it to with factor of 2*pi.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str">
<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L638-L693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str" title="Link to this definition"></a></dt>
<dd><p>Get a string describing high symmetry points in HIGH_SYMMETRY_POINTS format.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L695-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file" title="Link to this definition"></a></dt>
<dd><p>Write HighSymmetryPoint to a file.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.LineLocator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LineLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L25-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator" 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>Find the line indices (starts from 1) of a certain paragraph of text from the file.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">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">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <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/pwmat/inputs.py#L28-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines" title="Link to this definition"></a></dt>
<dd><p>Locate the line in file where a certain paragraph of text is located (return all indices).</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>file_path</strong> (<em>PathLike</em>) – Absolute path to file.</p></li>
<li><p><strong>content</strong> (<em>str</em>) – Certain paragraph of text that needs to be located.</p></li>
<li><p><strong>exclusion</strong> (<em>str</em>) – Certain paragraph of text that is excluded.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ListLocator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ListLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/inputs.py#L49-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator" 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>Find the element indices (starts from 0) of a certain paragraph of text from the list.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strs_lst</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">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">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <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/pwmat/inputs.py#L52-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines" title="Link to this definition"></a></dt>
<dd><p>Locate the elements in list where a certain paragraph of text is located (return all indices).</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>strs_lst</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – List of strings.</p></li>
<li><p><strong>content</strong> (<em>str</em>) – Certain paragraph of text that needs to be located.</p></li>
<li><p><strong>exclusion</strong> (<em>str</em>) – Certain paragraph of text that is excluded.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.pwmat.outputs">
<span id="pymatgen-io-pwmat-outputs-module"></span><h2>pymatgen.io.pwmat.outputs module<a class="headerlink" href="#module-pymatgen.io.pwmat.outputs" title="Link to this heading"></a></h2>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosSpin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/outputs.py#L328-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin" 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>Extract information of DOS from DOS_SPIN file:
- DOS.totalspin, DOS.totalspin_projected
- DOS.spinup, DOS.spinup_projected
- DOS.spindown, DOS.spindown_projected.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.dos">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.dos" title="Link to this definition"></a></dt>
<dd><p>Value of density of state.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos">
<span class="sig-name descname"><span class="pre">get_partial_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">part</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">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/outputs.py#L365-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos" title="Link to this definition"></a></dt>
<dd><p>Get partial dos for give element or orbital.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>part</strong> (<em>str</em>) – <p>The name of partial dos.
e.g. ‘Energy’, ‘Total’, ‘Cr-3S’, ‘Cr-3P’,</p>
<blockquote>
<div><p>’Cr-4S’, ‘Cr-3D’, ‘I-4D’, ‘I-5S’, ‘I-5P’, ‘Cr-3S’, ‘Cr-3Pz’,
‘Cr-3Px’, ‘Cr-3Py’, ‘Cr-4S’, ‘Cr-3Dz2’,’Cr-3Dxz’, ‘Cr-3Dyz’,
‘Cr-3D(x^2-y^2)’, ‘Cr-3Dxy’, ‘I-4Dz2’, ‘I-4Dxz’, ‘I-4Dyz’,
‘I-4D(x^2-y^2)’, ‘I-4Dxy’, ‘I-5S’, ‘I-5Pz’, ‘I-5Px’, ‘I-5Py’</p>
</div></blockquote>
</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>np.array</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>partial_dos</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.labels">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</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/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.labels" title="Link to this definition"></a></dt>
<dd><p>The name of the partial density of states.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Movement</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">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/pwmat/outputs.py#L24-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement" 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>Parser for data in MOVEMENT which records trajectory during MD.</p>
<p>Initialization function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The path of MOVEMENT</p></li>
<li><p><strong>ionic_step_skip</strong> (<em>int</em><em> | </em><em>None</em><em>, </em><em>optional</em>) – If ionic_step_skip is a number > 1,
only every ionic_step_skip ionic steps will be read for
structure and energies. This is very useful if you are parsing
very large MOVEMENT files. Defaults to None.</p></li>
<li><p><strong>ionic_step_offset</strong> (<em>int</em><em> | </em><em>None</em><em>, </em><em>optional</em>) – Used together with ionic_step_skip.
If set, the first ionic step read will be offset by the amount of
ionic_step_offset. Defaults to None.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.atom_configs">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_configs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</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/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_configs" title="Link to this definition"></a></dt>
<dd><p>AtomConfig for structures contained in MOVEMENT file.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>List of Structure objects for the structure at each ionic step.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.atom_forces">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_forces" title="Link to this definition"></a></dt>
<dd><p>Forces on atoms in each structures contained in MOVEMENT.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>The forces on atoms of each ionic step structure,</dt><dd><p>with shape of (n_ionic_steps, n_atoms, 3).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.e_atoms">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_atoms" title="Link to this definition"></a></dt>
<dd><p>Individual energies of atoms in each ionic step structures
contained in MOVEMENT.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>The individual energy of atoms in each ionic step structure,</dt><dd><p>with shape of (n_ionic_steps, n_atoms).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.e_tots">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_tots</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_tots" title="Link to this definition"></a></dt>
<dd><p>Total energies of each ionic step structures contained in MOVEMENT.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>Total energy of of each ionic step structure,</dt><dd><p>with shape of (n_ionic_steps,).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.virials">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">virials</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.virials" title="Link to this definition"></a></dt>
<dd><p>Virial tensor of each ionic step structure contained in MOVEMENT.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>The virial tensor of each ionic step structure,</dt><dd><p>with shape of (n_ionic_steps, 3, 3)</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.OutFermi">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OutFermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/outputs.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi" 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>Extract fermi energy (eV) from OUT.FERMI.</p>
<p>Initialization function.</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>PathLike</em>) – The absolute path of OUT.FERMI file.</p>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.OutFermi.e_fermi">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</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/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi.e_fermi" title="Link to this definition"></a></dt>
<dd><p>The fermi energy level.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Fermi energy level.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Report</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/pwmat/outputs.py#L184-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report" 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>Extract information of spin, kpoints, bands, eigenvalues from REPORT file.</p>
<p>Initialization function.</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>PathLike</em>) – The absolute path of REPORT file.</p>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.eigenvalues">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.eigenvalues" title="Link to this definition"></a></dt>
<dd><p>The eigenvalues.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>The first index represents spin, the second index</dt><dd><p>represents kpoint, the third index represents band.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.hsps">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hsps</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">ndarray</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/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.hsps" title="Link to this definition"></a></dt>
<dd><p>The labels and fractional coordinates of high symmetry points as dict[str, np.ndarray].
Empty dict when task is not line-mode kpath.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.kpoints">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints" title="Link to this definition"></a></dt>
<dd><p>The fractional coordinates of kpoints.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.kpoints_weight">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints_weight" title="Link to this definition"></a></dt>
<dd><p>The weight of kpoints.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.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/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_bands" title="Link to this definition"></a></dt>
<dd><p>The number of bands.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.n_kpoints">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_kpoints</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/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_kpoints" title="Link to this definition"></a></dt>
<dd><p>The number of k-points.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.spin">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.spin" title="Link to this definition"></a></dt>
<dd><p>The spin switches.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Spin switches. 1 represents turn on spin, 2 represents turn down spin.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>int</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
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