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<title>pymatgen.io.lobster package — pymatgen 2023.5.10 documentation</title>
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<section id="pymatgen-io-lobster-package">
<h1>pymatgen.io.lobster package<a class="headerlink" href="#pymatgen-io-lobster-package" title="Permalink to this heading"></a></h1>
<section id="subpackages">
<h2>Subpackages<a class="headerlink" href="#subpackages" title="Permalink to this heading"></a></h2>
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<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this heading"></a></h2>
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<ul>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.lobster.inputs.html">pymatgen.io.lobster.inputs module</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin"><code class="docutils literal notranslate"><span class="pre">Lobsterin</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLEKEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.AVAILABLEKEYWORDS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.BOOLEANKEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.BOOLEANKEYWORDS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.FLOATKEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.FLOATKEYWORDS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.LISTKEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.LISTKEYWORDS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.STRINGKEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.STRINGKEYWORDS</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.as_dict"><code class="docutils literal notranslate"><span class="pre">Lobsterin.as_dict()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.diff"><code class="docutils literal notranslate"><span class="pre">Lobsterin.diff()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.from_dict"><code class="docutils literal notranslate"><span class="pre">Lobsterin.from_dict()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.from_file"><code class="docutils literal notranslate"><span class="pre">Lobsterin.from_file()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions"><code class="docutils literal notranslate"><span class="pre">Lobsterin.get_all_possible_basis_functions()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.get_basis"><code class="docutils literal notranslate"><span class="pre">Lobsterin.get_basis()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files"><code class="docutils literal notranslate"><span class="pre">Lobsterin.standard_calculations_from_vasp_files()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_INCAR()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_KPOINTS()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_POSCAR_with_standard_primitive()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_lobsterin()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.inputs.html#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations"><code class="docutils literal notranslate"><span class="pre">get_all_possible_basis_combinations()</span></code></a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html">pymatgen.io.lobster.lobsterenv module</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.as_dict()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.from_Lobster()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.uniquely_determines_coordination_environments</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_anion_types()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_cohps_to_neighbors()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_icohps_between_neighbors()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_icohps_to_neighbors()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_light_structure_environment()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_nn_info()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.molecules_allowed</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.plot_cohps_of_neighbors()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.lobsterenv.html#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.structures_allowed</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="pymatgen.io.lobster.outputs.html">pymatgen.io.lobster.outputs module</a><ul>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Bandoverlaps"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_check_occupied_bands()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_maxDeviation()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Charge"><code class="docutils literal notranslate"><span class="pre">Charge</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges"><code class="docutils literal notranslate"><span class="pre">Charge.get_structure_with_charges()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Cohpcar"><code class="docutils literal notranslate"><span class="pre">Cohpcar</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Doscar"><code class="docutils literal notranslate"><span class="pre">Doscar</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Doscar.completedos"><code class="docutils literal notranslate"><span class="pre">Doscar.completedos</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Doscar.pdos"><code class="docutils literal notranslate"><span class="pre">Doscar.pdos</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Doscar.tdos"><code class="docutils literal notranslate"><span class="pre">Doscar.tdos</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Doscar.energies"><code class="docutils literal notranslate"><span class="pre">Doscar.energies</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Doscar.tdensities"><code class="docutils literal notranslate"><span class="pre">Doscar.tdensities</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#id0"><code class="docutils literal notranslate"><span class="pre">Doscar.energies</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#id1"><code class="docutils literal notranslate"><span class="pre">Doscar.energies</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Doscar.is_spin_polarized</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#id2"><code class="docutils literal notranslate"><span class="pre">Doscar.completedos</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#id3"><code class="docutils literal notranslate"><span class="pre">Doscar.energies</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#id4"><code class="docutils literal notranslate"><span class="pre">Doscar.is_spin_polarized</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Doscar.itdensities"><code class="docutils literal notranslate"><span class="pre">Doscar.itdensities</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#id5"><code class="docutils literal notranslate"><span class="pre">Doscar.pdos</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#id6"><code class="docutils literal notranslate"><span class="pre">Doscar.tdensities</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#id7"><code class="docutils literal notranslate"><span class="pre">Doscar.tdos</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Fatband"><code class="docutils literal notranslate"><span class="pre">Fatband</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Fatband.get_bandstructure"><code class="docutils literal notranslate"><span class="pre">Fatband.get_bandstructure()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Grosspop"><code class="docutils literal notranslate"><span class="pre">Grosspop</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop"><code class="docutils literal notranslate"><span class="pre">Grosspop.get_structure_with_total_grosspop()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Icohplist.icohpcollection"><code class="docutils literal notranslate"><span class="pre">Icohplist.icohpcollection</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Icohplist.icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist.icohplist</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Lobsterout"><code class="docutils literal notranslate"><span class="pre">Lobsterout</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Lobsterout.get_doc"><code class="docutils literal notranslate"><span class="pre">Lobsterout.get_doc()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.MadelungEnergies"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.SitePotential"><code class="docutils literal notranslate"><span class="pre">SitePotential</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials"><code class="docutils literal notranslate"><span class="pre">SitePotential.get_structure_with_site_potentials()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Wavefunction"><code class="docutils literal notranslate"><span class="pre">Wavefunction</span></code></a><ul>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_density()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_imaginary()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_real()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data"><code class="docutils literal notranslate"><span class="pre">Wavefunction.set_volumetric_data()</span></code></a></li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.Wavefunction.write_file"><code class="docutils literal notranslate"><span class="pre">Wavefunction.write_file()</span></code></a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pymatgen.io.lobster.outputs.html#pymatgen.io.lobster.outputs.get_orb_from_str"><code class="docutils literal notranslate"><span class="pre">get_orb_from_str()</span></code></a></li>
</ul>
</li>
</ul>
</div>
</section>
<section id="module-pymatgen.io.lobster">
<span id="module-contents"></span><h2>Module contents<a class="headerlink" href="#module-pymatgen.io.lobster" title="Permalink to this heading"></a></h2>
<p>This package implements modules for input and output to and from Lobster. It
imports the key classes form both lobster.inputs and lobster_outputs to allow most
classes to be simply called as pymatgen.io.lobster.Lobsterin for example, to retain
backwards compatibility.</p>
</section>
</section>
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