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<li><a class="reference internal" href="#">pymatgen.cli package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.cli.feff_plot_cross_section">pymatgen.cli.feff_plot_cross_section module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.feff_plot_cross_section.main"><code class="docutils literal notranslate"><span class="pre">main()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.cli.feff_plot_dos">pymatgen.cli.feff_plot_dos module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.feff_plot_dos.main"><code class="docutils literal notranslate"><span class="pre">main()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.cli.get_environment">pymatgen.cli.get_environment module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.get_environment.main"><code class="docutils literal notranslate"><span class="pre">main()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.cli.pmg">pymatgen.cli.pmg module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.pmg.diff_incar"><code class="docutils literal notranslate"><span class="pre">diff_incar()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg.main"><code class="docutils literal notranslate"><span class="pre">main()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg.parse_view"><code class="docutils literal notranslate"><span class="pre">parse_view()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.cli.pmg_analyze">pymatgen.cli.pmg_analyze module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.pmg_analyze.analyze"><code class="docutils literal notranslate"><span class="pre">analyze()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_analyze.get_energies"><code class="docutils literal notranslate"><span class="pre">get_energies()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_analyze.get_magnetizations"><code class="docutils literal notranslate"><span class="pre">get_magnetizations()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.cli.pmg_config">pymatgen.cli.pmg_config module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.pmg_config.add_config_var"><code class="docutils literal notranslate"><span class="pre">add_config_var()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_config.build_bader"><code class="docutils literal notranslate"><span class="pre">build_bader()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_config.build_enum"><code class="docutils literal notranslate"><span class="pre">build_enum()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_config.configure_pmg"><code class="docutils literal notranslate"><span class="pre">configure_pmg()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_config.install_software"><code class="docutils literal notranslate"><span class="pre">install_software()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_config.setup_cp2k_data"><code class="docutils literal notranslate"><span class="pre">setup_cp2k_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_config.setup_potcars"><code class="docutils literal notranslate"><span class="pre">setup_potcars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.cli.pmg_plot">pymatgen.cli.pmg_plot module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.pmg_plot.get_chgint_plot"><code class="docutils literal notranslate"><span class="pre">get_chgint_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_plot.get_dos_plot"><code class="docutils literal notranslate"><span class="pre">get_dos_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_plot.get_xrd_plot"><code class="docutils literal notranslate"><span class="pre">get_xrd_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_plot.plot"><code class="docutils literal notranslate"><span class="pre">plot()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.cli.pmg_potcar">pymatgen.cli.pmg_potcar module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.pmg_potcar.gen_potcar"><code class="docutils literal notranslate"><span class="pre">gen_potcar()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_potcar.generate_potcar"><code class="docutils literal notranslate"><span class="pre">generate_potcar()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_potcar.proc_dir"><code class="docutils literal notranslate"><span class="pre">proc_dir()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.cli.pmg_structure">pymatgen.cli.pmg_structure module</a><ul>
<li><a class="reference internal" href="#pymatgen.cli.pmg_structure.analyze_localenv"><code class="docutils literal notranslate"><span class="pre">analyze_localenv()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_structure.analyze_structures"><code class="docutils literal notranslate"><span class="pre">analyze_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_structure.analyze_symmetry"><code class="docutils literal notranslate"><span class="pre">analyze_symmetry()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_structure.compare_structures"><code class="docutils literal notranslate"><span class="pre">compare_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.cli.pmg_structure.convert_fmt"><code class="docutils literal notranslate"><span class="pre">convert_fmt()</span></code></a></li>
</ul>
</li>
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<section id="module-pymatgen.cli">
<span id="pymatgen-cli-package"></span><h1>pymatgen.cli package<a class="headerlink" href="#module-pymatgen.cli" title="Link to this heading"></a></h1>
<p>This package contains various command line interfaces for common
pymatgen functionality such as file conversion, etc. Entry points to these
interfaces are defined in setup.py.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.cli.feff_plot_cross_section">
<span id="pymatgen-cli-feff-plot-cross-section-module"></span><h2>pymatgen.cli.feff_plot_cross_section module<a class="headerlink" href="#module-pymatgen.cli.feff_plot_cross_section" title="Link to this heading"></a></h2>
<p>Script for plotting cross sections generated by FEFF found in xmu.dat files.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.feff_plot_cross_section.main">
<span class="sig-name descname"><span class="pre">main</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/../cli/feff_plot_cross_section.py#L23-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_cross_section.main" title="Link to this definition"></a></dt>
<dd><p>Main function.</p>
</dd></dl>
</section>
<section id="module-pymatgen.cli.feff_plot_dos">
<span id="pymatgen-cli-feff-plot-dos-module"></span><h2>pymatgen.cli.feff_plot_dos module<a class="headerlink" href="#module-pymatgen.cli.feff_plot_dos" title="Link to this heading"></a></h2>
<p>Script to plot density of states (DOS) generated by an FEFF run
either by site, element, or orbital.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.feff_plot_dos.main">
<span class="sig-name descname"><span class="pre">main</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/../cli/feff_plot_dos.py#L23-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_dos.main" title="Link to this definition"></a></dt>
<dd><p>Main function.</p>
</dd></dl>
</section>
<section id="module-pymatgen.cli.get_environment">
<span id="pymatgen-cli-get-environment-module"></span><h2>pymatgen.cli.get_environment module<a class="headerlink" href="#module-pymatgen.cli.get_environment" title="Link to this heading"></a></h2>
<p>Command line script to get the chemical environment of a structure.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.get_environment.main">
<span class="sig-name descname"><span class="pre">main</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/../cli/get_environment.py#L14-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.get_environment.main" title="Link to this definition"></a></dt>
<dd><p>Main function for get_environment CLI.</p>
</dd></dl>
</section>
<section id="module-pymatgen.cli.pmg">
<span id="pymatgen-cli-pmg-module"></span><h2>pymatgen.cli.pmg module<a class="headerlink" href="#module-pymatgen.cli.pmg" title="Link to this heading"></a></h2>
<p>A master convenience script with many tools for vasp and structure analysis.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg.diff_incar">
<span class="sig-name descname"><span class="pre">diff_incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg.py#L38-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.diff_incar" title="Link to this definition"></a></dt>
<dd><p>Handle diff commands.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> – Args from command.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg.main">
<span class="sig-name descname"><span class="pre">main</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/../cli/pmg.py#L78-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.main" title="Link to this definition"></a></dt>
<dd><p>Handle main.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg.parse_view">
<span class="sig-name descname"><span class="pre">parse_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg.py#L22-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.parse_view" title="Link to this definition"></a></dt>
<dd><p>Handle view commands.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> – Args from command.</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.cli.pmg_analyze">
<span id="pymatgen-cli-pmg-analyze-module"></span><h2>pymatgen.cli.pmg_analyze module<a class="headerlink" href="#module-pymatgen.cli.pmg_analyze" title="Link to this heading"></a></h2>
<p>Implementation for <cite>pmg analyze</cite> CLI.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.analyze">
<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg_analyze.py#L136-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.analyze" title="Link to this definition"></a></dt>
<dd><p>Master function controlling which analysis to call.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – args from argparse.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.get_energies">
<span class="sig-name descname"><span class="pre">get_energies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootdir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reanalyze</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</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/../cli/pmg_analyze.py#L26-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_energies" title="Link to this definition"></a></dt>
<dd><p>Get energies of all vaspruns in directory (nested).</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>rootdir</strong> (<em>str</em>) – Root directory.</p></li>
<li><p><strong>reanalyze</strong> (<em>bool</em>) – Whether to ignore saved results and reanalyze</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – Verbose mode or not.</p></li>
<li><p><strong>quick</strong> (<em>bool</em>) – Whether to perform a quick analysis (using OSZICAR instead
of vasprun.xml</p></li>
<li><p><strong>sort</strong> (<em>bool</em>) – Whether to sort the results in ascending order.</p></li>
<li><p><strong>fmt</strong> (<em>str</em>) – tablefmt passed to tabulate.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.get_magnetizations">
<span class="sig-name descname"><span class="pre">get_magnetizations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirc</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">ion_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_analyze.py#L94-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_magnetizations" title="Link to this definition"></a></dt>
<dd><p>Get magnetization info from OUTCARs.</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>dirc</strong> (<em>str</em>) – Directory name</p></li>
<li><p><strong>ion_list</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – List of ions to obtain magnetization information for.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>0 if successful.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.cli.pmg_config">
<span id="pymatgen-cli-pmg-config-module"></span><h2>pymatgen.cli.pmg_config module<a class="headerlink" href="#module-pymatgen.cli.pmg_config" title="Link to this heading"></a></h2>
<p>Implementation for <cite>pmg config</cite> CLI.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_config.add_config_var">
<span class="sig-name descname"><span class="pre">add_config_var</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tokens</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">backup_suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_config.py#L258-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.add_config_var" title="Link to this definition"></a></dt>
<dd><p>Add/update keys in .pmgrc.yaml config file.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_config.build_bader">
<span class="sig-name descname"><span class="pre">build_bader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gfortran'</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/../cli/pmg_config.py#L199-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_bader" title="Link to this definition"></a></dt>
<dd><p>Build bader package.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>fortran_command</strong> – The Fortran compiler command.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_config.build_enum">
<span class="sig-name descname"><span class="pre">build_enum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</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">'gfortran'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_config.py#L172-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_enum" title="Link to this definition"></a></dt>
<dd><p>Build enum.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>fortran_command</strong> – The Fortran compiler command.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_config.configure_pmg">
<span class="sig-name descname"><span class="pre">configure_pmg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Namespace</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/../cli/pmg_config.py#L284-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.configure_pmg" title="Link to this definition"></a></dt>
<dd><p>Handle configure command.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_config.install_software">
<span class="sig-name descname"><span class="pre">install_software</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">install</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enumlib'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bader'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_config.py#L227-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.install_software" title="Link to this definition"></a></dt>
<dd><p>Install all optional external software.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_config.setup_cp2k_data">
<span class="sig-name descname"><span class="pre">setup_cp2k_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cp2k_data_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_config.py#L26-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_cp2k_data" title="Link to this definition"></a></dt>
<dd><p>Setup CP2K basis and potential data directory.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_config.setup_potcars">
<span class="sig-name descname"><span class="pre">setup_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_config.py#L108-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_potcars" title="Link to this definition"></a></dt>
<dd><p>Setup POTCAR directories.</p>
</dd></dl>
</section>
<section id="module-pymatgen.cli.pmg_plot">
<span id="pymatgen-cli-pmg-plot-module"></span><h2>pymatgen.cli.pmg_plot module<a class="headerlink" href="#module-pymatgen.cli.pmg_plot" title="Link to this heading"></a></h2>
<p>Implementation for <cite>pmg plot</cite> CLI.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_chgint_plot">
<span class="sig-name descname"><span class="pre">get_chgint_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_plot.py#L49-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_chgint_plot" title="Link to this definition"></a></dt>
<dd><p>Plot integrated charge from CHGCAR 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>args</strong> (<em>dict</em>) – args from argparse.</p></li>
<li><p><strong>ax</strong> (<em>plt.Axes</em>) – Matplotlib Axes object for plotting.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Matplotlib Axes object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Axes</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_dos_plot">
<span class="sig-name descname"><span class="pre">get_dos_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_plot.py#L17-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_dos_plot" title="Link to this definition"></a></dt>
<dd><p>Plot DOS from vasprun.xml file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_xrd_plot">
<span class="sig-name descname"><span class="pre">get_xrd_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_plot.py#L80-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_xrd_plot" title="Link to this definition"></a></dt>
<dd><p>Plot XRD from structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.plot">
<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_plot.py#L91-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.plot" title="Link to this definition"></a></dt>
<dd><p>Master control function calling other plot functions based on args.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.cli.pmg_potcar">
<span id="pymatgen-cli-pmg-potcar-module"></span><h2>pymatgen.cli.pmg_potcar module<a class="headerlink" href="#module-pymatgen.cli.pmg_potcar" title="Link to this heading"></a></h2>
<p>Implementation for <cite>pmg potcar</cite> CLI.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.gen_potcar">
<span class="sig-name descname"><span class="pre">gen_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../cli/pmg_potcar.py#L26-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.gen_potcar" title="Link to this definition"></a></dt>
<dd><p>Generate POTCAR from POTCAR.spec in directories.</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>dirname</strong> (<em>str</em>) – Directory name.</p></li>
<li><p><strong>filename</strong> (<em>str</em>) – Filename in directory.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.generate_potcar">
<span class="sig-name descname"><span class="pre">generate_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg_potcar.py#L42-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.generate_potcar" title="Link to this definition"></a></dt>
<dd><p>Generate POTCAR.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.proc_dir">
<span class="sig-name descname"><span class="pre">proc_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">proc_file_function</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/../cli/pmg_potcar.py#L12-L23"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.proc_dir" title="Link to this definition"></a></dt>
<dd><p>Process a directory.</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>dirname</strong> (<em>str</em>) – Directory name.</p></li>
<li><p><strong>proc_file_function</strong> (<em>callable</em>) – Callable to execute on directory.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.cli.pmg_structure">
<span id="pymatgen-cli-pmg-structure-module"></span><h2>pymatgen.cli.pmg_structure module<a class="headerlink" href="#module-pymatgen.cli.pmg_structure" title="Link to this heading"></a></h2>
<p>Implementation for <cite>pmg structure</cite> CLI.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_localenv">
<span class="sig-name descname"><span class="pre">analyze_localenv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg_structure.py#L49-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_localenv" title="Link to this definition"></a></dt>
<dd><p>Analyze local env of structures in files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args for argparse.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_structures">
<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg_structure.py#L100-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_structures" title="Link to this definition"></a></dt>
<dd><p>Master function to handle which operation to perform.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_symmetry">
<span class="sig-name descname"><span class="pre">analyze_symmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg_structure.py#L33-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_symmetry" title="Link to this definition"></a></dt>
<dd><p>Analyze symmetry of structures in files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.compare_structures">
<span class="sig-name descname"><span class="pre">compare_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg_structure.py#L77-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.compare_structures" title="Link to this definition"></a></dt>
<dd><p>Compare structures in files for similarity using structure matcher.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.convert_fmt">
<span class="sig-name descname"><span class="pre">convert_fmt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</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/../cli/pmg_structure.py#L21-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.convert_fmt" title="Link to this definition"></a></dt>
<dd><p>Convert files from one format to another.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
</dd>
</dl>
</dd></dl>
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