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<li><a class="reference internal" href="#">pymatgen.ext namespace</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.ext.cod">pymatgen.ext.cod module</a><ul>
<li><a class="reference internal" href="#pymatgen.ext.cod.COD"><code class="docutils literal notranslate"><span class="pre">COD</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_cod_ids"><code class="docutils literal notranslate"><span class="pre">COD.get_cod_ids()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_structure_by_formula"><code class="docutils literal notranslate"><span class="pre">COD.get_structure_by_formula()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_structure_by_id"><code class="docutils literal notranslate"><span class="pre">COD.get_structure_by_id()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.ext.matproj">pymatgen.ext.matproj module</a><ul>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRestError"><code class="docutils literal notranslate"><span class="pre">MPRestError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester"><code class="docutils literal notranslate"><span class="pre">MPRester</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.ext.matproj_legacy">pymatgen.ext.matproj_legacy module</a><ul>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.MPRestError"><code class="docutils literal notranslate"><span class="pre">MPRestError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType"><code class="docutils literal notranslate"><span class="pre">TaskType</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF"><code class="docutils literal notranslate"><span class="pre">TaskType.GGAU_DEF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE"><code class="docutils literal notranslate"><span class="pre">TaskType.GGAU_LINE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT"><code class="docutils literal notranslate"><span class="pre">TaskType.GGAU_OPT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC"><code class="docutils literal notranslate"><span class="pre">TaskType.GGAU_STATIC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL"><code class="docutils literal notranslate"><span class="pre">TaskType.GGAU_STATIC_DIEL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM"><code class="docutils literal notranslate"><span class="pre">TaskType.GGAU_UNIFORM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_DEF"><code class="docutils literal notranslate"><span class="pre">TaskType.GGA_DEF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_LINE"><code class="docutils literal notranslate"><span class="pre">TaskType.GGA_LINE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_OPT"><code class="docutils literal notranslate"><span class="pre">TaskType.GGA_OPT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC"><code class="docutils literal notranslate"><span class="pre">TaskType.GGA_STATIC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL"><code class="docutils literal notranslate"><span class="pre">TaskType.GGA_STATIC_DIEL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM"><code class="docutils literal notranslate"><span class="pre">TaskType.GGA_UNIFORM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL"><code class="docutils literal notranslate"><span class="pre">TaskType.LDA_STATIC_DIEL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT"><code class="docutils literal notranslate"><span class="pre">TaskType.SCAN_OPT</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.ext.matproj_legacy.get_chunks"><code class="docutils literal notranslate"><span class="pre">get_chunks()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.ext.optimade">pymatgen.ext.optimade module</a><ul>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester"><code class="docutils literal notranslate"><span class="pre">OptimadeRester</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.aliases"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.aliases</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.describe"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.describe()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.get_snls"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.get_snls()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.get_snls_with_filter()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.get_structures"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.get_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.get_structures_with_filter()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.mandatory_response_fields</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.refresh_aliases"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.refresh_aliases()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider"><code class="docutils literal notranslate"><span class="pre">Provider</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider.base_url"><code class="docutils literal notranslate"><span class="pre">Provider.base_url</span></code></a></li>
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<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider.prefix"><code class="docutils literal notranslate"><span class="pre">Provider.prefix</span></code></a></li>
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<section id="module-pymatgen.ext">
<span id="pymatgen-ext-namespace"></span><h1>pymatgen.ext namespace<a class="headerlink" href="#module-pymatgen.ext" title="Link to this heading"></a></h1>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.ext.cod">
<span id="pymatgen-ext-cod-module"></span><h2>pymatgen.ext.cod module<a class="headerlink" href="#module-pymatgen.ext.cod" title="Link to this heading"></a></h2>
<p>This module provides classes to interface with the Crystallography Open
Database. If you use data from the COD, please cite the following works (as
stipulated by the COD developers).</p>
<blockquote>
<div><p>Merkys, A., Vaitkus, A., Butkus, J., Okulič-Kazarinas, M., Kairys, V. &
Gražulis, S. (2016) “COD::CIF::Parser: an error-correcting CIF parser for
the Perl language”. Journal of Applied Crystallography 49.</p>
<p>Gražulis, S., Merkys, A., Vaitkus, A. & Okulič-Kazarinas, M. (2015)
“Computing stoichiometric molecular composition from crystal structures”.
Journal of Applied Crystallography 48, 85-91.</p>
<p>Gražulis, S., Daškevič, A., Merkys, A., Chateigner, D., Lutterotti, L.,
Quirós, M., Serebryanaya, N. R., Moeck, P., Downs, R. T. & LeBail, A.
(2012) “Crystallography Open Database (COD): an open-access collection of
crystal structures and platform for world-wide collaboration”. Nucleic
Acids Research 40, D420-D427.</p>
<p>Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. T., Quiros, M.,
Lutterotti, L., Manakova, E., Butkus, J., Moeck, P. & Le Bail, A. (2009)
“Crystallography Open Database - an open-access collection of crystal
structures”. J. Appl. Cryst. 42, 726-729.</p>
<p>Downs, R. T. & Hall-Wallace, M. (2003) “The American Mineralogist Crystal
Structure Database”. American Mineralogist 88, 247-250.</p>
</div></blockquote>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.cod.COD">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">COD</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</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/../ext/cod.py#L42-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>An interface to the Crystallography Open Database.</p>
<dl class="simple">
<dt>Reference:</dt><dd><p><a class="reference external" href="https://wiki.crystallography.net/RESTful_API/">https://wiki.crystallography.net/RESTful_API/</a></p>
</dd>
</dl>
<p>Initialize the COD class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>timeout</strong> (<em>int</em>) – request timeout in seconds.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_cod_ids">
<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</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">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/../ext/cod.py#L59-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
<dd><p>Query the COD for all COD IDs associated with a formula.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>formula</strong> (<em>str</em>) – The formula to request</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_formula">
<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'structure'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cod_id'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sg'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span 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/../ext/cod.py#L99-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
<dd><p>Query the COD for structures by formula.</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>formula</strong> (<em>str</em>) – Chemical formula.</p></li>
<li><p><strong>kwargs</strong> – All kwargs supported by Structure.from_str.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>{“structure”: Structure, “cod_id”: int, “sg”: “P n m a”}</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>A list of dict of</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_id">
<span class="sig-name descname"><span class="pre">get_structure_by_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cod_id</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">timeout</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="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/cod.py#L78-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_id" title="Link to this definition"></a></dt>
<dd><p>Query the COD for a structure by ID.</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>cod_id</strong> (<em>int</em>) – COD ID.</p></li>
<li><p><strong>timeout</strong> (<em>int</em>) – DEPRECATED. request timeout in seconds.</p></li>
<li><p><strong>kwargs</strong> – kwargs passed to Structure.from_str.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A Structure.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.ext.matproj">
<span id="pymatgen-ext-matproj-module"></span><h2>pymatgen.ext.matproj module<a class="headerlink" href="#module-pymatgen.ext.matproj" title="Link to this heading"></a></h2>
<p>This module provides classes to interface with the Materials Project REST
API v2 to enable the creation of data structures and pymatgen objects using
Materials Project data.</p>
<p>To make use of the Materials API, you need to be a registered user of the
Materials Project, and obtain an API key by going to your dashboard at
<a class="reference external" href="https://materialsproject.org/dashboard">https://materialsproject.org/dashboard</a>.</p>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRestError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/matproj.py#L429-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRestError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Exception class for legacy MPRestAdaptor. Raised when query is malformed.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/matproj.py#L381-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A class to conveniently interface with the new and legacy Materials Project REST interface.</p>
<p>The recommended way to use MPRester is as a context manager to ensure
that sessions are properly closed after usage:</p>
<blockquote>
<div><dl class="simple">
<dt>with MPRester(“API_KEY”) as mpr:</dt><dd><p>docs = mpr.call_some_method()</p>
</dd>
</dl>
</div></blockquote>
<p>MPRester uses the “requests” package, which provides HTTP connection
pooling. All connections are made via https for security.</p>
<p>For more advanced uses of the Materials API, please consult the API
documentation at <a class="reference external" href="https://materialsproject.org/api">https://materialsproject.org/api</a> and <a class="reference external" href="https://docs.materialsproject.org">https://docs.materialsproject.org</a>.</p>
<p>This class handles the transition between old and new MP API, making it easy to switch between them
by passing a new (length 32) or old (15 <= length <= 17) API key. See <a class="reference external" href="https://docs.materialsproject.org">https://docs.materialsproject.org</a>
for which API to use.</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> – Pass through to either legacy or new MPRester.</p></li>
<li><p><strong>**kwargs</strong> – Pass through to either legacy or new MPRester.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.ext.matproj_legacy">
<span id="pymatgen-ext-matproj-legacy-module"></span><h2>pymatgen.ext.matproj_legacy module<a class="headerlink" href="#module-pymatgen.ext.matproj_legacy" title="Link to this heading"></a></h2>
<p>This module provides classes to interface with the Materials Project REST
API v1 to enable the creation of data structures and pymatgen objects using
Materials Project data.</p>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.MPRestError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/matproj_legacy.py#L1656-L1657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.MPRestError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Exception class for legacy MPRestAdaptor. Raised when query is malformed.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TaskType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/matproj_legacy.py#L48-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>task types available in legacy MP data.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF">
<span class="sig-name descname"><span class="pre">GGAU_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE">
<span class="sig-name descname"><span class="pre">GGAU_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT">
<span class="sig-name descname"><span class="pre">GGAU_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC">
<span class="sig-name descname"><span class="pre">GGAU_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL">
<span class="sig-name descname"><span class="pre">GGAU_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM">
<span class="sig-name descname"><span class="pre">GGAU_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_DEF">
<span class="sig-name descname"><span class="pre">GGA_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_DEF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_LINE">
<span class="sig-name descname"><span class="pre">GGA_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_LINE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_OPT">
<span class="sig-name descname"><span class="pre">GGA_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_OPT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC">
<span class="sig-name descname"><span class="pre">GGA_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL">
<span class="sig-name descname"><span class="pre">GGA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM">
<span class="sig-name descname"><span class="pre">GGA_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL">
<span class="sig-name descname"><span class="pre">LDA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'LDA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT">
<span class="sig-name descname"><span class="pre">SCAN_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SCAN</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.get_chunks">
<span class="sig-name descname"><span class="pre">get_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sequence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/matproj_legacy.py#L1660-L1670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.get_chunks" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>sequence</strong> (<em>Sequence</em><em>[</em><em>Any</em><em>]</em>) – Any sequence.</p></li>
<li><p><strong>size</strong> (<em>int</em>) – Chunk length. Defaults to 1.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>input sequence in chunks of length size.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[Sequence[Any]]</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.ext.optimade">
<span id="pymatgen-ext-optimade-module"></span><h2>pymatgen.ext.optimade module<a class="headerlink" href="#module-pymatgen.ext.optimade" title="Link to this heading"></a></h2>
<p>Optimade support.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aliases_or_resource_urls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><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">refresh_aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/optimade.py#L38-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Call OPTIMADE-compliant APIs, see <a class="reference external" href="https://optimade.org">https://optimade.org</a> and [1].</p>
<p>This class is ready to use but considered in-development and subject to change.</p>
<p>Please also consider using the client in “OPTIMADE Python tools”:</p>
<p><a class="reference external" href="https://www.optimade.org/optimade-python-tools/latest/getting_started/client/">https://www.optimade.org/optimade-python-tools/latest/getting_started/client/</a></p>
<p>The “OPTIMADE Python tools” client is less integrated with pymatgen, but
more actively developed for the latest OPTIMADE features.</p>
<dl class="simple">
<dt>[1] Andersen, C.W., <em>et al</em>.</dt><dd><p>OPTIMADE, an API for exchanging materials data.
Sci Data 8, 217 (2021). <a class="reference external" href="https://doi.org/10.1038/s41597-021-00974-z">https://doi.org/10.1038/s41597-021-00974-z</a></p>
</dd>
</dl>
<p>OPTIMADE is an effort to provide a standardized interface to retrieve information
from many different materials science databases.</p>
<p>This is a client to retrieve structures from OPTIMADE v1 compliant endpoints. It
does not yet support all features of the OPTIMADE v1 specification but is intended
as a way to quickly search an endpoint in a way familiar to users of pymatgen without
needing to know the full OPTIMADE specification.</p>
<p>For advanced usage, please see the OPTIMADE documentation at optimade.org and
consider calling the APIs directly.</p>
<p>For convenience, known OPTIMADE endpoints have been given aliases in pymatgen to save
typing the full URL.</p>
<p>To get an up-to-date list aliases, generated from the current list of OPTIMADE providers
at optimade.org, call the refresh_aliases() method or pass refresh_aliases=True when
creating instances of this class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>aliases_or_resource_urls</strong> – the alias or structure resource URL or a list of</p></li>
<li><p><strong>URLs</strong> (<em>aliases</em><em> or </em><em>resource</em>)</p></li>
<li><p><strong>not</strong> (<em>if providing the resource URL directly it should</em>)</p></li>
<li><p><strong>index</strong> (<em>be an</em>)</p></li>
<li><p><strong>"v1/structures"</strong> (<em>this interface can only currently access the</em>)</p></li>
<li><p><strong>URL</strong> (<em>information from the specified resource</em>)</p></li>
<li><p><strong>refresh_aliases</strong> – if True, use an up-to-date list of providers/aliases from the live</p></li>
<li><p><strong>https</strong> (<em>list</em><em> of </em><em>OPTIMADE providers hosted at</em>) – //providers.optimade.org.</p></li>
<li><p><strong>timeout</strong> – number of seconds before an attempted request is abandoned, a good</p></li>
<li><p><strong>providers</strong> (<em>timeout is useful when querying many</em>)</p></li>
<li><p><strong>offline</strong> (<em>some</em><em> of </em><em>which may be</em>)</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.aliases">
<span class="sig-name descname"><span class="pre">aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'aflow':</span> <span class="pre">'https://aflow.org/API/optimade/',</span> <span class="pre">'alexandria':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbe':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbesol':</span> <span class="pre">'https://alexandria.icams.rub.de/pbesol',</span> <span class="pre">'cmr':</span> <span class="pre">'https://cmr-optimade.fysik.dtu.dk',</span> <span class="pre">'cod':</span> <span class="pre">'https://www.crystallography.net/cod/optimade',</span> <span class="pre">'jarvis':</span> <span class="pre">'https://jarvis.nist.gov/optimade/jarvisdft',</span> <span class="pre">'mcloud.2dtopo':</span> <span class="pre">'https://aiida.materialscloud.org/2dtopo/optimade',</span> <span class="pre">'mcloud.curated-cofs':</span> <span class="pre">'https://aiida.materialscloud.org/curated-cofs/optimade',</span> <span class="pre">'mcloud.mc2d':</span> <span class="pre">'https://aiida.materialscloud.org/mc2d/optimade',</span> <span class="pre">'mcloud.mc3d':</span> <span class="pre">'https://aiida.materialscloud.org/mc3d/optimade',</span> <span class="pre">'mcloud.optimade-sample':</span> <span class="pre">'https://aiida.materialscloud.org/optimade-sample/optimade',</span> <span class="pre">'mcloud.pyrene-mofs':</span> <span class="pre">'https://aiida.materialscloud.org/pyrene-mofs/optimade',</span> <span class="pre">'mcloud.scdm':</span> <span class="pre">'https://aiida.materialscloud.org/autowannier/optimade',</span> <span class="pre">'mcloud.stoceriaitf':</span> <span class="pre">'https://aiida.materialscloud.org/stoceriaitf/optimade',</span> <span class="pre">'mcloud.tc-applicability':</span> <span class="pre">'https://aiida.materialscloud.org/tc-applicability/optimade',</span> <span class="pre">'mcloud.tin-antimony-sulfoiodide':</span> <span class="pre">'https://aiida.materialscloud.org/tin-antimony-sulfoiodide/optimade',</span> <span class="pre">'mp':</span> <span class="pre">'https://optimade.materialsproject.org',</span> <span class="pre">'mpdd':</span> <span class="pre">'http://mpddoptimade.phaseslab.org',</span> <span class="pre">'mpds':</span> <span class="pre">'https://api.mpds.io',</span> <span class="pre">'nmd':</span> <span class="pre">'https://nomad-lab.eu/prod/rae/optimade/',</span> <span class="pre">'odbx':</span> <span class="pre">'https://optimade.odbx.science',</span> <span class="pre">'odbx.gnome':</span> <span class="pre">'https://optimade-gnome.odbx.science',</span> <span class="pre">'odbx.odbx_misc':</span> <span class="pre">'https://optimade-misc.odbx.science',</span> <span class="pre">'omdb.omdb_production':</span> <span class="pre">'https://optimade.openmaterialsdb.se',</span> <span class="pre">'oqmd':</span> <span class="pre">'https://oqmd.org/optimade/',</span> <span class="pre">'tcod':</span> <span class="pre">'https://www.crystallography.net/tcod/optimade',</span> <span class="pre">'twodmatpedia':</span> <span class="pre">'http://optimade.2dmatpedia.org'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.aliases" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.describe">
<span class="sig-name descname"><span class="pre">describe</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/../ext/optimade.py#L185-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.describe" title="Link to this definition"></a></dt>
<dd><p>Human-readable information about the resources being searched by the OptimadeRester.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_snls">
<span class="sig-name descname"><span class="pre">get_snls</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><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">nelements</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">nsites</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">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><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">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/optimade.py#L267-L308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls" title="Link to this definition"></a></dt>
<dd><p>Retrieve StructureNL from OPTIMADE providers.</p>
<p>A StructureNL is an object provided by pymatgen which combines Structure with
associated metadata, such as the URL is was downloaded from and any additional namespaced
data.</p>
<p>Not all functionality of OPTIMADE is currently exposed in this convenience method. To
use a custom filter, call get_structures_with_filter().</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>elements</strong> – List of elements</p></li>
<li><p><strong>nelements</strong> – Number of elements, e.g. 4 or [2, 5] for the range >=2 and <=5</p></li>
<li><p><strong>nsites</strong> – Number of sites, e.g. 4 or [2, 5] for the range >=2 and <=5</p></li>
<li><p><strong>chemical_formula_anonymous</strong> – The desired chemical formula in OPTIMADE anonymous formula format</p></li>
<li><p><strong>format</strong> (<em>this is different from the pymatgen</em>)</p></li>
<li><p><strong>"A2BC"</strong><strong>)</strong><strong>.</strong> (<em>e.g. pymatgen "ABC2" should become</em>)</p></li>
<li><p><strong>chemical_formula_hill</strong> – The desired chemical formula in the OPTIMADE take on the Hill formula format.</p></li>
<li><p><strong>Again</strong> (<em>(</em><em>NB.</em>)</p></li>
<li><p><strong>format</strong></p></li>
<li><p><strong>chemical</strong> (<em>as the OPTIMADE version is a reduced</em>)</p></li>
<li><p><strong>ordering.</strong><strong>)</strong> (<em>formula simply using the IUPAC/Hill</em>)</p></li>
<li><p><strong>additional_response_fields</strong> – Any additional fields desired from the OPTIMADE API,</p></li>
<li><p><strong>dictionary.</strong> (<em>these will be stored under the '_optimade' key in each StructureNL.data</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>keyed by that database provider’s id system</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL">StructureNL</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter">
<span class="sig-name descname"><span class="pre">get_snls_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</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">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><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">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../ext/optimade.py#L327-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter" title="Link to this definition"></a></dt>
<dd><p>Get structures satisfying a given OPTIMADE filter.</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>optimade_filter</strong> – An OPTIMADE-compliant filter</p></li>
<li><p><strong>additional_response_fields</strong> – Any additional fields desired from the OPTIMADE API,</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>keyed by that database provider’s id system</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <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 method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_structures">
<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><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">nelements</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">nsites</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">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span 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/../ext/optimade.py#L231-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures" title="Link to this definition"></a></dt>
<dd><p>Retrieve Structures from OPTIMADE providers.</p>
<p>Not all functionality of OPTIMADE is currently exposed in this convenience method. To
use a custom filter, call get_structures_with_filter().</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>elements</strong> – List of elements</p></li>
<li><p><strong>nelements</strong> – Number of elements, e.g. 4 or [2, 5] for the range >=2 and <=5</p></li>
<li><p><strong>nsites</strong> – Number of sites, e.g. 4 or [2, 5] for the range >=2 and <=5</p></li>
<li><p><strong>chemical_formula_anonymous</strong> – The desired chemical formula in OPTIMADE anonymous formula format</p></li>
<li><p><strong>format</strong> (<em>this is different from the pymatgen</em>)</p></li>
<li><p><strong>"A2BC"</strong><strong>)</strong><strong>.</strong> (<em>e.g. pymatgen "ABC2" should become</em>)</p></li>
<li><p><strong>chemical_formula_hill</strong> – The desired chemical formula in the OPTIMADE take on the Hill formula format.</p></li>
<li><p><strong>Again</strong> (<em>(</em><em>NB.</em>)</p></li>
<li><p><strong>format</strong></p></li>
<li><p><strong>chemical</strong> (<em>as the OPTIMADE version is a reduced</em>)</p></li>
<li><p><strong>ordering.</strong><strong>)</strong> (<em>formula simply using the IUPAC/Hill</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>keyed by that database provider’s id system</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <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 method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter">
<span class="sig-name descname"><span class="pre">get_structures_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span 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/../ext/optimade.py#L310-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter" title="Link to this definition"></a></dt>
<dd><p>Get structures satisfying a given OPTIMADE filter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>optimade_filter</strong> – An OPTIMADE-compliant filter</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>keyed by that database provider’s id system</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields">
<span class="sig-name descname"><span class="pre">mandatory_response_fields</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lattice_vectors',</span> <span class="pre">'cartesian_site_positions',</span> <span class="pre">'species',</span> <span class="pre">'species_at_sites')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.refresh_aliases">
<span class="sig-name descname"><span class="pre">refresh_aliases</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">providers_url</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'https://providers.optimade.org/providers.json'</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/../ext/optimade.py#L594-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.refresh_aliases" title="Link to this definition"></a></dt>
<dd><p>Update available OPTIMADE structure resources based on the current list of OPTIMADE
providers.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Provider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_url</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">description</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">homepage</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">prefix</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/../ext/optimade.py#L28-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
<p>TODO: Import optimade-python-tool’s data structures will make more sense.</p>
<p>Create new instance of Provider(name, base_url, description, homepage, prefix)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.base_url">
<span class="sig-name descname"><span class="pre">base_url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.base_url" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.description">
<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.description" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 2</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.homepage">
<span class="sig-name descname"><span class="pre">homepage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.homepage" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 3</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.name">
<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.name" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.prefix">
<span class="sig-name descname"><span class="pre">prefix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.prefix" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 4</p>
</dd></dl>
</dd></dl>
</section>
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