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API_Docs.html
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<!DOCTYPE html>
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<title>API_Docs — AGAT 2022.10.04 documentation</title>
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<li class="toctree-l1 current"><a class="current reference internal" href="#">API_Docs</a><ul>
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<section id="api-docs">
<h1>API_Docs<a class="headerlink" href="#api-docs" title="Permalink to this heading">¶</a></h1>
<section id="default-parameters">
<h2>default_parameters<a class="headerlink" href="#default-parameters" title="Permalink to this heading">¶</a></h2>
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<ul>
<li class="toctree-l1"><a class="reference internal" href="Default%20parameters.html">Default parameters</a><ul>
<li class="toctree-l2"><a class="reference internal" href="Default%20parameters.html#default-elements"><code class="docutils literal notranslate"><span class="pre">default_elements</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="Default%20parameters.html#default-build-properties"><code class="docutils literal notranslate"><span class="pre">default_build_properties</span> </code></a></li>
<li class="toctree-l2"><a class="reference internal" href="Default%20parameters.html#default-data-config"><code class="docutils literal notranslate"><span class="pre">default_data_config</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="Default%20parameters.html#default-train-config"><code class="docutils literal notranslate"><span class="pre">default_train_config</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="Default%20parameters.html#default-ase-calculator-config"><code class="docutils literal notranslate"><span class="pre">default_ase_calculator_config</span></code>.</a></li>
<li class="toctree-l2"><a class="reference internal" href="Default%20parameters.html#default-high-throughput-config"><code class="docutils literal notranslate"><span class="pre">default_high_throughput_config</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="Default%20parameters.html#default-hp-dft-config"><code class="docutils literal notranslate"><span class="pre">default_hp_dft_config</span></code></a></li>
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<li class="toctree-l2"><a class="reference internal" href="API_Docs/lib/adsorbate_poscar.html">adsorbate_poscar</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/lib/exceptions.html">exceptions</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/lib/file_lib.html">file_lib</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/lib/high_throughput_lib.html">high_throughput_lib</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/lib/incar_tag.html">incar_tag</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/lib/model_lib.html">model_lib</a></li>
</ul>
</li>
</ul>
</div>
</section>
<section id="data">
<h2>data<a class="headerlink" href="#data" title="Permalink to this heading">¶</a></h2>
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<ul>
<li class="toctree-l1"><a class="reference internal" href="API_Docs/data.html">data</a><ul>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/data/atomic_feature.html">atomic_feature</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/data/build_dataset.html">build_dataset</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/data/load_dataset.html">load_dataset</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/data/PymatgenStructureAnalyzer.html">PymatgenStructureAnalyzer</a></li>
</ul>
</li>
</ul>
</div>
</section>
<section id="model">
<h2>model<a class="headerlink" href="#model" title="Permalink to this heading">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="API_Docs/model.html">model</a><ul>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/model/layer.html">layer</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/model/model.html">model</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/model/fit.html">fit</a></li>
</ul>
</li>
</ul>
</div>
</section>
<section id="app">
<h2>app<a class="headerlink" href="#app" title="Permalink to this heading">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="API_Docs/app.html">app</a><ul>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/app/app.html">app</a></li>
<li class="toctree-l2"><a class="reference internal" href="API_Docs/app/cata.html">cata</a><ul>
<li class="toctree-l3"><a class="reference internal" href="API_Docs/app/cata/find_adsorption_site.html">find_adsorption_site</a></li>
<li class="toctree-l3"><a class="reference internal" href="API_Docs/app/cata/generate_adsorption_sites.html">generate_adsorption_sites_ase</a></li>
<li class="toctree-l3"><a class="reference internal" href="API_Docs/app/cata/high_throughput_dft_calculation.html">high_throughput_dft_calculation</a></li>
<li class="toctree-l3"><a class="reference internal" href="API_Docs/app/cata/high_throughput_predict.html">high_throughput_predict</a></li>
<li class="toctree-l3"><a class="reference internal" href="API_Docs/app/cata/increase_vacuum.html">increase_vacuum</a></li>
<li class="toctree-l3"><a class="reference internal" href="API_Docs/app/cata/volcano_2e.html">volcano_2e</a></li>
<li class="toctree-l3"><a class="reference internal" href="API_Docs/app/cata/volcano_plot.html">volcano_plot</a></li>
</ul>
</li>
</ul>
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</ul>
</div>
</section>
</section>
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