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@bernstei
bernstei committed Dec 19, 2023
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6 changes: 4 additions & 2 deletions genindex.html
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Expand Up @@ -1417,6 +1417,8 @@ <h2 id="O">O</h2>
<h2 id="P">P</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="wfl.calculators.html#wfl.calculators.vasp.Vasp.param_dict_of_key">param_dict_of_key() (wfl.calculators.vasp.Vasp method)</a>
</li>
<li><a href="wfl.cli.html#wfl.cli.cli_options.param_fname">param_fname() (in module wfl.cli.cli_options)</a>
</li>
<li><a href="wfl.utils.html#wfl.utils.params.Params">Params (class in wfl.utils.params)</a>
Expand All @@ -1436,11 +1438,11 @@ <h2 id="P">P</h2>
<li><a href="wfl.fit.modify_database.html#wfl.fit.modify_database.gap_rss_set_config_sigmas_from_convex_hull.piecewise_linear">piecewise_linear() (in module wfl.fit.modify_database.gap_rss_set_config_sigmas_from_convex_hull)</a>
</li>
<li><a href="wfl.select.html#wfl.select.by_descriptor.prep_descs_and_exclude">prep_descs_and_exclude() (in module wfl.select.by_descriptor)</a>
</li>
<li><a href="wfl.fit.gap.html#wfl.fit.gap.multistage.prep_params">prep_params() (in module wfl.fit.gap.multistage)</a>
</li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="wfl.fit.gap.html#wfl.fit.gap.multistage.prep_params">prep_params() (in module wfl.fit.gap.multistage)</a>
</li>
<li><a href="wfl.generate.html#wfl.generate.atoms_and_dimers.prepare">prepare() (in module wfl.generate.atoms_and_dimers)</a>
</li>
<li><a href="wfl.fit.html#wfl.fit.ace.prepare_configs">prepare_configs() (in module wfl.fit.ace)</a>
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2 changes: 1 addition & 1 deletion searchindex.js
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7 changes: 7 additions & 0 deletions wfl.calculators.html
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Expand Up @@ -422,6 +422,7 @@ <h2> Contents </h2>
<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp"><code class="docutils literal notranslate"><span class="pre">Vasp</span></code></a><ul class="nav section-nav flex-column">
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.calculate"><code class="docutils literal notranslate"><span class="pre">Vasp.calculate()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.default_parameters"><code class="docutils literal notranslate"><span class="pre">Vasp.default_parameters</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.param_dict_of_key"><code class="docutils literal notranslate"><span class="pre">Vasp.param_dict_of_key()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.per_config_restore"><code class="docutils literal notranslate"><span class="pre">Vasp.per_config_restore()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.per_config_setup"><code class="docutils literal notranslate"><span class="pre">Vasp.per_config_setup()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.wfl_generic_num_inputs_per_python_subprocess"><code class="docutils literal notranslate"><span class="pre">Vasp.wfl_generic_num_inputs_per_python_subprocess</span></code></a></li>
Expand Down Expand Up @@ -946,6 +947,11 @@ <h3>Parameter:<a class="headerlink" href="#parameter" title="Permalink to this h
<dd><p>Default parameters</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="wfl.calculators.vasp.Vasp.param_dict_of_key">
<span class="sig-name descname"><span class="pre">param_dict_of_key</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">k</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#wfl.calculators.vasp.Vasp.param_dict_of_key" title="Permalink to this definition">#</a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="wfl.calculators.vasp.Vasp.per_config_restore">
<span class="sig-name descname"><span class="pre">per_config_restore</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#wfl.calculators.vasp.Vasp.per_config_restore" title="Permalink to this definition">#</a></dt>
Expand Down Expand Up @@ -1133,6 +1139,7 @@ <h3>Parameter:<a class="headerlink" href="#parameter" title="Permalink to this h
<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp"><code class="docutils literal notranslate"><span class="pre">Vasp</span></code></a><ul class="nav section-nav flex-column">
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.calculate"><code class="docutils literal notranslate"><span class="pre">Vasp.calculate()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.default_parameters"><code class="docutils literal notranslate"><span class="pre">Vasp.default_parameters</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.param_dict_of_key"><code class="docutils literal notranslate"><span class="pre">Vasp.param_dict_of_key()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.per_config_restore"><code class="docutils literal notranslate"><span class="pre">Vasp.per_config_restore()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.per_config_setup"><code class="docutils literal notranslate"><span class="pre">Vasp.per_config_setup()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#wfl.calculators.vasp.Vasp.wfl_generic_num_inputs_per_python_subprocess"><code class="docutils literal notranslate"><span class="pre">Vasp.wfl_generic_num_inputs_per_python_subprocess</span></code></a></li>
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1 change: 1 addition & 0 deletions wfl.html
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Expand Up @@ -528,6 +528,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Permalink to thi
<li class="toctree-l3"><a class="reference internal" href="wfl.calculators.html#wfl.calculators.vasp.Vasp"><code class="docutils literal notranslate"><span class="pre">Vasp</span></code></a><ul>
<li class="toctree-l4"><a class="reference internal" href="wfl.calculators.html#wfl.calculators.vasp.Vasp.calculate"><code class="docutils literal notranslate"><span class="pre">Vasp.calculate()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="wfl.calculators.html#wfl.calculators.vasp.Vasp.default_parameters"><code class="docutils literal notranslate"><span class="pre">Vasp.default_parameters</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="wfl.calculators.html#wfl.calculators.vasp.Vasp.param_dict_of_key"><code class="docutils literal notranslate"><span class="pre">Vasp.param_dict_of_key()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="wfl.calculators.html#wfl.calculators.vasp.Vasp.per_config_restore"><code class="docutils literal notranslate"><span class="pre">Vasp.per_config_restore()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="wfl.calculators.html#wfl.calculators.vasp.Vasp.per_config_setup"><code class="docutils literal notranslate"><span class="pre">Vasp.per_config_setup()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="wfl.calculators.html#wfl.calculators.vasp.Vasp.wfl_generic_num_inputs_per_python_subprocess"><code class="docutils literal notranslate"><span class="pre">Vasp.wfl_generic_num_inputs_per_python_subprocess</span></code></a></li>
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