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@bernstei
bernstei committed Oct 26, 2023
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2 changes: 1 addition & 1 deletion command_line.automatic_docs.html
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Expand Up @@ -473,7 +473,7 @@ <h2>error<a class="headerlink" href="#wfl-error" title="Permalink to this headin
<dl class="std option">
<dt class="sig sig-object std" id="cmdoption-wfl-error-cp">
<span class="sig-name descname"><span class="pre">-cp</span></span><span class="sig-prename descclassname"></span><span class="sig-prename descclassname"><span class="pre">,</span> </span><span class="sig-name descname"><span class="pre">--config-properties</span></span><span class="sig-prename descclassname"> <span class="pre">&lt;config_properties&gt;</span></span><a class="headerlink" href="#cmdoption-wfl-error-cp" title="Permalink to this definition">#</a></dt>
<dd><p>Multiple <code class="docutils literal notranslate"><span class="pre">Atoms.info</span></code> calculated properties (to be prefixed by <code class="docutils literal notranslate"><span class="pre">ref_property_prefix</span></code> or <code class="docutils literal notranslate"><span class="pre">calc_property_prefix</span></code>) to compute error for. <code class="docutils literal notranslate"><span class="pre">virial</span></code> will be reconstructed from <code class="docutils literal notranslate"><span class="pre">stress</span></code>. Properties can end with <code class="docutils literal notranslate"><span class="pre">/atom</span></code> or <code class="docutils literal notranslate"><span class="pre">/comp</span></code> for different components being counted separately. Default of [“energy/atom”, “virial/atom/comp”]only used if neither <code class="docutils literal notranslate"><span class="pre">config_properties</span></code> nor <code class="docutils literal notranslate"><span class="pre">atom_properties</span></code> is present.</p>
<dd><p>Multiple <code class="docutils literal notranslate"><span class="pre">Atoms.info</span></code> calculated properties (to be prefixed by <code class="docutils literal notranslate"><span class="pre">ref_property_prefix</span></code> or <code class="docutils literal notranslate"><span class="pre">calc_property_prefix</span></code>) to compute error for. <code class="docutils literal notranslate"><span class="pre">virial</span></code> will be reconstructed from <code class="docutils literal notranslate"><span class="pre">stress</span></code>. Properties can end with <code class="docutils literal notranslate"><span class="pre">/atom</span></code> or <code class="docutils literal notranslate"><span class="pre">/comp</span></code> for different components being counted separately. Default of [“energy/atom”, “virial/atom/comp”] only used if neither <code class="docutils literal notranslate"><span class="pre">config_properties</span></code> nor <code class="docutils literal notranslate"><span class="pre">atom_properties</span></code> is present.</p>
</dd></dl>

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34 changes: 27 additions & 7 deletions genindex.html
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Expand Up @@ -816,10 +816,10 @@ <h2 id="A">A</h2>
</li>
<li><a href="wfl.utils.html#wfl.utils.at_copy_save_results.at_copy_save_results">at_copy_save_results() (in module wfl.utils.at_copy_save_results)</a>
</li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="wfl.utils.html#wfl.utils.configs.atomization_energy">atomization_energy() (in module wfl.utils.configs)</a>
</li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="wfl.generate.md_PROTECT.html#wfl.generate.md.abort.AbortOnCollision.atoms_ok">atoms_ok() (wfl.generate.md.abort.AbortOnCollision method)</a>

<ul>
Expand All @@ -828,12 +828,24 @@ <h2 id="A">A</h2>
</ul></li>
<li><a href="wfl.utils.html#wfl.utils.misc.atoms_to_list">atoms_to_list() (in module wfl.utils.misc)</a>
</li>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.autoparainfo.AutoparaInfo">AutoparaInfo (class in wfl.autoparallelize.autoparainfo)</a>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.AutoparaInfo">AutoparaInfo (class in wfl.autoparallelize)</a>

<ul>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.autoparainfo.AutoparaInfo">(class in wfl.autoparallelize.autoparainfo)</a>
</li>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.base.autoparallelize">autoparallelize() (in module wfl.autoparallelize.base)</a>
</ul></li>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.autoparallelize">autoparallelize() (in module wfl.autoparallelize)</a>

<ul>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.base.autoparallelize">(in module wfl.autoparallelize.base)</a>
</li>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.base.autoparallelize_docstring">autoparallelize_docstring() (in module wfl.autoparallelize.base)</a>
</ul></li>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.autoparallelize_docstring">autoparallelize_docstring() (in module wfl.autoparallelize)</a>

<ul>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.base.autoparallelize_docstring">(in module wfl.autoparallelize.base)</a>
</li>
</ul></li>
</ul></td>
</tr></table>

Expand Down Expand Up @@ -1475,8 +1487,12 @@ <h2 id="R">R</h2>
</li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.remoteinfo.RemoteInfo">RemoteInfo (class in wfl.autoparallelize.remoteinfo)</a>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.RemoteInfo">RemoteInfo (class in wfl.autoparallelize)</a>

<ul>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.remoteinfo.RemoteInfo">(class in wfl.autoparallelize.remoteinfo)</a>
</li>
</ul></li>
<li><a href="wfl.utils.html#wfl.utils.replace_eval_in_strs.replace_eval_in_strs">replace_eval_in_strs() (in module wfl.utils.replace_eval_in_strs)</a>
</li>
<li><a href="wfl.utils.html#wfl.utils.round_sig_figs.round_sig_figs">round_sig_figs() (in module wfl.utils.round_sig_figs)</a>
Expand Down Expand Up @@ -1560,8 +1576,12 @@ <h2 id="T">T</h2>
<h2 id="U">U</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.autoparainfo.AutoparaInfo.update_defaults">update_defaults() (wfl.autoparallelize.autoparainfo.AutoparaInfo method)</a>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.AutoparaInfo.update_defaults">update_defaults() (wfl.autoparallelize.AutoparaInfo method)</a>

<ul>
<li><a href="wfl.autoparallelize.html#wfl.autoparallelize.autoparainfo.AutoparaInfo.update_defaults">(wfl.autoparallelize.autoparainfo.AutoparaInfo method)</a>
</li>
</ul></li>
</ul></td>
</tr></table>

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2 changes: 1 addition & 1 deletion overview.queued.html
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Expand Up @@ -470,7 +470,7 @@ <h2>Example<a class="headerlink" href="#example" title="Permalink to this headin
<div class="section" id="wfl-expyre-info-syntax">
<h2>WFL_EXPYRE_INFO syntax<a class="headerlink" href="#wfl-expyre-info-syntax" title="Permalink to this heading">#</a></h2>
<p>The <code class="docutils literal notranslate"><span class="pre">WFL_EXPYRE_INFO</span></code> variable contains a JSON or the name of a file that contains a JSON. The JSON encodes a dict with keys
indicating particular function calls, and values containing arguments for constructing <a class="reference internal" href="#wfl.autoparallelize.RemoteInfo"><span class="xref myst"><code class="docutils literal notranslate"><span class="pre">RemoteInfo</span></code></span></a> objects.</p>
indicating particular function calls, and values containing arguments for constructing <a class="reference internal" href="wfl.autoparallelize.html#wfl.autoparallelize.RemoteInfo" title="wfl.autoparallelize.RemoteInfo"><span class="xref myst py py-class"><code class="docutils literal notranslate"><span class="pre">RemoteInfo</span></code></span></a> objects.</p>
<div class="section" id="keys">
<h3>Keys<a class="headerlink" href="#keys" title="Permalink to this heading">#</a></h3>
<p>Each key consist of a comma separated list of <code class="docutils literal notranslate"><span class="pre">remote_label</span></code> or <code class="docutils literal notranslate"><span class="pre">&quot;end_of_path_to_file::function_name&quot;</span></code>.</p>
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2 changes: 1 addition & 1 deletion searchindex.js
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