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38 changes: 36 additions & 2 deletions docs/_build/html/_modules/tcutility/data/functionals.html
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Expand Up @@ -260,14 +260,15 @@ <h1>Source code for tcutility.data.functionals</h1><div class="highlight"><pre>
<span class="sd">For example, it can be useful to obtain </span>
<span class="sd">&#39;&#39;&#39;</span>
<span class="kn">import</span> <span class="nn">os</span>
<span class="kn">from</span> <span class="nn">tcutility</span> <span class="kn">import</span> <span class="n">results</span><span class="p">,</span> <span class="n">log</span>
<span class="kn">from</span> <span class="nn">tcutility</span> <span class="kn">import</span> <span class="n">results</span><span class="p">,</span> <span class="n">cache</span>


<span class="n">j</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">join</span>


<div class="viewcode-block" id="get">
<a class="viewcode-back" href="../../../api/tcutility.data.html#tcutility.data.functionals.get">[docs]</a>
<span class="nd">@cache</span><span class="o">.</span><span class="n">cache</span>
<span class="k">def</span> <span class="nf">get</span><span class="p">(</span><span class="n">functional_name</span><span class="p">:</span> <span class="nb">str</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="n">results</span><span class="o">.</span><span class="n">Result</span><span class="p">:</span>
<span class="w"> </span><span class="sd">&#39;&#39;&#39;</span>
<span class="sd"> Return information about a given functional.</span>
Expand Down Expand Up @@ -338,6 +339,8 @@ <h1>Source code for tcutility.data.functionals</h1><div class="highlight"><pre>
<span class="sd"> - ``available_in_band`` **(bool)** - whether the functional is available in BAND.</span>
<span class="sd"> - ``available_in_orca`` **(bool)** - whether the functional is available in ORCA.</span>
<span class="sd"> - ``adf_settings`` **(:class:`Result &lt;tcutility.results.result.Result&gt;`)** - the settings that are used to select the functional in the ADF input.</span>
<span class="sd"> - ``name_latex`` **(str)** - the name of the functional formatted to be used with LaTeX renderers.</span>
<span class="sd"> - ``name_html`` **(str)** - the name of the functional formatted to be used with HTML renderers.</span>
<span class="sd"> &#39;&#39;&#39;</span>
<span class="k">def</span> <span class="nf">set_dispersion</span><span class="p">(</span><span class="n">func</span><span class="p">):</span>
<span class="n">disp_map</span> <span class="o">=</span> <span class="p">{</span>
Expand Down Expand Up @@ -431,6 +434,10 @@ <h1>Source code for tcutility.data.functionals</h1><div class="highlight"><pre>
<span class="k">if</span> <span class="ow">not</span> <span class="n">line</span><span class="o">.</span><span class="n">strip</span><span class="p">():</span>
<span class="k">continue</span>

<span class="c1"># and comment lines</span>
<span class="k">if</span> <span class="n">line</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s1">&#39;#&#39;</span><span class="p">):</span>
<span class="k">continue</span>

<span class="c1"># functional names are given starting with -</span>
<span class="c1"># category names without -</span>
<span class="k">if</span> <span class="ow">not</span> <span class="n">line</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s1">&#39;- &#39;</span><span class="p">):</span>
Expand All @@ -443,8 +450,30 @@ <h1>Source code for tcutility.data.functionals</h1><div class="highlight"><pre>
<span class="c1"># separate the functional name from the line</span>
<span class="n">functional_name</span> <span class="o">=</span> <span class="n">line</span><span class="p">[</span><span class="mi">2</span><span class="p">:]</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s1">&#39;!&#39;</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s1">&#39;,&#39;</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">strip</span><span class="p">()</span>
<span class="n">func</span><span class="o">.</span><span class="n">name</span> <span class="o">=</span> <span class="n">functional_name</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_latex</span> <span class="o">=</span> <span class="n">functional_name</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_html</span> <span class="o">=</span> <span class="n">functional_name</span>
<span class="n">func</span><span class="o">.</span><span class="n">path_safe_name</span> <span class="o">=</span> <span class="n">functional_name</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;)&#39;</span><span class="p">,</span> <span class="s1">&#39;&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;(&#39;</span><span class="p">,</span> <span class="s1">&#39;&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;*&#39;</span><span class="p">,</span> <span class="s1">&#39;s&#39;</span><span class="p">)</span>

<span class="k">if</span> <span class="n">functional_name</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s1">&#39;WB&#39;</span><span class="p">):</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_latex</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_latex</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;WB&#39;</span><span class="p">,</span> <span class="sa">r</span><span class="s1">&#39;$\omega$B&#39;</span><span class="p">)</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_html</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_html</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;WB&#39;</span><span class="p">,</span> <span class="s1">&#39;&amp;omega;B&#39;</span><span class="p">)</span>

<span class="k">if</span> <span class="s1">&#39;r2SCAN&#39;</span> <span class="ow">in</span> <span class="n">functional_name</span><span class="p">:</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_latex</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_latex</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;r2SCAN&#39;</span><span class="p">,</span> <span class="sa">r</span><span class="s1">&#39;r$^2$SCAN&#39;</span><span class="p">)</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_html</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_html</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;r2SCAN&#39;</span><span class="p">,</span> <span class="s1">&#39;r&lt;sup&gt;2&lt;/sup&gt;SCAN&#39;</span><span class="p">)</span>

<span class="k">if</span> <span class="s1">&#39;and&#39;</span> <span class="ow">in</span> <span class="n">functional_name</span><span class="p">:</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_latex</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_latex</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;and&#39;</span><span class="p">,</span> <span class="s1">&#39;&amp;&#39;</span><span class="p">)</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_html</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_html</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;and&#39;</span><span class="p">,</span> <span class="s1">&#39;&amp;amp;&#39;</span><span class="p">)</span>

<span class="k">if</span> <span class="s1">&#39;*&#39;</span> <span class="ow">in</span> <span class="n">functional_name</span><span class="p">:</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_latex</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_latex</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;*&#39;</span><span class="p">,</span> <span class="sa">r</span><span class="s1">&#39;$^*$&#39;</span><span class="p">)</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_html</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_html</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;*&#39;</span><span class="p">,</span> <span class="s1">&#39;&lt;sup&gt;*&lt;/sup&gt;&#39;</span><span class="p">)</span>

<span class="k">if</span> <span class="s1">&#39;B2PIPLYP&#39;</span> <span class="ow">in</span> <span class="n">functional_name</span><span class="p">:</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_latex</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_latex</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;B2PIPLYP&#39;</span><span class="p">,</span> <span class="sa">r</span><span class="s1">&#39;B2$\pi$PLYP&#39;</span><span class="p">)</span>
<span class="n">func</span><span class="o">.</span><span class="n">name_html</span> <span class="o">=</span> <span class="n">func</span><span class="o">.</span><span class="n">name_html</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s1">&#39;B2PIPLYP&#39;</span><span class="p">,</span> <span class="s1">&#39;B2&amp;pi;PLYP&#39;</span><span class="p">)</span>

<span class="c1"># check if custom params were given for dispersion</span>
<span class="k">if</span> <span class="s1">&#39;GRIMME&#39;</span> <span class="ow">in</span> <span class="n">line</span><span class="p">:</span>
<span class="n">func</span><span class="o">.</span><span class="n">disp_params</span> <span class="o">=</span> <span class="n">line</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s1">&#39;!&#39;</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s1">&#39;,&#39;</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">strip</span><span class="p">()</span><span class="o">.</span><span class="n">strip</span><span class="p">(</span><span class="s2">&quot;&#39;&quot;</span><span class="p">)</span>
Expand All @@ -465,9 +494,14 @@ <h1>Source code for tcutility.data.functionals</h1><div class="highlight"><pre>

<span class="n">functionals</span> <span class="o">=</span> <span class="n">get_available_functionals</span><span class="p">()</span>

<span class="n">categories</span> <span class="o">=</span> <span class="p">[]</span>
<span class="k">for</span> <span class="n">functional</span> <span class="ow">in</span> <span class="n">functionals</span><span class="p">:</span>
<span class="k">if</span> <span class="n">get</span><span class="p">(</span><span class="n">functional</span><span class="p">)</span><span class="o">.</span><span class="n">category</span> <span class="ow">not</span> <span class="ow">in</span> <span class="n">categories</span><span class="p">:</span>
<span class="n">categories</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">get</span><span class="p">(</span><span class="n">functional</span><span class="p">)</span><span class="o">.</span><span class="n">category</span><span class="p">)</span>

<span class="k">if</span> <span class="vm">__name__</span> <span class="o">==</span> <span class="s1">&#39;__main__&#39;</span><span class="p">:</span>
<span class="n">log</span><span class="o">.</span><span class="n">log</span><span class="p">(</span><span class="n">get</span><span class="p">(</span><span class="s1">&#39;OLYP_D3BJ&#39;</span><span class="p">))</span>
<span class="c1"># log.log(get(&#39;OLYP_D3BJ&#39;))</span>
<span class="nb">print</span><span class="p">(</span><span class="n">get</span><span class="p">(</span><span class="s1">&#39;VWN&#39;</span><span class="p">))</span>
</pre></div>

</article>
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2 changes: 2 additions & 0 deletions docs/_build/html/api/tcutility.data.html
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Expand Up @@ -449,6 +449,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
<li><p><code class="docutils literal notranslate"><span class="pre">available_in_band</span></code> <strong>(bool)</strong> - whether the functional is available in BAND.</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">available_in_orca</span></code> <strong>(bool)</strong> - whether the functional is available in ORCA.</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">adf_settings</span></code> <strong>(:class:`Result &lt;tcutility.results.result.Result&gt;`)</strong> - the settings that are used to select the functional in the ADF input.</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">name_latex</span></code> <strong>(str)</strong> - the name of the functional formatted to be used with LaTeX renderers.</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">name_html</span></code> <strong>(str)</strong> - the name of the functional formatted to be used with HTML renderers.</p></li>
</ul>
</div></blockquote>
</dd>
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2 changes: 1 addition & 1 deletion docs/_build/html/searchindex.js
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