Documentation build

docs/_build/html/TCutility.html

@@ -267,16 +267,19 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Permalink to thi
 </li>
 <li class="toctree-l2"><a class="reference internal" href="TCutility.results.html#module-TCutility.results.ams">TCutility.results.ams</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_ams_info"><code class="docutils literal notranslate"><span class="pre">get_ams_info()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_ams_input"><code class="docutils literal notranslate"><span class="pre">get_ams_input()</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_ams_version"><code class="docutils literal notranslate"><span class="pre">get_ams_version()</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_calc_files"><code class="docutils literal notranslate"><span class="pre">get_calc_files()</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_calculation_status"><code class="docutils literal notranslate"><span class="pre">get_calculation_status()</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_history"><code class="docutils literal notranslate"><span class="pre">get_history()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_input_blocks"><code class="docutils literal notranslate"><span class="pre">get_input_blocks()</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_molecules"><code class="docutils literal notranslate"><span class="pre">get_molecules()</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.ams.get_timing"><code class="docutils literal notranslate"><span class="pre">get_timing()</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="TCutility.results.html#module-TCutility.results.adf">TCutility.results.adf</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.adf.get_calc_settings"><code class="docutils literal notranslate"><span class="pre">get_calc_settings()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.adf.get_level_of_theory"><code class="docutils literal notranslate"><span class="pre">get_level_of_theory()</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.results.html#TCutility.results.adf.get_properties"><code class="docutils literal notranslate"><span class="pre">get_properties()</span></code></a></li>
 </ul>
 </li>
@@ -311,6 +314,11 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Permalink to thi
 <span class="sig-name descname"><span class="pre">ensure_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#TCutility.ensure_list" title="Permalink to this definition">#</a></dt>
 <dd></dd></dl>
 
+<dl class="py function">
+<dt class="sig sig-object py" id="TCutility.squeeze_list">
+<span class="sig-name descname"><span class="pre">squeeze_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#TCutility.squeeze_list" title="Permalink to this definition">#</a></dt>
+<dd></dd></dl>
+
 </section>
 </section>
 
@@ -342,6 +350,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Permalink to thi
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#subpackages">Subpackages</a></li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#module-TCutility">Module contents</a><ul class="nav section-nav flex-column">
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.ensure_list"><code class="docutils literal notranslate"><span class="pre">ensure_list()</span></code></a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.squeeze_list"><code class="docutils literal notranslate"><span class="pre">squeeze_list()</span></code></a></li>
 </ul>
 </li>
 </ul>

docs/_build/html/TCutility.results.html

@@ -318,6 +318,11 @@ <h1>TCutility.results package<a class="headerlink" href="#tcutility-results-pack
 </dl>
 </dd></dl>
 
+<dl class="py function">
+<dt class="sig sig-object py" id="TCutility.results.ams.get_ams_input">
+<span class="sig-name descname"><span class="pre">get_ams_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inp</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">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#TCutility.results.result.Result" title="TCutility.results.result.Result"><span class="pre">Result</span></a></span></span><a class="reference internal" href="_modules/TCutility/results/ams.html#get_ams_input"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#TCutility.results.ams.get_ams_input" title="Permalink to this definition">#</a></dt>
+<dd></dd></dl>
+
 <dl class="py function">
 <dt class="sig sig-object py" id="TCutility.results.ams.get_ams_version">
 <span class="sig-name descname"><span class="pre">get_ams_version</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calc_dir</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">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#TCutility.results.result.Result" title="TCutility.results.result.Result"><span class="pre">Result</span></a></span></span><a class="reference internal" href="_modules/TCutility/results/ams.html#get_ams_version"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#TCutility.results.ams.get_ams_version" title="Permalink to this definition">#</a></dt>
@@ -406,6 +411,24 @@ <h1>TCutility.results package<a class="headerlink" href="#tcutility-results-pack
 </dl>
 </dd></dl>
 
+<dl class="py function">
+<dt class="sig sig-object py" id="TCutility.results.ams.get_input_blocks">
+<span class="sig-name descname"><span class="pre">get_input_blocks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/TCutility/results/ams.html#get_input_blocks"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#TCutility.results.ams.get_input_blocks" title="Permalink to this definition">#</a></dt>
+<dd><p>This function reads input_blocks and decomposes its content into a list of blocks and a list of non-standard blocks
+The general format is as follows:</p>
+<p>parentblock
+- subblock
+- - subsubblock
+- subblock !nonstandard
+parentblock
+- subblock
+- - subsubblock
+- - - subsubsubblock
+- - - subsubsubblock !nonstandard</p>
+<p>Each subblock has to be defined within its parent block. !nonstandard indicates that the block is a non-standard block
+These blocks are special in that they can contain multiple of the same entry</p>
+</dd></dl>
+
 <dl class="py function">
 <dt class="sig sig-object py" id="TCutility.results.ams.get_molecules">
 <span class="sig-name descname"><span class="pre">get_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calc_dir</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">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#TCutility.results.result.Result" title="TCutility.results.result.Result"><span class="pre">Result</span></a></span></span><a class="reference internal" href="_modules/TCutility/results/ams.html#get_molecules"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#TCutility.results.ams.get_molecules" title="Permalink to this definition">#</a></dt>
@@ -483,6 +506,34 @@ <h1>TCutility.results package<a class="headerlink" href="#tcutility-results-pack
 </dl>
 </dd></dl>
 
+<dl class="py function">
+<dt class="sig sig-object py" id="TCutility.results.adf.get_level_of_theory">
+<span class="sig-name descname"><span class="pre">get_level_of_theory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#TCutility.results.result.Result" title="TCutility.results.result.Result"><span class="pre">Result</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#TCutility.results.result.Result" title="TCutility.results.result.Result"><span class="pre">Result</span></a></span></span><a class="reference internal" href="_modules/TCutility/results/adf.html#get_level_of_theory"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#TCutility.results.adf.get_level_of_theory" title="Permalink to this definition">#</a></dt>
+<dd><p>Function to get the level-of-theory from an input-file.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><p><strong>inp_path</strong> – Path to the input file. Can be a .run or .in file create for AMS</p>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><p><p>Dictionary containing information about the level-of-theory:</p>
+<blockquote>
+<div><ul class="simple">
+<li><p><strong>summary (str)</strong> - a summary string that gives the level-of-theory in a human-readable format.</p></li>
+<li><p><strong>xc.functional (str)</strong> - XC-functional used in the calculation.</p></li>
+<li><p><strong>xc.category (str)</strong> - category the XC-functional belongs to. E.g. GGA, MetaHybrid, etc …</p></li>
+<li><p><strong>xc.dispersion (str)</strong> - the dispersion correction method used during the calculation.</p></li>
+<li><p><strong>xc.summary (str)</strong> - a summary string that gives the XC-functional information in a human-readable format.</p></li>
+<li><p><strong>xc.empiricalScaling (str)</strong> - which empirical scaling parameter was used. Useful for MP2 calculations.</p></li>
+<li><p><strong>basis.type (str)</strong> - the size/type of the basis-set.</p></li>
+<li><p><strong>basis.core (str)</strong> - the size of the frozen-core approximation.</p></li>
+<li><p><strong>quality (str)</strong> - the numerical quality setting.</p></li>
+</ul>
+</div></blockquote>
+</p>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py function">
 <dt class="sig sig-object py" id="TCutility.results.adf.get_properties">
 <span class="sig-name descname"><span class="pre">get_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#TCutility.results.result.Result" title="TCutility.results.result.Result"><span class="pre">Result</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#TCutility.results.result.Result" title="TCutility.results.result.Result"><span class="pre">Result</span></a></span></span><a class="reference internal" href="_modules/TCutility/results/adf.html#get_properties"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#TCutility.results.adf.get_properties" title="Permalink to this definition">#</a></dt>
@@ -673,16 +724,19 @@ <h1>TCutility.results package<a class="headerlink" href="#tcutility-results-pack
 </li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#module-TCutility.results.ams">TCutility.results.ams</a><ul class="nav section-nav flex-column">
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_ams_info"><code class="docutils literal notranslate"><span class="pre">get_ams_info()</span></code></a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_ams_input"><code class="docutils literal notranslate"><span class="pre">get_ams_input()</span></code></a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_ams_version"><code class="docutils literal notranslate"><span class="pre">get_ams_version()</span></code></a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_calc_files"><code class="docutils literal notranslate"><span class="pre">get_calc_files()</span></code></a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_calculation_status"><code class="docutils literal notranslate"><span class="pre">get_calculation_status()</span></code></a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_history"><code class="docutils literal notranslate"><span class="pre">get_history()</span></code></a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_input_blocks"><code class="docutils literal notranslate"><span class="pre">get_input_blocks()</span></code></a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_molecules"><code class="docutils literal notranslate"><span class="pre">get_molecules()</span></code></a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.ams.get_timing"><code class="docutils literal notranslate"><span class="pre">get_timing()</span></code></a></li>
 </ul>
 </li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#module-TCutility.results.adf">TCutility.results.adf</a><ul class="nav section-nav flex-column">
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.adf.get_calc_settings"><code class="docutils literal notranslate"><span class="pre">get_calc_settings()</span></code></a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.adf.get_level_of_theory"><code class="docutils literal notranslate"><span class="pre">get_level_of_theory()</span></code></a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#TCutility.results.adf.get_properties"><code class="docutils literal notranslate"><span class="pre">get_properties()</span></code></a></li>
 </ul>
 </li>

docs/_build/html/genindex.html

@@ -238,6 +238,8 @@ <h2 id="G">G</h2>
       <li><a href="TCutility.results.html#TCutility.results.cache.get">get() (in module TCutility.results.cache)</a>
 </li>
       <li><a href="TCutility.results.html#TCutility.results.ams.get_ams_info">get_ams_info() (in module TCutility.results.ams)</a>
+</li>
+      <li><a href="TCutility.results.html#TCutility.results.ams.get_ams_input">get_ams_input() (in module TCutility.results.ams)</a>
 </li>
       <li><a href="TCutility.results.html#TCutility.results.ams.get_ams_version">get_ams_version() (in module TCutility.results.ams)</a>
 </li>
@@ -254,6 +256,10 @@ <h2 id="G">G</h2>
       <li><a href="TCutility.results.html#TCutility.results.ams.get_calculation_status">get_calculation_status() (in module TCutility.results.ams)</a>
 </li>
       <li><a href="TCutility.results.html#TCutility.results.ams.get_history">get_history() (in module TCutility.results.ams)</a>
+</li>
+      <li><a href="TCutility.results.html#TCutility.results.ams.get_input_blocks">get_input_blocks() (in module TCutility.results.ams)</a>
+</li>
+      <li><a href="TCutility.results.html#TCutility.results.adf.get_level_of_theory">get_level_of_theory() (in module TCutility.results.adf)</a>
 </li>
       <li><a href="TCutility.results.html#TCutility.results.ams.get_molecules">get_molecules() (in module TCutility.results.ams)</a>
 </li>
@@ -311,6 +317,10 @@ <h2 id="R">R</h2>
 
 <h2 id="S">S</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
+  <td style="width: 33%; vertical-align: top;"><ul>
+      <li><a href="TCutility.html#TCutility.squeeze_list">squeeze_list() (in module TCutility)</a>
+</li>
+  </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
       <li><a href="TCutility.results.html#TCutility.results.cache.store">store() (in module TCutility.results.cache)</a>
 </li>

docs/_build/html/modules.html

@@ -262,6 +262,7 @@ <h1>TCutility<a class="headerlink" href="#tcutility" title="Permalink to this he
 </li>
 <li class="toctree-l2"><a class="reference internal" href="TCutility.html#module-TCutility">Module contents</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="TCutility.html#TCutility.ensure_list"><code class="docutils literal notranslate"><span class="pre">ensure_list()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="TCutility.html#TCutility.squeeze_list"><code class="docutils literal notranslate"><span class="pre">squeeze_list()</span></code></a></li>
 </ul>
 </li>
 </ul>