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pymatgen.io.qchem.outputs.html
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<div class="section" id="module-pymatgen.io.qchem.outputs">
<span id="pymatgen-io-qchem-outputs-module"></span><h1>pymatgen.io.qchem.outputs module<a class="headerlink" href="#module-pymatgen.io.qchem.outputs" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.qchem.outputs.QCOutput">
<em class="property">class </em><code class="descname">QCOutput</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/qchem/outputs.html#QCOutput"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Class to parse QChem output files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to parse</p>
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<dl class="method">
<dt id="pymatgen.io.qchem.outputs.QCOutput.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/qchem/outputs.html#QCOutput.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file">
<em class="property">static </em><code class="descname">multiple_outputs_from_file</code><span class="sig-paren">(</span><em>cls</em>, <em>filename</em>, <em>keep_sub_files=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/qchem/outputs.html#QCOutput.multiple_outputs_from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Parses a QChem output file with multiple calculations
1.) Seperates the output into sub-files</p>
<blockquote>
<div><p>e.g. qcout -> qcout.0, qcout.1, qcout.2 … qcout.N
a.) Find delimeter for multiple calcualtions
b.) Make seperate output sub-files</p>
</div></blockquote>
<p>2.) Creates seperate QCCalcs for each one from the sub-files</p>
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