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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>
<p>Parsers for Qchem output files.</p>
<dl class="py class">
<dt id="pymatgen.io.qchem.outputs.QCOutput">
<em class="property">class </em><code class="sig-name descname">QCOutput</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filename</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/qchem/outputs.py#L43-L1299"><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>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.io.qchem.outputs.QCOutput.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/qchem/outputs.py#L1290-L1299"><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><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>MSONAble dict.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file">
<em class="property">static </em><code class="sig-name descname">multiple_outputs_from_file</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">cls</span></em>, <em class="sig-param"><span class="n">filename</span></em>, <em class="sig-param"><span class="n">keep_sub_files</span><span class="o">=</span><span class="default_value">True</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/qchem/outputs.py#L316-L339"><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>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.qchem.outputs.check_for_structure_changes">
<code class="sig-name descname">check_for_structure_changes</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">mol1</span><span class="p">:</span> <span class="n"><a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">pymatgen.core.structure.Molecule</a></span></em>, <em class="sig-param"><span class="n">mol2</span><span class="p">:</span> <span class="n"><a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">pymatgen.core.structure.Molecule</a></span></em><span class="sig-paren">)</span> → str<a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/qchem/outputs.py#L1302-L1368"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.check_for_structure_changes" title="Permalink to this definition">¶</a></dt>
<dd><p>Compares connectivity of two molecules (using MoleculeGraph w/ OpenBabelNN).
This function will work with two molecules with different atom orderings,</p>
<blockquote>
<div><p>but for proper treatment, atoms should be listed in the same order.</p>
</div></blockquote>
<p>Possible outputs include:
- no_change: the bonding in the two molecules is identical
- unconnected_fragments: the MoleculeGraph of mol1 is connected, but the</p>
<blockquote>
<div><p>MoleculeGraph is mol2 is not connected</p>
</div></blockquote>
<ul class="simple">
<li><p>fewer_bonds: the MoleculeGraph of mol1 has more bonds (edges) than the
MoleculeGraph of mol2</p></li>
<li><p>more_bonds: the MoleculeGraph of mol2 has more bonds (edges) than the
MoleculeGraph of mol1</p></li>
<li><p>bond_change: this case catches any other non-identical MoleculeGraphs</p></li>
</ul>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>mol1</strong> – Pymatgen Molecule object to be compared.</p></li>
<li><p><strong>mol2</strong> – Pymatgen Molecule object to be compared.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>One of [“unconnected_fragments”, “fewer_bonds”, “more_bonds”,
“bond_change”, “no_change”]</p>
</dd>
</dl>
</dd></dl>
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