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pymatgen.transformations.defect_transformations.html
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<title>pymatgen.transformations.defect_transformations module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.transformations.defect_transformations">
<span id="pymatgen-transformations-defect-transformations-module"></span><h1>pymatgen.transformations.defect_transformations module<a class="headerlink" href="#module-pymatgen.transformations.defect_transformations" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.transformations.defect_transformations.DefectTransformation">
<em class="property">class </em><code class="descname">DefectTransformation</code><span class="sig-paren">(</span><em>scaling_matrix</em>, <em>defect</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/transformations/defect_transformations.html#DefectTransformation"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.transformations.defect_transformations.DefectTransformation" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.transformations.transformation_abc.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.transformations.transformation_abc.AbstractTransformation</span></code></a></p>
<p>Generates Defect structures based on pymatgen Defect Core classes</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>scaling_matrix</strong> – Supercell scaling matrix</p></li>
<li><p><strong>defect</strong> – Defect pymatgen object
NOTE: defect.bulk_structure should be same as provided structure in the apply_transformation step</p></li>
</ul>
</dd>
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<dl class="method">
<dt id="pymatgen.transformations.defect_transformations.DefectTransformation.apply_transformation">
<code class="descname">apply_transformation</code><span class="sig-paren">(</span><em>structure</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/transformations/defect_transformations.html#DefectTransformation.apply_transformation"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.transformations.defect_transformations.DefectTransformation.apply_transformation" title="Permalink to this definition">¶</a></dt>
<dd><p>:param structure (bulk structure to be scaled up - typically conventional unit cell)
:return:</p>
<blockquote>
<div><p>defect_structure, with charge applied</p>
</div></blockquote>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.transformations.defect_transformations.DefectTransformation.inverse">
<code class="descname">inverse</code><a class="headerlink" href="#pymatgen.transformations.defect_transformations.DefectTransformation.inverse" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the inverse transformation if available.
Otherwise, should return None.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.transformations.defect_transformations.DefectTransformation.is_one_to_many">
<code class="descname">is_one_to_many</code><a class="headerlink" href="#pymatgen.transformations.defect_transformations.DefectTransformation.is_one_to_many" title="Permalink to this definition">¶</a></dt>
<dd><p>Determines if a Transformation is a one-to-many transformation. If a
Transformation is a one-to-many transformation, the
apply_transformation method should have a keyword arg
“return_ranked_list” which allows for the transformed structures to be
returned as a ranked list.</p>
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