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<li><a class="reference internal" href="#">pymatgen.io.exciting package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.exciting.inputs">pymatgen.io.exciting.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput"><code class="docutils literal notranslate"><span class="pre">ExcitingInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.structure"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.title"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.title</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.lockxyz"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.lockxyz</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.bohr2ang</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_file"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_str"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.from_str()</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.lockxyz</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_etree"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.write_etree()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_file"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.write_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_string"><code class="docutils literal notranslate"><span class="pre">ExcitingInput.write_string()</span></code></a></li>
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<section id="module-pymatgen.io.exciting">
<span id="pymatgen-io-exciting-package"></span><h1>pymatgen.io.exciting package<a class="headerlink" href="#module-pymatgen.io.exciting" title="Link to this heading"></a></h1>
<p>This package contains classes to parse input files from the exciting
code package.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.exciting.inputs">
<span id="pymatgen-io-exciting-inputs-module"></span><h2>pymatgen.io.exciting.inputs module<a class="headerlink" href="#module-pymatgen.io.exciting.inputs" title="Link to this heading"></a></h2>
<p>Classes for reading/manipulating/writing exciting input files.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitingInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lockxyz</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../io/exciting/inputs.py#L25-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Object for representing the data stored in the structure part of the
exciting input.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.structure" title="Link to this definition"></a></dt>
<dd><p>Associated Structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.title">
<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.title" title="Link to this definition"></a></dt>
<dd><p>Optional title string.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.lockxyz">
<span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.lockxyz" title="Link to this definition"></a></dt>
<dd><p>Lockxyz attribute for each site if available. A Nx3 array of booleans.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>numpy.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object.</p></li>
<li><p><strong>title</strong> (<em>str</em>) – Optional title for exciting input. Defaults to unit
cell formula of structure. Defaults to None.</p></li>
<li><p><strong>lockxyz</strong> (<em>Nx3 array</em>) – bool values for selective dynamics,
where N is number of sites. Defaults to None.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang">
<span class="sig-name descname"><span class="pre">bohr2ang</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5291692998219677</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../io/exciting/inputs.py#L135-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_file" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ExcitingInput</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../io/exciting/inputs.py#L66-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_str" title="Link to this definition"></a></dt>
<dd><p>Reads the exciting input from a string.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id0">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd><p>Selective dynamics site properties.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_etree">
<span class="sig-name descname"><span class="pre">write_etree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../io/exciting/inputs.py#L148-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_etree" title="Link to this definition"></a></dt>
<dd><p>Writes the exciting input parameters to an xml object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>celltype</strong> (<em>str</em>) – Choice of unit cell. Can be either the unit cell
from self.structure (“unchanged”), the conventional cell
(“conventional”), or the primitive unit cell (“primitive”).</p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – Whether the atomic positions are provided in
Cartesian or unit-cell coordinates. Default is False.</p></li>
<li><p><strong>bandstr</strong> (<em>bool</em>) – Whether the bandstructure path along the
HighSymmKpath is included in the input file. Only supported if the
celltype is set to “primitive”. Default is False.</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Tolerance for the symmetry finding. Default is 0.4.</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Angle tolerance for the symmetry finding.</p></li>
<li><p><strong>5.</strong> (<em>Default is</em>) – </p></li>
<li><p><strong>**kwargs</strong> – Additional parameters for the input file.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ET.Element containing the input XML structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../io/exciting/inputs.py#L288-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_file" title="Link to this definition"></a></dt>
<dd><p>Writes exciting input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>celltype</strong> (<em>str</em>) – Choice of unit cell. Can be either the unit cell</p></li>
<li><p><strong>self.structure</strong> (<em>from</em>) – </p></li>
<li><p><strong>(</strong><strong>"conventional"</strong><strong>)</strong> (<em>"primitive"</em>) – </p></li>
<li><p><strong>cell</strong> (<em>or the primitive unit</em>) – </p></li>
<li><p><strong>filename</strong> (<em>str</em>) – Filename for exciting input.</p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – Whether the atomic positions are provided in</p></li>
<li><p><strong>False.</strong> (<em>celltype is set to "primitive". Default is</em>) – </p></li>
<li><p><strong>bandstr</strong> (<em>bool</em>) – Whether the bandstructure path along the</p></li>
<li><p><strong>the</strong> (<em>HighSymmKpath is included in the input file. Only supported if</em>) – </p></li>
<li><p><strong>False.</strong> – </p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Tolerance for the symmetry finding. Default is 0.4.</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Angle tolerance for the symmetry finding.</p></li>
<li><p><strong>5.</strong> (<em>Default is</em>) – </p></li>
<li><p><strong>**kwargs</strong> – Additional parameters for the input file.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_string">
<span class="sig-name descname"><span class="pre">write_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../io/exciting/inputs.py#L253-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_string" title="Link to this definition"></a></dt>
<dd><p>Writes exciting input.xml as a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>celltype</strong> (<em>str</em>) – Choice of unit cell. Can be either the unit cell</p></li>
<li><p><strong>self.structure</strong> (<em>from</em>) – </p></li>
<li><p><strong>(</strong><strong>"conventional"</strong><strong>)</strong> (<em>"primitive"</em>) – </p></li>
<li><p><strong>cell</strong> (<em>or the primitive unit</em>) – </p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – Whether the atomic positions are provided in</p></li>
<li><p><strong>False.</strong> (<em>celltype is set to "primitive". Default is</em>) – </p></li>
<li><p><strong>bandstr</strong> (<em>bool</em>) – Whether the bandstructure path along the</p></li>
<li><p><strong>the</strong> (<em>HighSymmKpath is included in the input file. Only supported if</em>) – </p></li>
<li><p><strong>False.</strong> – </p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Tolerance for the symmetry finding. Default is 0.4.</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Angle tolerance for the symmetry finding.</p></li>
<li><p><strong>5.</strong> (<em>Default is</em>) – </p></li>
<li><p><strong>**kwargs</strong> – Additional parameters for the input file.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>String</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
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