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<title>pymatgen.io.exciting.inputs module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.io.exciting.inputs">
<span id="pymatgen-io-exciting-inputs-module"></span><h1>pymatgen.io.exciting.inputs module<a class="headerlink" href="#module-pymatgen.io.exciting.inputs" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput">
<em class="property">class </em><code class="descname">ExcitingInput</code><span class="sig-paren">(</span><em>structure</em>, <em>title=None</em>, <em>lockxyz=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/exciting/inputs.html#ExcitingInput"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput" 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>Object for representing the data stored in the structure part of the
exciting input.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.structure.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="attribute">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.structure">
<code class="descname">structure</code><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Associated Structure.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.title">
<code class="descname">title</code><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.title" title="Permalink to this definition">¶</a></dt>
<dd><p>Optional title string.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.lockxyz">
<code class="descname">lockxyz</code><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.lockxyz" title="Permalink to this definition">¶</a></dt>
<dd><p>Lockxyz attribute for each site if available. A Nx3 array of
booleans.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang">
<code class="descname">bohr2ang</code><em class="property"> = 0.5291692995889712</em><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.from_file">
<em class="property">static </em><code class="descname">from_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/exciting/inputs.html#ExcitingInput.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_file" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.from_string">
<em class="property">static </em><code class="descname">from_string</code><span class="sig-paren">(</span><em>data</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/exciting/inputs.html#ExcitingInput.from_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Reads the exciting input from a string</p>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.indent">
<em class="property">static </em><code class="descname">indent</code><span class="sig-paren">(</span><em>elem</em>, <em>level=0</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/exciting/inputs.html#ExcitingInput.indent"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.indent" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt>
<code class="descname">lockxyz</code></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.write_etree">
<code class="descname">write_etree</code><span class="sig-paren">(</span><em>celltype</em>, <em>cartesian=False</em>, <em>bandstr=False</em>, <em>symprec=0.4</em>, <em>angle_tolerance=5</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/exciting/inputs.html#ExcitingInput.write_etree"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_etree" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>celltype</em>, <em>filename</em>, <em>cartesian=False</em>, <em>bandstr=False</em>, <em>symprec=0.4</em>, <em>angle_tolerance=5</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/exciting/inputs.html#ExcitingInput.write_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_file" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.exciting.inputs.ExcitingInput.write_string">
<code class="descname">write_string</code><span class="sig-paren">(</span><em>celltype</em>, <em>cartesian=False</em>, <em>bandstr=False</em>, <em>symprec=0.4</em>, <em>angle_tolerance=5</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/exciting/inputs.html#ExcitingInput.write_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_string" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
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