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<div class="section" id="module-pymatgen.entries.entry_tools">
<span id="pymatgen-entries-entry-tools-module"></span><h1>pymatgen.entries.entry_tools module<a class="headerlink" href="#module-pymatgen.entries.entry_tools" title="Permalink to this headline">¶</a></h1>
<p>This module implements functions to perform various useful operations on
entries, such as grouping entries by structure.</p>
<dl class="class">
<dt id="pymatgen.entries.entry_tools.EntrySet">
<em class="property">class </em><code class="descname">EntrySet</code><span class="sig-paren">(</span><em>entries: List[Union[pymatgen.analysis.phase_diagram.PDEntry, pymatgen.entries.computed_entries.ComputedEntry, pymatgen.entries.computed_entries.ComputedStructureEntry]]</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/entries/entry_tools.html#EntrySet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">collections.abc.MutableSet</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>A convenient container for manipulating entries. Allows for generating
subsets, dumping into files, etc.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>entries</strong> – All the entries.</p>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.entries.entry_tools.EntrySet.add">
<code class="descname">add</code><span class="sig-paren">(</span><em>element</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/entries/entry_tools.html#EntrySet.add"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.add" title="Permalink to this definition">¶</a></dt>
<dd><p>Add an element.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.entries.entry_tools.EntrySet.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/entries/entry_tools.html#EntrySet.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of an object.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.entries.entry_tools.EntrySet.chemsys">
<code class="descname">chemsys</code><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.chemsys" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns:
set representing the chemical system, e.g., {“Li”, “Fe”, “P”, “O”}</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.entries.entry_tools.EntrySet.discard">
<code class="descname">discard</code><span class="sig-paren">(</span><em>element</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/entries/entry_tools.html#EntrySet.discard"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.discard" title="Permalink to this definition">¶</a></dt>
<dd><p>Remove an element. Do not raise an exception if absent.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.entries.entry_tools.EntrySet.from_csv">
<em class="property">classmethod </em><code class="descname">from_csv</code><span class="sig-paren">(</span><em>filename: str</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/entries/entry_tools.html#EntrySet.from_csv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.from_csv" title="Permalink to this definition">¶</a></dt>
<dd><p>Imports PDEntries from a csv.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to import from.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>List of Elements, List of PDEntries</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys">
<code class="descname">get_subset_in_chemsys</code><span class="sig-paren">(</span><em>chemsys: List[str]</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/entries/entry_tools.html#EntrySet.get_subset_in_chemsys"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns an EntrySet containing only the set of entries belonging to
a particular chemical system (in this definition, it includes all sub
systems). For example, if the entries are from the
Li-Fe-P-O system, and chemsys=[“Li”, “O”], only the Li, O,
and Li-O entries are returned.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>chemsys</strong> – Chemical system specified as list of elements. E.g.,
[“Li”, “O”]</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>EntrySet</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states">
<code class="descname">remove_non_ground_states</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/entries/entry_tools.html#EntrySet.remove_non_ground_states"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states" title="Permalink to this definition">¶</a></dt>
<dd><p>Removes all non-ground state entries, i.e., only keep the lowest energy
per atom entry at each composition.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.entries.entry_tools.EntrySet.to_csv">
<code class="descname">to_csv</code><span class="sig-paren">(</span><em>filename: str</em>, <em>latexify_names: bool = False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/entries/entry_tools.html#EntrySet.to_csv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.to_csv" title="Permalink to this definition">¶</a></dt>
<dd><p>Exports PDEntries to a csv</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> – Filename to write to.</p></li>
<li><p><strong>entries</strong> – PDEntries to export.</p></li>
<li><p><strong>latexify_names</strong> – Format entry names to be LaTex compatible,
e.g., Li_{2}O</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="function">
<dt id="pymatgen.entries.entry_tools.group_entries_by_structure">
<code class="descname">group_entries_by_structure</code><span class="sig-paren">(</span><em>entries</em>, <em>species_to_remove=None</em>, <em>ltol=0.2</em>, <em>stol=0.4</em>, <em>angle_tol=5</em>, <em>primitive_cell=True</em>, <em>scale=True</em>, <em>comparator=<pymatgen.analysis.structure_matcher.SpeciesComparator object></em>, <em>ncpus=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/entries/entry_tools.html#group_entries_by_structure"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Given a sequence of ComputedStructureEntries, use structure fitter to group
them by structural similarity.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entries</strong> – Sequence of ComputedStructureEntries.</p></li>
<li><p><strong>species_to_remove</strong> – Sometimes you want to compare a host framework
(e.g., in Li-ion battery analysis). This allows you to specify
species to remove before structural comparison.</p></li>
<li><p><strong>ltol</strong> (<em>float</em>) – Fractional length tolerance. Default is 0.2.</p></li>
<li><p><strong>stol</strong> (<em>float</em>) – Site tolerance in Angstrom. Default is 0.4 Angstrom.</p></li>
<li><p><strong>angle_tol</strong> (<em>float</em>) – Angle tolerance in degrees. Default is 5 degrees.</p></li>
<li><p><strong>primitive_cell</strong> (<em>bool</em>) – If true: input structures will be reduced to
primitive cells prior to matching. Defaults to True.</p></li>
<li><p><strong>scale</strong> – Input structures are scaled to equivalent volume if true;
For exact matching, set to False.</p></li>
<li><p><strong>comparator</strong> – A comparator object implementing an equals method that
declares equivalency of sites. Default is SpeciesComparator,
which implies rigid species mapping.</p></li>
<li><p><strong>ncpus</strong> – Number of cpus to use. Use of multiple cpus can greatly improve
fitting speed. Default of None means serial processing.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Sequence of sequence of entries by structural similarity. e.g,
[[ entry1, entry2], [entry3, entry4, entry5]]</p>
</dd>
</dl>
</dd></dl>
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