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<title>pymatgen.analysis.cost.cost module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.analysis.cost.cost">
<span id="pymatgen-analysis-cost-cost-module"></span><h1>pymatgen.analysis.cost.cost module<a class="headerlink" href="#module-pymatgen.analysis.cost.cost" title="Permalink to this headline">¶</a></h1>
<p>This module is used to estimate the cost of various compounds. Costs are taken
from the a CostDB instance, for example a CSV file via CostDBCSV.
For compounds with no cost listed, a Phase Diagram style convex hull
optimization is performed to determine a set of compositions that can be mixed
to give the desired compound with lowest total cost.</p>
<dl class="class">
<dt id="pymatgen.analysis.cost.cost.CostAnalyzer">
<em class="property">class </em><code class="descname">CostAnalyzer</code><span class="sig-paren">(</span><em>costdb</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostAnalyzer"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostAnalyzer" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Given a CostDB, figures out the minimum cost solutions via convex hull</p>
<dl class="method">
<dt id="pymatgen.analysis.cost.cost.CostAnalyzer.get_cost_per_kg">
<code class="descname">get_cost_per_kg</code><span class="sig-paren">(</span><em>comp</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostAnalyzer.get_cost_per_kg"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostAnalyzer.get_cost_per_kg" title="Permalink to this definition">¶</a></dt>
<dd><p>Get best estimate of minimum cost/kg based on known data</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>comp</strong> – Composition as a pymatgen.core.structure.Composition</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>float of cost/kg</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.cost.cost.CostAnalyzer.get_cost_per_mol">
<code class="descname">get_cost_per_mol</code><span class="sig-paren">(</span><em>comp</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostAnalyzer.get_cost_per_mol"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostAnalyzer.get_cost_per_mol" title="Permalink to this definition">¶</a></dt>
<dd><p>Get best estimate of minimum cost/mol based on known data</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>comp</strong> – Composition as a pymatgen.core.structure.Composition</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>float of cost/mol</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.cost.cost.CostAnalyzer.get_lowest_decomposition">
<code class="descname">get_lowest_decomposition</code><span class="sig-paren">(</span><em>composition</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostAnalyzer.get_lowest_decomposition"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostAnalyzer.get_lowest_decomposition" title="Permalink to this definition">¶</a></dt>
<dd><p>Get the decomposition leading to lowest cost</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>composition</strong> – Composition as a pymatgen.core.structure.Composition</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>amount}</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>Decomposition as a dict of {Entry</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.cost.cost.CostDB">
<em class="property">class </em><code class="descname">CostDB</code><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostDB"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostDB" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Abstract class for representing a Cost database.
Can be extended, e.g. for file-based or REST-based databases</p>
<dl class="method">
<dt id="pymatgen.analysis.cost.cost.CostDB.get_entries">
<code class="descname">get_entries</code><span class="sig-paren">(</span><em>chemsys</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostDB.get_entries"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostDB.get_entries" title="Permalink to this definition">¶</a></dt>
<dd><p>For a given chemical system, return an array of CostEntries</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>chemsys</strong> – array of Elements defining the chemical system.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>array of CostEntries</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.cost.cost.CostDBCSV">
<em class="property">class </em><code class="descname">CostDBCSV</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostDBCSV"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostDBCSV" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.cost.cost.CostDB" title="pymatgen.analysis.cost.cost.CostDB"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.cost.cost.CostDB</span></code></a></p>
<p>Read a CSV file to get costs
Format is formula,cost_per_kg,name,BibTeX</p>
<dl class="method">
<dt id="pymatgen.analysis.cost.cost.CostDBCSV.get_entries">
<code class="descname">get_entries</code><span class="sig-paren">(</span><em>chemsys</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostDBCSV.get_entries"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostDBCSV.get_entries" title="Permalink to this definition">¶</a></dt>
<dd><p>For a given chemical system, return an array of CostEntries</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>chemsys</strong> – array of Elements defining the chemical system.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>array of CostEntries</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.cost.cost.CostEntry">
<em class="property">class </em><code class="descname">CostEntry</code><span class="sig-paren">(</span><em>composition</em>, <em>cost</em>, <em>name</em>, <em>reference</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/cost/cost.html#CostEntry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.cost.cost.CostEntry" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.phase_diagram.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.phase_diagram.PDEntry</span></code></a></p>
<p>Extends PDEntry to include a BibTeX reference and include language about
cost</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>composition</strong> – Composition as a pymatgen.core.structure.Composition</p></li>
<li><p><strong>cost</strong> – Cost (per mol, NOT per kg) of the full Composition</p></li>
<li><p><strong>name</strong> – Optional parameter to name the entry. Defaults to the reduced
chemical formula as in PDEntry.</p></li>
<li><p><strong>reference</strong> – Reference data as BiBTeX string</p></li>
</ul>
</dd>
</dl>
</dd></dl>
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