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<title>pymatgen.apps.battery.analyzer module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.apps.battery.analyzer">
<span id="pymatgen-apps-battery-analyzer-module"></span><h1>pymatgen.apps.battery.analyzer module<a class="headerlink" href="#module-pymatgen.apps.battery.analyzer" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.apps.battery.analyzer.BatteryAnalyzer">
<em class="property">class </em><code class="descname">BatteryAnalyzer</code><span class="sig-paren">(</span><em>struc_oxid</em>, <em>cation='Li'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/apps/battery/analyzer.html#BatteryAnalyzer"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer" 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>A suite of methods for starting with an oxidized structure and determining its potential as a battery</p>
<p>Pass in a structure for analysis
:param struc_oxid - a Structure object; oxidation states <em>must</em> be assigned for this structure; disordered structures should be OK:
:param cation - a String symbol or Element for the cation. It must be positively charged, but can be 1+/2+/3+ etc.:</p>
<dl class="method">
<dt id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav">
<code class="descname">get_max_capgrav</code><span class="sig-paren">(</span><em>remove=True</em>, <em>insert=True</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/apps/battery/analyzer.html#BatteryAnalyzer.get_max_capgrav"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav" title="Permalink to this definition">¶</a></dt>
<dd><p>Give max capacity in mAh/g for inserting and removing a charged cation
Note that the weight is normalized to the most lithiated state,
thus removal of 1 Li from LiFePO4 gives the same capacity as insertion of 1 Li into FePO4.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>remove</strong> – (bool) whether to allow cation removal</p></li>
<li><p><strong>insert</strong> – (bool) whether to allow cation insertion</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>max grav capacity in mAh/g</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol">
<code class="descname">get_max_capvol</code><span class="sig-paren">(</span><em>remove=True</em>, <em>insert=True</em>, <em>volume=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/apps/battery/analyzer.html#BatteryAnalyzer.get_max_capvol"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol" title="Permalink to this definition">¶</a></dt>
<dd><p>Give max capacity in mAh/cc for inserting and removing a charged cation into base structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>remove</strong> – (bool) whether to allow cation removal</p></li>
<li><p><strong>insert</strong> – (bool) whether to allow cation insertion</p></li>
<li><p><strong>volume</strong> – (float) volume to use for normalization (default=volume of initial structure)</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>max vol capacity in mAh/cc</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid">
<code class="descname">get_removals_int_oxid</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/apps/battery/analyzer.html#BatteryAnalyzer.get_removals_int_oxid"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a set of delithiation steps, e.g. set([1.0 2.0 4.0]) etc. in order to
produce integer oxidation states of the redox metals.
If multiple redox metals are present, all combinations of reduction/oxidation are tested.
Note that having more than 3 redox metals will likely slow down the algorithm.</p>
<p class="rubric">Examples</p>
<p>LiFePO4 will return [1.0]
Li4Fe3Mn1(PO4)4 will return [1.0, 2.0, 3.0, 4.0])
Li6V4(PO4)6 will return [4.0, 6.0]) <em>note that this example is not normalized</em></p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>array of integer cation removals. If you double the unit cell, your answers will be twice as large!</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_cation_insertion">
<code class="descname">max_cation_insertion</code><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_cation_insertion" title="Permalink to this definition">¶</a></dt>
<dd><p>Maximum number of cation A that can be inserted while maintaining charge-balance.
No consideration is given to whether there (geometrically speaking) are Li sites to actually accommodate the extra Li.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>integer amount of cation. Depends on cell size (this is an ‘extrinsic’ function!)</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_cation_removal">
<code class="descname">max_cation_removal</code><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_cation_removal" title="Permalink to this definition">¶</a></dt>
<dd><p>Maximum number of cation A that can be removed while maintaining charge-balance.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>integer amount of cation. Depends on cell size (this is an ‘extrinsic’ function!)</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="function">
<dt id="pymatgen.apps.battery.analyzer.is_redox_active_intercalation">
<code class="descname">is_redox_active_intercalation</code><span class="sig-paren">(</span><em>element</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/apps/battery/analyzer.html#is_redox_active_intercalation"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.is_redox_active_intercalation" title="Permalink to this definition">¶</a></dt>
<dd><p>True if element is redox active and interesting for intercalation materials</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>element</strong> – Element object</p>
</dd>
</dl>
</dd></dl>
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