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2 changes: 1 addition & 1 deletion README.rst
Original file line number Diff line number Diff line change
Expand Up @@ -134,7 +134,7 @@ work:
Persson, Gerbrand Ceder. *Python Materials Genomics (pymatgen) : A Robust,
Open-Source Python Library for Materials Analysis.* Computational
Materials Science, 2013, 68, 314-319. `doi:10.1016/j.commatsci.2012.10.028
<http://dx.doi.org/10.1016/j.commatsci.2012.10.028>`_
<https://doi.org/10.1016/j.commatsci.2012.10.028>`_

In addition, some of pymatgen's functionality is based on scientific advances
/ principles developed by the computational materials scientists in our team.
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6 changes: 3 additions & 3 deletions docs/_modules/pymatgen/analysis/aflow_prototypes.html
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Expand Up @@ -62,7 +62,7 @@ <h1>Source code for pymatgen.analysis.aflow_prototypes</h1><div class="highlight
<span class="sd">Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
<span class="sd">The AFLOW library of crystallographic prototypes: part 1.</span>
<span class="sd">Computational Materials Science, 136, S1-S828.</span>
<span class="sd">http://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd">https://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd">&quot;&quot;&quot;</span>

<span class="n">module_dir</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">abspath</span><span class="p">(</span><span class="vm">__file__</span><span class="p">))</span>
Expand All @@ -83,7 +83,7 @@ <h1>Source code for pymatgen.analysis.aflow_prototypes</h1><div class="highlight
<span class="sd"> Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
<span class="sd"> The AFLOW library of crystallographic prototypes: part 1.</span>
<span class="sd"> Computational Materials Science, 136, S1-S828.</span>
<span class="sd"> http://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd"> https://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd"> &quot;&quot;&quot;</span>

<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">initial_ltol</span><span class="o">=</span><span class="mf">0.2</span><span class="p">,</span> <span class="n">initial_stol</span><span class="o">=</span><span class="mf">0.3</span><span class="p">,</span> <span class="n">initial_angle_tol</span><span class="o">=</span><span class="mi">5</span><span class="p">):</span>
Expand Down Expand Up @@ -135,7 +135,7 @@ <h1>Source code for pymatgen.analysis.aflow_prototypes</h1><div class="highlight
<span class="sd"> Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
<span class="sd"> The AFLOW library of crystallographic prototypes: part 1.</span>
<span class="sd"> Computational Materials Science, 136, S1-S828.</span>
<span class="sd"> http://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd"> https://doi.org/10.1016/j.commatsci.2017.01.017</span>

<span class="sd"> Args:</span>
<span class="sd"> structure: structure to match</span>
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6 changes: 3 additions & 3 deletions docs/_modules/pymatgen/analysis/prototypes.html
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Expand Up @@ -59,7 +59,7 @@ <h1>Source code for pymatgen.analysis.prototypes</h1><div class="highlight"><pre
<span class="sd">Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
<span class="sd">The AFLOW library of crystallographic prototypes: part 1.</span>
<span class="sd">Computational Materials Science, 136, S1-S828.</span>
<span class="sd">http://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd">https://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd">&quot;&quot;&quot;</span>

<span class="kn">import</span> <span class="nn">os</span>
Expand All @@ -85,7 +85,7 @@ <h1>Source code for pymatgen.analysis.prototypes</h1><div class="highlight"><pre
<span class="sd"> Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
<span class="sd"> The AFLOW library of crystallographic prototypes: part 1.</span>
<span class="sd"> Computational Materials Science, 136, S1-S828.</span>
<span class="sd"> http://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd"> https://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd"> &quot;&quot;&quot;</span>

<span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">initial_ltol</span><span class="o">=</span><span class="mf">0.2</span><span class="p">,</span> <span class="n">initial_stol</span><span class="o">=</span><span class="mf">0.3</span><span class="p">,</span> <span class="n">initial_angle_tol</span><span class="o">=</span><span class="mi">5</span><span class="p">):</span>
Expand Down Expand Up @@ -137,7 +137,7 @@ <h1>Source code for pymatgen.analysis.prototypes</h1><div class="highlight"><pre
<span class="sd"> Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
<span class="sd"> The AFLOW library of crystallographic prototypes: part 1.</span>
<span class="sd"> Computational Materials Science, 136, S1-S828.</span>
<span class="sd"> http://doi.org/10.1016/j.commatsci.2017.01.017</span>
<span class="sd"> https://doi.org/10.1016/j.commatsci.2017.01.017</span>

<span class="sd"> Args:</span>
<span class="sd"> structure: structure to match</span>
Expand Down
4 changes: 2 additions & 2 deletions docs/_modules/pymatgen/analysis/quasiharmonic.html
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Expand Up @@ -56,8 +56,8 @@ <h1>Source code for pymatgen.analysis.quasiharmonic</h1><div class="highlight"><

<span class="sd">See the following papers for more info:</span>

<span class="sd"> http://doi.org/10.1016/j.comphy.2003.12.001 (2004)</span>
<span class="sd"> http://doi.org/10.1103/PhysRevB.90.174107 (2014)</span>
<span class="sd"> https://doi.org/10.1016/j.comphy.2003.12.001 (2004)</span>
<span class="sd"> https://doi.org/10.1103/PhysRevB.90.174107 (2014)</span>
<span class="sd">&quot;&quot;&quot;</span>

<span class="kn">from</span> <span class="nn">collections</span> <span class="kn">import</span> <span class="n">defaultdict</span>
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4 changes: 2 additions & 2 deletions docs/_modules/pymatgen/command_line/critic2_caller.html
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Expand Up @@ -77,11 +77,11 @@ <h1>Source code for pymatgen.command_line.critic2_caller</h1><div class="highlig

<span class="sd">A. Otero-de-la-Roza, E. R. Johnson and V. Luaña,</span>
<span class="sd">Comput. Phys. Commun. 185, 1007-1018 (2014)</span>
<span class="sd">(http://dx.doi.org/10.1016/j.cpc.2013.10.026)</span>
<span class="sd">(https://doi.org/10.1016/j.cpc.2013.10.026)</span>

<span class="sd">A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás and</span>
<span class="sd">V. Luaña, Comput. Phys. Commun. 180, 157–166 (2009)</span>
<span class="sd">(http://dx.doi.org/10.1016/j.cpc.2008.07.018)</span>
<span class="sd">(https://doi.org/10.1016/j.cpc.2008.07.018)</span>
<span class="sd">&quot;&quot;&quot;</span>

<span class="kn">import</span> <span class="nn">os</span>
Expand Down
2 changes: 1 addition & 1 deletion docs/_modules/pymatgen/ext/crystalsai.html
Original file line number Diff line number Diff line change
Expand Up @@ -71,7 +71,7 @@ <h1>Source code for pymatgen.ext.crystalsai</h1><div class="highlight"><pre>
<span class="sd"> For the details of MEGNet and benchmarks, please refer to the following work:</span>
<span class="sd"> Chen, C.; Ye, W.; Zuo, Y.; Zheng, C.; Ong, S. P. &lt;i&gt;Graph Networks as a Universal Machine Learning Framework</span>
<span class="sd"> for Molecules and Crystals.&lt;/i&gt; Chemistry of Materials 2019, acs.chemmater.9b01294.</span>
<span class="sd"> DOI: &lt;a href=&quot;http://dx.doi.org/10.1021/acs.chemmater.9b01294&quot;&gt;10.1021/acs.chemmater.9b01294&lt;/a&gt;.&lt;/p&gt;</span>
<span class="sd"> DOI: &lt;a href=&quot;https://doi.org/10.1021/acs.chemmater.9b01294&quot;&gt;10.1021/acs.chemmater.9b01294&lt;/a&gt;.&lt;/p&gt;</span>
<span class="sd"> &quot;&quot;&quot;</span>

<span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
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2 changes: 1 addition & 1 deletion docs/_modules/pymatgen/ext/matproj.html
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Expand Up @@ -1230,7 +1230,7 @@ <h1>Source code for pymatgen.ext.matproj</h1><div class="highlight"><pre>
<span class="sd"> Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K.</span>
<span class="sd"> A., &amp; Ong, S. P. (2016). Data Descripter: Surface energies of elemental</span>
<span class="sd"> crystals. Scientific Data, 3(160080), 1–13.</span>
<span class="sd"> http://dx.doi.org/10.1038/sdata.2016.80</span>
<span class="sd"> https://doi.org/10.1038/sdata.2016.80</span>

<span class="sd"> Args:</span>
<span class="sd"> material_id (str): Materials Project material_id, e.g. &#39;mp-123&#39;.</span>
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2 changes: 1 addition & 1 deletion docs/index.html
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Expand Up @@ -627,7 +627,7 @@ <h2>How to cite pymatgen<a class="headerlink" href="#how-to-cite-pymatgen" title
Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A.
Persson, Gerbrand Ceder. <em>Python Materials Genomics (pymatgen) : A Robust,
Open-Source Python Library for Materials Analysis.</em> Computational
Materials Science, 2013, 68, 314–319. <a class="reference external" href="http://dx.doi.org/10.1016/j.commatsci.2012.10.028">doi:10.1016/j.commatsci.2012.10.028</a></p>
Materials Science, 2013, 68, 314–319. <a class="reference external" href="https://doi.org/10.1016/j.commatsci.2012.10.028">doi:10.1016/j.commatsci.2012.10.028</a></p>
</div></blockquote>
<p>In addition, some of pymatgen’s functionality is based on scientific advances / principles developed by various
scientists. Please refer to the <a class="reference internal" href="references.html"><span class="doc">references page</span></a> for citation info.</p>
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2 changes: 1 addition & 1 deletion docs/introduction.html
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Expand Up @@ -647,7 +647,7 @@ <h2>How to cite pymatgen<a class="headerlink" href="#how-to-cite-pymatgen" title
Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A.
Persson, Gerbrand Ceder. <em>Python Materials Genomics (pymatgen) : A Robust,
Open-Source Python Library for Materials Analysis.</em> Computational
Materials Science, 2013, 68, 314–319. <a class="reference external" href="http://dx.doi.org/10.1016/j.commatsci.2012.10.028">doi:10.1016/j.commatsci.2012.10.028</a></p>
Materials Science, 2013, 68, 314–319. <a class="reference external" href="https://doi.org/10.1016/j.commatsci.2012.10.028">doi:10.1016/j.commatsci.2012.10.028</a></p>
</div></blockquote>
<p>In addition, some of pymatgen’s functionality is based on scientific advances / principles developed by various
scientists. Please refer to the <a class="reference internal" href="references.html"><span class="doc">references page</span></a> for citation info.</p>
Expand Down
6 changes: 3 additions & 3 deletions docs/pymatgen.analysis.prototypes.html
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Expand Up @@ -211,7 +211,7 @@
<p>Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).
The AFLOW library of crystallographic prototypes: part 1.
Computational Materials Science, 136, S1-S828.
<a class="reference external" href="http://doi.org/10.1016/j.commatsci.2017.01.017">http://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
<a class="reference external" href="https://doi.org/10.1016/j.commatsci.2017.01.017">https://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
<dl class="py class">
<dt id="pymatgen.analysis.prototypes.AflowPrototypeMatcher">
<em class="property">class </em><code class="sig-name descname">AflowPrototypeMatcher</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">initial_ltol</span><span class="o">=</span><span class="default_value">0.2</span></em>, <em class="sig-param"><span class="n">initial_stol</span><span class="o">=</span><span class="default_value">0.3</span></em>, <em class="sig-param"><span class="n">initial_angle_tol</span><span class="o">=</span><span class="default_value">5</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2022.0.15/pymatgen/core/../analysis/prototypes.py#L28-L113"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher" title="Permalink to this definition">¶</a></dt>
Expand All @@ -225,7 +225,7 @@
<p>Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).
The AFLOW library of crystallographic prototypes: part 1.
Computational Materials Science, 136, S1-S828.
<a class="reference external" href="http://doi.org/10.1016/j.commatsci.2017.01.017">http://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
<a class="reference external" href="https://doi.org/10.1016/j.commatsci.2017.01.017">https://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
<p>Tolerances as defined in StructureMatcher. Tolerances will be
gradually decreased until only a single match is found (if possible).</p>
<dl class="field-list simple">
Expand All @@ -248,7 +248,7 @@
Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).
The AFLOW library of crystallographic prototypes: part 1.
Computational Materials Science, 136, S1-S828.
<a class="reference external" href="http://doi.org/10.1016/j.commatsci.2017.01.017">http://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
<a class="reference external" href="https://doi.org/10.1016/j.commatsci.2017.01.017">https://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>structure</strong> – structure to match</p>
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4 changes: 2 additions & 2 deletions docs/pymatgen.analysis.quasiharmonic.html
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Expand Up @@ -208,8 +208,8 @@
be used to compute thermal properties.</p>
<p>See the following papers for more info:</p>
<blockquote>
<div><p><a class="reference external" href="http://doi.org/10.1016/j.comphy.2003.12.001">http://doi.org/10.1016/j.comphy.2003.12.001</a> (2004)
<a class="reference external" href="http://doi.org/10.1103/PhysRevB.90.174107">http://doi.org/10.1103/PhysRevB.90.174107</a> (2014)</p>
<div><p><a class="reference external" href="https://doi.org/10.1016/j.comphy.2003.12.001">https://doi.org/10.1016/j.comphy.2003.12.001</a> (2004)
<a class="reference external" href="https://doi.org/10.1103/PhysRevB.90.174107">https://doi.org/10.1103/PhysRevB.90.174107</a> (2014)</p>
</div></blockquote>
<dl class="py class">
<dt id="pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox">
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2 changes: 1 addition & 1 deletion docs/pymatgen.analysis.solar.slme.html
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Expand Up @@ -211,7 +211,7 @@
<a class="reference external" href="https://github.com/usnistgov/jarvis">https://github.com/usnistgov/jarvis</a></p>
<dl class="simple">
<dt>References: 1) <a class="reference external" href="https://doi.org/10.1021/acs.chemmater.9b02166">https://doi.org/10.1021/acs.chemmater.9b02166</a> &amp;</dt><dd><ol class="arabic simple" start="2">
<li><p><a class="reference external" href="http://dx.doi.org/10.1103/PhysRevLett.108.068701">http://dx.doi.org/10.1103/PhysRevLett.108.068701</a></p></li>
<li><p><a class="reference external" href="https://doi.org/10.1103/PhysRevLett.108.068701">https://doi.org/10.1103/PhysRevLett.108.068701</a></p></li>
</ol>
</dd>
</dl>
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4 changes: 2 additions & 2 deletions docs/pymatgen.command_line.critic2_caller.html
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Expand Up @@ -233,10 +233,10 @@
<p>If you use this module, please cite the following:</p>
<p>A. Otero-de-la-Roza, E. R. Johnson and V. Luaña,
Comput. Phys. Commun. 185, 1007-1018 (2014)
(<a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2013.10.026">http://dx.doi.org/10.1016/j.cpc.2013.10.026</a>)</p>
(<a class="reference external" href="https://doi.org/10.1016/j.cpc.2013.10.026">https://doi.org/10.1016/j.cpc.2013.10.026</a>)</p>
<p>A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás and
V. Luaña, Comput. Phys. Commun. 180, 157–166 (2009)
(<a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2008.07.018">http://dx.doi.org/10.1016/j.cpc.2008.07.018</a>)</p>
(<a class="reference external" href="https://doi.org/10.1016/j.cpc.2008.07.018">https://doi.org/10.1016/j.cpc.2008.07.018</a>)</p>
<dl class="py class">
<dt id="pymatgen.command_line.critic2_caller.Critic2Analysis">
<em class="property">class </em><code class="sig-name descname">Critic2Analysis</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">stdout</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">stderr</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">cpreport</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">yt</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">zpsp</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2022.0.15/pymatgen/core/../command_line/critic2_caller.py#L400-L904"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis" title="Permalink to this definition">¶</a></dt>
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2 changes: 1 addition & 1 deletion docs/pymatgen.ext.crystalsai.html
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Expand Up @@ -223,7 +223,7 @@
<div><blockquote>
<div><p>for Molecules and Crystals.&lt;/i&gt; Chemistry of Materials 2019, acs.chemmater.9b01294.</p>
</div></blockquote>
<p>DOI: &lt;a href=”<a class="reference external" href="http://dx.doi.org/10.1021/acs.chemmater.9b01294">http://dx.doi.org/10.1021/acs.chemmater.9b01294</a>”&gt;10.1021/acs.chemmater.9b01294&lt;/a&gt;.&lt;/p&gt;</p>
<p>DOI: &lt;a href=”<a class="reference external" href="https://doi.org/10.1021/acs.chemmater.9b01294">https://doi.org/10.1021/acs.chemmater.9b01294</a>”&gt;10.1021/acs.chemmater.9b01294&lt;/a&gt;.&lt;/p&gt;</p>
</div></blockquote>
<p>Init for Rester.</p>
<dl class="py method">
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2 changes: 1 addition & 1 deletion docs/pymatgen.ext.matproj.html
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Expand Up @@ -859,7 +859,7 @@
<p>Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K.
A., &amp; Ong, S. P. (2016). Data Descripter: Surface energies of elemental
crystals. Scientific Data, 3(160080), 1–13.
<a class="reference external" href="http://dx.doi.org/10.1038/sdata.2016.80">http://dx.doi.org/10.1038/sdata.2016.80</a></p>
<a class="reference external" href="https://doi.org/10.1038/sdata.2016.80">https://doi.org/10.1038/sdata.2016.80</a></p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
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4 changes: 2 additions & 2 deletions docs/references.html
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Expand Up @@ -300,12 +300,12 @@ <h2>pymatgen.io.zeo<a class="headerlink" href="#pymatgen-io-zeo" title="Permalin
Algorithms and tools for high-throughput geometry- based analysis of
crystalline porous materials, Microporous and Mesoporous Materials,
149 (2012) 134-141, `doi:10.1016/j.micromeso.2011.08.020
&lt;http://dx.doi.org/10.1016/j.micromeso.2011.08.020&gt;`_.
&lt;https://doi.org/10.1016/j.micromeso.2011.08.020&gt;`_.

R.L. Martin, B. Smit, and M. Haranczyk, Addressing challenges of
identifying geometrically diverse sets of crystalline porous materials,
J. Chem. Information and Modelling, `doi:10.1021/ci200386x
&lt;http://dx.doi.org/10.1021/ci200386x&gt;`_.
&lt;https://doi.org/10.1021/ci200386x&gt;`_.
</pre></div>
</div>
</div>
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2 changes: 1 addition & 1 deletion docs_rst/introduction.rst
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Expand Up @@ -500,7 +500,7 @@ If you use pymatgen in your research, please consider citing the following work:
Persson, Gerbrand Ceder. *Python Materials Genomics (pymatgen) : A Robust,
Open-Source Python Library for Materials Analysis.* Computational
Materials Science, 2013, 68, 314–319. `doi:10.1016/j.commatsci.2012.10.028
<http://dx.doi.org/10.1016/j.commatsci.2012.10.028>`_
<https://doi.org/10.1016/j.commatsci.2012.10.028>`_

In addition, some of pymatgen's functionality is based on scientific advances / principles developed by various
scientists. Please refer to the :doc:`references page </references>` for citation info.
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Algorithms and tools for high-throughput geometry- based analysis of
crystalline porous materials, Microporous and Mesoporous Materials,
149 (2012) 134-141, `doi:10.1016/j.micromeso.2011.08.020
<http://dx.doi.org/10.1016/j.micromeso.2011.08.020>`_.
<https://doi.org/10.1016/j.micromeso.2011.08.020>`_.

R.L. Martin, B. Smit, and M. Haranczyk, Addressing challenges of
identifying geometrically diverse sets of crystalline porous materials,
J. Chem. Information and Modelling, `doi:10.1021/ci200386x
<http://dx.doi.org/10.1021/ci200386x>`_.
<https://doi.org/10.1021/ci200386x>`_.
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