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Expand Down Expand Up @@ -327,7 +326,6 @@ <h1>Source code for pymatgen.analysis.adsorption</h1><div class="highlight"><pre
<span class="k">if</span> <span class="s1">&#39;hollow&#39;</span> <span class="ow">in</span> <span class="n">positions</span> <span class="ow">and</span> <span class="ow">not</span> <span class="n">obtuse</span><span class="p">:</span>
<span class="n">ads_sites</span><span class="p">[</span><span class="s1">&#39;hollow&#39;</span><span class="p">]</span><span class="o">.</span><span class="n">append</span><span class="p">(</span>
<span class="bp">self</span><span class="o">.</span><span class="n">ensemble_center</span><span class="p">(</span><span class="n">mesh</span><span class="p">,</span> <span class="n">v</span><span class="p">))</span>
<span class="n">ads_sites</span><span class="p">[</span><span class="s1">&#39;all&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="nb">sum</span><span class="p">(</span><span class="n">ads_sites</span><span class="o">.</span><span class="n">values</span><span class="p">(),</span> <span class="p">[])</span>
<span class="k">for</span> <span class="n">key</span><span class="p">,</span> <span class="n">sites</span> <span class="ow">in</span> <span class="n">ads_sites</span><span class="o">.</span><span class="n">items</span><span class="p">():</span>
<span class="c1"># Pare off outer sites for bridge/hollow</span>
<span class="k">if</span> <span class="n">key</span> <span class="ow">in</span> <span class="p">[</span><span class="s1">&#39;bridge&#39;</span><span class="p">,</span> <span class="s1">&#39;hollow&#39;</span><span class="p">]:</span>
Expand All @@ -348,6 +346,7 @@ <h1>Source code for pymatgen.analysis.adsorption</h1><div class="highlight"><pre
<span class="n">sites</span> <span class="o">=</span> <span class="p">[</span><span class="n">site</span> <span class="o">+</span> <span class="n">distance</span> <span class="o">*</span> <span class="bp">self</span><span class="o">.</span><span class="n">mvec</span> <span class="k">for</span> <span class="n">site</span> <span class="ow">in</span> <span class="n">sites</span><span class="p">]</span>

<span class="n">ads_sites</span><span class="p">[</span><span class="n">key</span><span class="p">]</span> <span class="o">=</span> <span class="n">sites</span>
<span class="n">ads_sites</span><span class="p">[</span><span class="s1">&#39;all&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="nb">sum</span><span class="p">(</span><span class="n">ads_sites</span><span class="o">.</span><span class="n">values</span><span class="p">(),</span> <span class="p">[])</span>
<span class="k">return</span> <span class="n">ads_sites</span></div>

<div class="viewcode-block" id="AdsorbateSiteFinder.symm_reduce"><a class="viewcode-back" href="../../../pymatgen.analysis.adsorption.html#pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce">[docs]</a> <span class="k">def</span> <span class="nf">symm_reduce</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">coords_set</span><span class="p">,</span> <span class="n">threshold</span><span class="o">=</span><span class="mf">1e-6</span><span class="p">):</span>
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