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Revert "Update docs to v2023.2.22"
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peikai committed Feb 27, 2023
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4 changes: 2 additions & 2 deletions pymatgen.docset/Contents/Info.plist
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<string>pymatgen</string>
<key>CFBundleName</key>
<string>pymatgen</string>
<key>DashDocSetFallbackURL</key>
<string>https://pymatgen.org/</string>
<key>DashDocSetDeclaredInStyle</key>
<string>originalName</string>
<key>DashDocSetFamily</key>
<string>python</string>
<key>DocSetPlatformFamily</key>
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64 changes: 54 additions & 10 deletions pymatgen.docset/Contents/Resources/Documents/_modules/index.html

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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>pymatgen.analysis.bond_valence &#8212; pymatgen 2022.11.7 documentation</title>
<title>pymatgen.analysis.bond_valence &#8212; pymatgen 2023.1.30 documentation</title>
<link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
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Expand All @@ -33,7 +30,7 @@ <h3>Navigation</h3>
<li class="right" >
<a href="../../../py-modindex.html" title="Python Module Index"
>modules</a> |</li>
<li class="nav-item nav-item-0"><a href="../../../index.html">pymatgen 2022.11.7 documentation</a> &#187;</li>
<li class="nav-item nav-item-0"><a href="../../../index.html">pymatgen 2023.1.30 documentation</a> &#187;</li>
<li class="nav-item nav-item-1"><a href="../../index.html" accesskey="U">Module code</a> &#187;</li>
<li class="nav-item nav-item-this"><a href="">pymatgen.analysis.bond_valence</a></li>
</ul>
Expand Down Expand Up @@ -105,7 +102,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p


<div class="viewcode-block" id="calculate_bv_sum"><a class="viewcode-back" href="../../../pymatgen.analysis.bond_valence.html#pymatgen.analysis.bond_valence.calculate_bv_sum">[docs]</a><span class="k">def</span> <span class="nf">calculate_bv_sum</span><span class="p">(</span><span class="n">site</span><span class="p">,</span> <span class="n">nn_list</span><span class="p">,</span> <span class="n">scale_factor</span><span class="o">=</span><span class="mf">1.0</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Calculates the BV sum of a site.</span>

<span class="sd"> Args:</span>
Expand All @@ -132,7 +129,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p


<div class="viewcode-block" id="calculate_bv_sum_unordered"><a class="viewcode-back" href="../../../pymatgen.analysis.bond_valence.html#pymatgen.analysis.bond_valence.calculate_bv_sum_unordered">[docs]</a><span class="k">def</span> <span class="nf">calculate_bv_sum_unordered</span><span class="p">(</span><span class="n">site</span><span class="p">,</span> <span class="n">nn_list</span><span class="p">,</span> <span class="n">scale_factor</span><span class="o">=</span><span class="mi">1</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Calculates the BV sum of a site for unordered structures.</span>

<span class="sd"> Args:</span>
Expand Down Expand Up @@ -169,7 +166,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p


<div class="viewcode-block" id="BVAnalyzer"><a class="viewcode-back" href="../../../pymatgen.analysis.bond_valence.html#pymatgen.analysis.bond_valence.BVAnalyzer">[docs]</a><span class="k">class</span> <span class="nc">BVAnalyzer</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> This class implements a maximum a posteriori (MAP) estimation method to</span>
<span class="sd"> determine oxidation states in a structure. The algorithm is as follows:</span>
<span class="sd"> 1) The bond valence sum of all symmetrically distinct sites in a structure</span>
Expand Down Expand Up @@ -197,7 +194,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p
<span class="n">charge_neutrality_tolerance</span><span class="o">=</span><span class="n">CHARGE_NEUTRALITY_TOLERANCE</span><span class="p">,</span>
<span class="n">forbidden_species</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
<span class="p">):</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Initializes the BV analyzer, with useful defaults.</span>

<span class="sd"> Args:</span>
Expand Down Expand Up @@ -275,7 +272,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p
<span class="k">return</span> <span class="n">prob</span>

<div class="viewcode-block" id="BVAnalyzer.get_valences"><a class="viewcode-back" href="../../../pymatgen.analysis.bond_valence.html#pymatgen.analysis.bond_valence.BVAnalyzer.get_valences">[docs]</a> <span class="k">def</span> <span class="nf">get_valences</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">structure</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Returns a list of valences for the structure. This currently works only</span>
<span class="sd"> for ordered structures only.</span>

Expand Down Expand Up @@ -332,7 +329,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p
<span class="n">all_prob</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">prob</span><span class="p">)</span>
<span class="n">full_all_prob</span><span class="o">.</span><span class="n">extend</span><span class="p">(</span><span class="n">prob</span><span class="o">.</span><span class="n">values</span><span class="p">())</span>
<span class="n">vals</span> <span class="o">=</span> <span class="p">[]</span>
<span class="k">for</span> <span class="n">elsp</span><span class="p">,</span> <span class="n">_</span> <span class="ow">in</span> <span class="n">get_z_ordered_elmap</span><span class="p">(</span><span class="n">test_site</span><span class="o">.</span><span class="n">species</span><span class="p">):</span>
<span class="k">for</span> <span class="p">(</span><span class="n">elsp</span><span class="p">,</span> <span class="n">_</span><span class="p">)</span> <span class="ow">in</span> <span class="n">get_z_ordered_elmap</span><span class="p">(</span><span class="n">test_site</span><span class="o">.</span><span class="n">species</span><span class="p">):</span>
<span class="n">val</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">prob</span><span class="p">[</span><span class="n">elsp</span><span class="o">.</span><span class="n">symbol</span><span class="p">])</span>
<span class="c1"># Sort valences in order of decreasing probability.</span>
<span class="n">val</span> <span class="o">=</span> <span class="nb">sorted</span><span class="p">(</span><span class="n">val</span><span class="p">,</span> <span class="n">key</span><span class="o">=</span><span class="k">lambda</span> <span class="n">v</span><span class="p">:</span> <span class="o">-</span><span class="n">prob</span><span class="p">[</span><span class="n">elsp</span><span class="o">.</span><span class="n">symbol</span><span class="p">][</span><span class="n">v</span><span class="p">])</span>
Expand Down Expand Up @@ -399,7 +396,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p
<span class="k">return</span> <span class="kc">None</span>
<span class="k">for</span> <span class="n">v</span> <span class="ow">in</span> <span class="n">valences</span><span class="p">[</span><span class="n">i</span><span class="p">]:</span>
<span class="n">new_assigned</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">assigned</span><span class="p">)</span>
<span class="n">_recurse</span><span class="p">([</span><span class="o">*</span><span class="n">new_assigned</span><span class="p">,</span> <span class="n">v</span><span class="p">])</span>
<span class="n">_recurse</span><span class="p">(</span><span class="n">new_assigned</span> <span class="o">+</span> <span class="p">[</span><span class="n">v</span><span class="p">])</span>
<span class="k">return</span> <span class="kc">None</span>

<span class="k">else</span><span class="p">:</span>
Expand Down Expand Up @@ -480,7 +477,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p

<span class="k">for</span> <span class="n">v</span> <span class="ow">in</span> <span class="n">new_valences</span><span class="p">[</span><span class="n">i</span><span class="p">]:</span>
<span class="n">new_assigned</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">assigned</span><span class="p">)</span>
<span class="n">_recurse</span><span class="p">([</span><span class="o">*</span><span class="n">new_assigned</span><span class="p">,</span> <span class="n">v</span><span class="p">])</span>
<span class="n">_recurse</span><span class="p">(</span><span class="n">new_assigned</span> <span class="o">+</span> <span class="p">[</span><span class="n">v</span><span class="p">])</span>

<span class="k">return</span> <span class="kc">None</span>

Expand Down Expand Up @@ -508,7 +505,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s2">&quot;Valences cannot be assigned!&quot;</span><span class="p">)</span></div>

<div class="viewcode-block" id="BVAnalyzer.get_oxi_state_decorated_structure"><a class="viewcode-back" href="../../../pymatgen.analysis.bond_valence.html#pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure">[docs]</a> <span class="k">def</span> <span class="nf">get_oxi_state_decorated_structure</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">structure</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Get an oxidation state decorated structure. This currently works only</span>
<span class="sd"> for ordered structures only.</span>

Expand All @@ -532,7 +529,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p


<div class="viewcode-block" id="get_z_ordered_elmap"><a class="viewcode-back" href="../../../pymatgen.analysis.bond_valence.html#pymatgen.analysis.bond_valence.get_z_ordered_elmap">[docs]</a><span class="k">def</span> <span class="nf">get_z_ordered_elmap</span><span class="p">(</span><span class="n">comp</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Arbitrary ordered elmap on the elements/species of a composition of a</span>
<span class="sd"> given site in an unordered structure. Returns a list of tuples (</span>
<span class="sd"> element_or_specie: occupation) in the arbitrary order.</span>
Expand All @@ -548,7 +545,7 @@ <h1>Source code for pymatgen.analysis.bond_valence</h1><div class="highlight"><p


<div class="viewcode-block" id="add_oxidation_state_by_site_fraction"><a class="viewcode-back" href="../../../pymatgen.analysis.bond_valence.html#pymatgen.analysis.bond_valence.add_oxidation_state_by_site_fraction">[docs]</a><span class="k">def</span> <span class="nf">add_oxidation_state_by_site_fraction</span><span class="p">(</span><span class="n">structure</span><span class="p">,</span> <span class="n">oxidation_states</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Add oxidation states to a structure by fractional site.</span>

<span class="sd"> Args:</span>
Expand Down Expand Up @@ -582,15 +579,15 @@ <h3>Navigation</h3>
<li class="right" >
<a href="../../../py-modindex.html" title="Python Module Index"
>modules</a> |</li>
<li class="nav-item nav-item-0"><a href="../../../index.html">pymatgen 2022.11.7 documentation</a> &#187;</li>
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<li class="nav-item nav-item-1"><a href="../../index.html" >Module code</a> &#187;</li>
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