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Deployed decb7c0 to 0.3 with MkDocs 1.5.3 and mike 1.1.2
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github-actions committed Apr 2, 2024
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4 changes: 2 additions & 2 deletions 0.3/api/io/index.html
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Expand Up @@ -3736,7 +3736,7 @@ <h2 id="atomlib.io.write_qe" class="doc doc-heading">
</span><span id="__span-0-16"><a id="__codelineno-0-16" name="__codelineno-0-16"></a>
</span><span id="__span-0-17"><a id="__codelineno-0-17" name="__codelineno-0-17"></a> <span class="n">types</span> <span class="o">=</span> <span class="n">atoms</span><span class="o">.</span><span class="n">select</span><span class="p">((</span><span class="s1">&#39;symbol&#39;</span><span class="p">,</span> <span class="s1">&#39;mass&#39;</span><span class="p">))</span><span class="o">.</span><span class="n">unique</span><span class="p">(</span><span class="n">subset</span><span class="o">=</span><span class="s1">&#39;symbol&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">sort</span><span class="p">(</span><span class="s1">&#39;mass&#39;</span><span class="p">)</span>
</span><span id="__span-0-18"><a id="__codelineno-0-18" name="__codelineno-0-18"></a> <span class="k">if</span> <span class="n">pseudo</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span><span class="p">:</span>
</span><span id="__span-0-19"><a id="__codelineno-0-19" name="__codelineno-0-19"></a> <span class="n">types</span> <span class="o">=</span> <span class="n">types</span><span class="o">.</span><span class="n">with_columns</span><span class="p">(</span><span class="n">polars</span><span class="o">.</span><span class="n">col</span><span class="p">(</span><span class="s1">&#39;symbol&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">apply</span><span class="p">(</span><span class="k">lambda</span> <span class="n">sym</span><span class="p">:</span> <span class="n">pseudo</span><span class="p">[</span><span class="nb">str</span><span class="p">(</span><span class="n">sym</span><span class="p">)])</span><span class="o">.</span><span class="n">alias</span><span class="p">(</span><span class="s1">&#39;pot&#39;</span><span class="p">))</span>
</span><span id="__span-0-19"><a id="__codelineno-0-19" name="__codelineno-0-19"></a> <span class="n">types</span> <span class="o">=</span> <span class="n">types</span><span class="o">.</span><span class="n">with_columns</span><span class="p">(</span><span class="n">polars</span><span class="o">.</span><span class="n">col</span><span class="p">(</span><span class="s1">&#39;symbol&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">cast</span><span class="p">(</span><span class="n">polars</span><span class="o">.</span><span class="n">Utf8</span><span class="p">)</span><span class="o">.</span><span class="n">map_dict</span><span class="p">(</span><span class="nb">dict</span><span class="p">(</span><span class="n">pseudo</span><span class="p">),</span> <span class="n">return_dtype</span><span class="o">=</span><span class="n">polars</span><span class="o">.</span><span class="n">Utf8</span><span class="p">)</span><span class="o">.</span><span class="n">alias</span><span class="p">(</span><span class="s1">&#39;pot&#39;</span><span class="p">))</span>
</span><span id="__span-0-20"><a id="__codelineno-0-20" name="__codelineno-0-20"></a> <span class="k">else</span><span class="p">:</span>
</span><span id="__span-0-21"><a id="__codelineno-0-21" name="__codelineno-0-21"></a> <span class="n">types</span> <span class="o">=</span> <span class="n">types</span><span class="o">.</span><span class="n">with_columns</span><span class="p">(</span><span class="n">polars</span><span class="o">.</span><span class="n">col</span><span class="p">(</span><span class="s1">&#39;symbol&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">apply</span><span class="p">(</span><span class="k">lambda</span> <span class="n">sym</span><span class="p">:</span> <span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">sym</span><span class="si">}</span><span class="s2">.UPF&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">alias</span><span class="p">(</span><span class="s1">&#39;pot&#39;</span><span class="p">))</span>
</span><span id="__span-0-22"><a id="__codelineno-0-22" name="__codelineno-0-22"></a>
Expand All @@ -3753,7 +3753,7 @@ <h2 id="atomlib.io.write_qe" class="doc doc-heading">
</span><span id="__span-0-33"><a id="__codelineno-0-33" name="__codelineno-0-33"></a> <span class="nb">print</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">symbol</span><span class="si">:</span><span class="s2">&gt;4</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">mass</span><span class="si">:</span><span class="s2">10.3f</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">pot</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">,</span> <span class="n">file</span><span class="o">=</span><span class="n">f</span><span class="p">)</span>
</span><span id="__span-0-34"><a id="__codelineno-0-34" name="__codelineno-0-34"></a>
</span><span id="__span-0-35"><a id="__codelineno-0-35" name="__codelineno-0-35"></a> <span class="nb">print</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="se">\n</span><span class="s2">ATOMIC_POSITIONS crystal&quot;</span><span class="p">,</span> <span class="n">file</span><span class="o">=</span><span class="n">f</span><span class="p">)</span>
</span><span id="__span-0-36"><a id="__codelineno-0-36" name="__codelineno-0-36"></a> <span class="k">for</span> <span class="p">(</span><span class="n">symbol</span><span class="p">,</span> <span class="n">x</span><span class="p">,</span> <span class="n">y</span><span class="p">,</span> <span class="n">z</span><span class="p">)</span> <span class="ow">in</span> <span class="n">atoms</span><span class="o">.</span><span class="n">select</span><span class="p">((</span><span class="s1">&#39;symbol&#39;</span><span class="p">,</span> <span class="s1">&#39;x&#39;</span><span class="p">,</span> <span class="s1">&#39;y&#39;</span><span class="p">,</span> <span class="s1">&#39;z&#39;</span><span class="p">))</span><span class="o">.</span><span class="n">rows</span><span class="p">():</span>
</span><span id="__span-0-36"><a id="__codelineno-0-36" name="__codelineno-0-36"></a> <span class="k">for</span> <span class="p">(</span><span class="n">symbol</span><span class="p">,</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">y</span><span class="p">,</span> <span class="n">z</span><span class="p">))</span> <span class="ow">in</span> <span class="n">atoms</span><span class="o">.</span><span class="n">select</span><span class="p">((</span><span class="s1">&#39;symbol&#39;</span><span class="p">,</span> <span class="s1">&#39;coords&#39;</span><span class="p">))</span><span class="o">.</span><span class="n">rows</span><span class="p">():</span>
</span><span id="__span-0-37"><a id="__codelineno-0-37" name="__codelineno-0-37"></a> <span class="nb">print</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">symbol</span><span class="si">:</span><span class="s2">&gt;4</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">x</span><span class="si">:</span><span class="s2">.8f</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">y</span><span class="si">:</span><span class="s2">.8f</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">z</span><span class="si">:</span><span class="s2">.8f</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">,</span> <span class="n">file</span><span class="o">=</span><span class="n">f</span><span class="p">)</span>
</span></code></pre></div></td></tr></table></div>
</details>
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4 changes: 2 additions & 2 deletions 0.3/api/io/qe/index.html
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Original file line number Diff line number Diff line change
Expand Up @@ -695,7 +695,7 @@ <h2 id="atomlib.io.qe.write_qe" class="doc doc-heading">
</span><span id="__span-0-16"><a id="__codelineno-0-16" name="__codelineno-0-16"></a>
</span><span id="__span-0-17"><a id="__codelineno-0-17" name="__codelineno-0-17"></a> <span class="n">types</span> <span class="o">=</span> <span class="n">atoms</span><span class="o">.</span><span class="n">select</span><span class="p">((</span><span class="s1">&#39;symbol&#39;</span><span class="p">,</span> <span class="s1">&#39;mass&#39;</span><span class="p">))</span><span class="o">.</span><span class="n">unique</span><span class="p">(</span><span class="n">subset</span><span class="o">=</span><span class="s1">&#39;symbol&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">sort</span><span class="p">(</span><span class="s1">&#39;mass&#39;</span><span class="p">)</span>
</span><span id="__span-0-18"><a id="__codelineno-0-18" name="__codelineno-0-18"></a> <span class="k">if</span> <span class="n">pseudo</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span><span class="p">:</span>
</span><span id="__span-0-19"><a id="__codelineno-0-19" name="__codelineno-0-19"></a> <span class="n">types</span> <span class="o">=</span> <span class="n">types</span><span class="o">.</span><span class="n">with_columns</span><span class="p">(</span><span class="n">polars</span><span class="o">.</span><span class="n">col</span><span class="p">(</span><span class="s1">&#39;symbol&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">apply</span><span class="p">(</span><span class="k">lambda</span> <span class="n">sym</span><span class="p">:</span> <span class="n">pseudo</span><span class="p">[</span><span class="nb">str</span><span class="p">(</span><span class="n">sym</span><span class="p">)])</span><span class="o">.</span><span class="n">alias</span><span class="p">(</span><span class="s1">&#39;pot&#39;</span><span class="p">))</span>
</span><span id="__span-0-19"><a id="__codelineno-0-19" name="__codelineno-0-19"></a> <span class="n">types</span> <span class="o">=</span> <span class="n">types</span><span class="o">.</span><span class="n">with_columns</span><span class="p">(</span><span class="n">polars</span><span class="o">.</span><span class="n">col</span><span class="p">(</span><span class="s1">&#39;symbol&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">cast</span><span class="p">(</span><span class="n">polars</span><span class="o">.</span><span class="n">Utf8</span><span class="p">)</span><span class="o">.</span><span class="n">map_dict</span><span class="p">(</span><span class="nb">dict</span><span class="p">(</span><span class="n">pseudo</span><span class="p">),</span> <span class="n">return_dtype</span><span class="o">=</span><span class="n">polars</span><span class="o">.</span><span class="n">Utf8</span><span class="p">)</span><span class="o">.</span><span class="n">alias</span><span class="p">(</span><span class="s1">&#39;pot&#39;</span><span class="p">))</span>
</span><span id="__span-0-20"><a id="__codelineno-0-20" name="__codelineno-0-20"></a> <span class="k">else</span><span class="p">:</span>
</span><span id="__span-0-21"><a id="__codelineno-0-21" name="__codelineno-0-21"></a> <span class="n">types</span> <span class="o">=</span> <span class="n">types</span><span class="o">.</span><span class="n">with_columns</span><span class="p">(</span><span class="n">polars</span><span class="o">.</span><span class="n">col</span><span class="p">(</span><span class="s1">&#39;symbol&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">apply</span><span class="p">(</span><span class="k">lambda</span> <span class="n">sym</span><span class="p">:</span> <span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">sym</span><span class="si">}</span><span class="s2">.UPF&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">alias</span><span class="p">(</span><span class="s1">&#39;pot&#39;</span><span class="p">))</span>
</span><span id="__span-0-22"><a id="__codelineno-0-22" name="__codelineno-0-22"></a>
Expand All @@ -712,7 +712,7 @@ <h2 id="atomlib.io.qe.write_qe" class="doc doc-heading">
</span><span id="__span-0-33"><a id="__codelineno-0-33" name="__codelineno-0-33"></a> <span class="nb">print</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">symbol</span><span class="si">:</span><span class="s2">&gt;4</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">mass</span><span class="si">:</span><span class="s2">10.3f</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">pot</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">,</span> <span class="n">file</span><span class="o">=</span><span class="n">f</span><span class="p">)</span>
</span><span id="__span-0-34"><a id="__codelineno-0-34" name="__codelineno-0-34"></a>
</span><span id="__span-0-35"><a id="__codelineno-0-35" name="__codelineno-0-35"></a> <span class="nb">print</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="se">\n</span><span class="s2">ATOMIC_POSITIONS crystal&quot;</span><span class="p">,</span> <span class="n">file</span><span class="o">=</span><span class="n">f</span><span class="p">)</span>
</span><span id="__span-0-36"><a id="__codelineno-0-36" name="__codelineno-0-36"></a> <span class="k">for</span> <span class="p">(</span><span class="n">symbol</span><span class="p">,</span> <span class="n">x</span><span class="p">,</span> <span class="n">y</span><span class="p">,</span> <span class="n">z</span><span class="p">)</span> <span class="ow">in</span> <span class="n">atoms</span><span class="o">.</span><span class="n">select</span><span class="p">((</span><span class="s1">&#39;symbol&#39;</span><span class="p">,</span> <span class="s1">&#39;x&#39;</span><span class="p">,</span> <span class="s1">&#39;y&#39;</span><span class="p">,</span> <span class="s1">&#39;z&#39;</span><span class="p">))</span><span class="o">.</span><span class="n">rows</span><span class="p">():</span>
</span><span id="__span-0-36"><a id="__codelineno-0-36" name="__codelineno-0-36"></a> <span class="k">for</span> <span class="p">(</span><span class="n">symbol</span><span class="p">,</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">y</span><span class="p">,</span> <span class="n">z</span><span class="p">))</span> <span class="ow">in</span> <span class="n">atoms</span><span class="o">.</span><span class="n">select</span><span class="p">((</span><span class="s1">&#39;symbol&#39;</span><span class="p">,</span> <span class="s1">&#39;coords&#39;</span><span class="p">))</span><span class="o">.</span><span class="n">rows</span><span class="p">():</span>
</span><span id="__span-0-37"><a id="__codelineno-0-37" name="__codelineno-0-37"></a> <span class="nb">print</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">symbol</span><span class="si">:</span><span class="s2">&gt;4</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">x</span><span class="si">:</span><span class="s2">.8f</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">y</span><span class="si">:</span><span class="s2">.8f</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">z</span><span class="si">:</span><span class="s2">.8f</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">,</span> <span class="n">file</span><span class="o">=</span><span class="n">f</span><span class="p">)</span>
</span></code></pre></div></td></tr></table></div>
</details>
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2 changes: 1 addition & 1 deletion 0.3/search/search_index.json
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