Deploying to gh-pages from @ 248d988 🚀

_images/inheritance-8d38f5389d4de116170ad5929abbeab40fa72116.png.map

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+<map id="inheritance8e50962132" name="inheritance8e50962132">
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+<area shape="rect" id="node7" title="Base class for settings, allowing values to be overridden by environment variables." alt="" coords="254,316,339,337"/>
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_images/inheritance-93ef0c947529f43ff3dc4d24ea27ba99a8b184f6.png.map

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_modules/qcelemental/models/basemodels.html

@@ -131,6 +131,8 @@ <h1>Source code for qcelemental.models.basemodels</h1><div class="highlight"><pr
 
 
 <div class="viewcode-block" id="ProtoModel"><a class="viewcode-back" href="../../../api/qcelemental.models.ProtoModel.html#qcelemental.models.ProtoModel">[docs]</a><span class="k">class</span> <span class="nc">ProtoModel</span><span class="p">(</span><span class="n">BaseModel</span><span class="p">):</span>
+<span class="w">    </span><span class="sd">&quot;&quot;&quot;QCSchema extension of pydantic.BaseModel.&quot;&quot;&quot;</span>
+
     <span class="k">class</span> <span class="nc">Config</span><span class="p">:</span>
         <span class="n">allow_mutation</span><span class="p">:</span> <span class="nb">bool</span> <span class="o">=</span> <span class="kc">False</span>
         <span class="n">extra</span><span class="p">:</span> <span class="nb">str</span> <span class="o">=</span> <span class="s2">&quot;forbid&quot;</span>
@@ -309,6 +311,8 @@ <h1>Source code for qcelemental.models.basemodels</h1><div class="highlight"><pr
 
 <span class="c1"># remove when QCFractal merges `next`</span>
 <div class="viewcode-block" id="AutodocBaseSettings"><a class="viewcode-back" href="../../../api/qcelemental.models.AutodocBaseSettings.html#qcelemental.models.AutodocBaseSettings">[docs]</a><span class="k">class</span> <span class="nc">AutodocBaseSettings</span><span class="p">(</span><span class="n">BaseSettings</span><span class="p">):</span>
+<span class="w">    </span><span class="sd">&quot;&quot;&quot;Old class for pydantic docstring before autodoc-pydantic came about.&quot;&quot;&quot;</span>
+
     <span class="k">def</span> <span class="nf">__init_subclass__</span><span class="p">(</span><span class="bp">cls</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="kc">None</span><span class="p">:</span>
         <span class="bp">cls</span><span class="o">.</span><span class="vm">__doc__</span> <span class="o">=</span> <span class="n">AutoPydanticDocGenerator</span><span class="p">(</span><span class="bp">cls</span><span class="p">,</span> <span class="n">always_apply</span><span class="o">=</span><span class="kc">True</span><span class="p">)</span></div>
 

_modules/qcelemental/models/molecule.html

@@ -127,6 +127,12 @@ <h1>Source code for qcelemental.models.molecule</h1><div class="highlight"><pre>
 <span class="k">except</span> <span class="ne">ImportError</span><span class="p">:</span>  <span class="c1"># Will also trap ModuleNotFoundError</span>
     <span class="kn">from</span> <span class="nn">pydantic</span> <span class="kn">import</span> <span class="n">ConstrainedFloat</span><span class="p">,</span> <span class="n">ConstrainedInt</span><span class="p">,</span> <span class="n">Field</span><span class="p">,</span> <span class="n">constr</span><span class="p">,</span> <span class="n">validator</span>
 
+<span class="k">try</span><span class="p">:</span>
+    <span class="kn">import</span> <span class="nn">nglview</span>
+<span class="k">except</span> <span class="ne">ModuleNotFoundError</span><span class="p">:</span>
+    <span class="c1"># import is purely for forward reference for docs-build. import is not required except for Molecule.show()</span>
+    <span class="k">pass</span>
+
 <span class="c1"># molparse imports separated b/c https://github.com/python/mypy/issues/7203</span>
 <span class="kn">from</span> <span class="nn">..molparse.from_arrays</span> <span class="kn">import</span> <span class="n">from_arrays</span>
 <span class="kn">from</span> <span class="nn">..molparse.from_schema</span> <span class="kn">import</span> <span class="n">from_schema</span>

_modules/qcelemental/models/procedures.html

@@ -183,6 +183,8 @@ <h1>Source code for qcelemental.models.procedures</h1><div class="highlight"><pr
 
 
 <div class="viewcode-block" id="OptimizationInput"><a class="viewcode-back" href="../../../api/qcelemental.models.OptimizationInput.html#qcelemental.models.OptimizationInput">[docs]</a><span class="k">class</span> <span class="nc">OptimizationInput</span><span class="p">(</span><span class="n">ProtoModel</span><span class="p">):</span>
+<span class="w">    </span><span class="sd">&quot;&quot;&quot;QCSchema input directive for geometry optimization.&quot;&quot;&quot;</span>
+
     <span class="nb">id</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="nb">str</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span>
     <span class="n">hash_index</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="nb">str</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span>
     <span class="n">schema_name</span><span class="p">:</span> <span class="n">constr</span><span class="p">(</span>  <span class="c1"># type: ignore</span>
@@ -207,6 +209,8 @@ <h1>Source code for qcelemental.models.procedures</h1><div class="highlight"><pr
 
 
 <div class="viewcode-block" id="OptimizationResult"><a class="viewcode-back" href="../../../api/qcelemental.models.OptimizationResult.html#qcelemental.models.OptimizationResult">[docs]</a><span class="k">class</span> <span class="nc">OptimizationResult</span><span class="p">(</span><span class="n">OptimizationInput</span><span class="p">):</span>
+<span class="w">    </span><span class="sd">&quot;&quot;&quot;QCSchema results model for geometry optimization.&quot;&quot;&quot;</span>
+
     <span class="n">schema_name</span><span class="p">:</span> <span class="n">constr</span><span class="p">(</span>  <span class="c1"># type: ignore</span>
         <span class="n">strip_whitespace</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span> <span class="n">regex</span><span class="o">=</span><span class="n">qcschema_optimization_output_default</span>
     <span class="p">)</span> <span class="o">=</span> <span class="n">qcschema_optimization_output_default</span>

_modules/qcelemental/models/results.html

@@ -679,7 +679,7 @@ <h1>Source code for qcelemental.models.results</h1><div class="highlight"><pre>
 <span class="w">    </span><span class="sa">r</span><span class="sd">&quot;&quot;&quot;The MolSSI Quantum Chemistry Schema&quot;&quot;&quot;</span>
 
     <span class="nb">id</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="nb">str</span><span class="p">]</span> <span class="o">=</span> <span class="n">Field</span><span class="p">(</span><span class="kc">None</span><span class="p">,</span> <span class="n">description</span><span class="o">=</span><span class="s2">&quot;The optional ID for the computation.&quot;</span><span class="p">)</span>
-    <span class="n">schema_name</span><span class="p">:</span> <span class="n">constr</span><span class="p">(</span><span class="n">strip_whitespace</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span> <span class="n">regex</span><span class="o">=</span><span class="s2">&quot;^(qc_?schema_input)$&quot;</span><span class="p">)</span> <span class="o">=</span> <span class="n">Field</span><span class="p">(</span>  <span class="c1"># type: ignore</span>
+    <span class="n">schema_name</span><span class="p">:</span> <span class="n">constr</span><span class="p">(</span><span class="n">strip_whitespace</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span> <span class="n">regex</span><span class="o">=</span><span class="sa">r</span><span class="s2">&quot;^(qc\_?schema_input)$&quot;</span><span class="p">)</span> <span class="o">=</span> <span class="n">Field</span><span class="p">(</span>  <span class="c1"># type: ignore</span>
         <span class="n">qcschema_input_default</span><span class="p">,</span>
         <span class="n">description</span><span class="o">=</span><span class="p">(</span>
             <span class="sa">f</span><span class="s2">&quot;The QCSchema specification this model conforms to. Explicitly fixed as </span><span class="si">{</span><span class="n">qcschema_input_default</span><span class="si">}</span><span class="s2">.&quot;</span>
@@ -720,7 +720,7 @@ <h1>Source code for qcelemental.models.results</h1><div class="highlight"><pre>
 <div class="viewcode-block" id="AtomicResult"><a class="viewcode-back" href="../../../model_result.html#qcelemental.models.AtomicResult">[docs]</a><span class="k">class</span> <span class="nc">AtomicResult</span><span class="p">(</span><span class="n">AtomicInput</span><span class="p">):</span>
 <span class="w">    </span><span class="sa">r</span><span class="sd">&quot;&quot;&quot;Results from a CMS program execution.&quot;&quot;&quot;</span>
 
-    <span class="n">schema_name</span><span class="p">:</span> <span class="n">constr</span><span class="p">(</span><span class="n">strip_whitespace</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span> <span class="n">regex</span><span class="o">=</span><span class="s2">&quot;^(qc_?schema_output)$&quot;</span><span class="p">)</span> <span class="o">=</span> <span class="n">Field</span><span class="p">(</span>  <span class="c1"># type: ignore</span>
+    <span class="n">schema_name</span><span class="p">:</span> <span class="n">constr</span><span class="p">(</span><span class="n">strip_whitespace</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span> <span class="n">regex</span><span class="o">=</span><span class="sa">r</span><span class="s2">&quot;^(qc\_?schema_output)$&quot;</span><span class="p">)</span> <span class="o">=</span> <span class="n">Field</span><span class="p">(</span>  <span class="c1"># type: ignore</span>
         <span class="n">qcschema_output_default</span><span class="p">,</span>
         <span class="n">description</span><span class="o">=</span><span class="p">(</span>
             <span class="sa">f</span><span class="s2">&quot;The QCSchema specification this model conforms to. Explicitly fixed as </span><span class="si">{</span><span class="n">qcschema_output_default</span><span class="si">}</span><span class="s2">.&quot;</span>

_sources/changelog.rst.txt

@@ -20,6 +20,26 @@ Changelog
 .. +++++
 
 
+0.29.0 / 2024-MM-DD (Unreleased)
+--------------------------------
+
+Breaking Changes
+++++++++++++++++
+
+New Features
+++++++++++++
+
+Enhancements
+++++++++++++
+
+Bug Fixes
++++++++++
+
+Misc.
++++++
+- (:pr:`342`) Update some docs settings and requirements for newer tools.
+
+
 0.28.0 / 2024-06-21
 -------------------