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SPARC-X · Nov 19, 2024 · 0bdcd53 · 0bdcd53
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 # Sphinx build info version 1
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-config: da375906fee2dcb7d52af1e55c70aa40
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diff --git a/.doctrees/advanced_socket.doctree b/.doctrees/advanced_socket.doctree
diff --git a/.doctrees/advanced_topics.doctree b/.doctrees/advanced_topics.doctree
diff --git a/.doctrees/api_changes.doctree b/.doctrees/api_changes.doctree
diff --git a/.doctrees/basic_usage.doctree b/.doctrees/basic_usage.doctree
diff --git a/.doctrees/contribute.doctree b/.doctrees/contribute.doctree
diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
diff --git a/.doctrees/examples.doctree b/.doctrees/examples.doctree
diff --git a/.doctrees/index.doctree b/.doctrees/index.doctree
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diff --git a/.doctrees/introduction.doctree b/.doctrees/introduction.doctree
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+  <h1>All modules for which code is available</h1>
+<ul><li><a href="sparc.html">sparc</a></li>
+<ul><li><a href="sparc/api.html">sparc.api</a></li>
+<li><a href="sparc/calculator.html">sparc.calculator</a></li>
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+<li><a href="sparc/docparser.html">sparc.docparser</a></li>
+<li><a href="sparc/download_data.html">sparc.download_data</a></li>
+<li><a href="sparc/io.html">sparc.io</a></li>
+<li><a href="sparc/quicktest.html">sparc.quicktest</a></li>
+<li><a href="sparc/socketio.html">sparc.socketio</a></li>
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+<li><a href="sparc/sparc_parsers/ion.html">sparc.sparc_parsers.ion</a></li>
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+          <li class="breadcrumb-item"><a href="index.html">Module code</a></li>
+      <li class="breadcrumb-item active">sparc</li>
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+
+  <h1>Source code for sparc</h1><div class="highlight"><pre>
+<span></span><span class="sd">&quot;&quot;&quot;Initialization of sparc-x-api</span>
+
+<span class="sd">For submodules like download_data and api, ase / numpy may be ignored,</span>
+<span class="sd">and run using standard python libaries. This may be useful for cases like</span>
+<span class="sd">conda build and CI where not all dependencies are present</span>
+<span class="sd">&quot;&quot;&quot;</span>
+
+
+<span class="k">def</span> <span class="nf">_missing_deps_func</span><span class="p">(</span><span class="o">*</span><span class="n">args</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">):</span>
+    <span class="k">raise</span> <span class="ne">ImportError</span><span class="p">(</span><span class="s2">&quot;Importing fails for ase / numpy!&quot;</span><span class="p">)</span>
+
+
+<div class="viewcode-block" id="SPARCMissingDeps">
+<a class="viewcode-back" href="../api/sparc.html#sparc.SPARCMissingDeps">[docs]</a>
+<span class="k">class</span> <span class="nc">SPARCMissingDeps</span><span class="p">:</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="o">*</span><span class="n">args</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">):</span>
+        <span class="k">raise</span> <span class="ne">ImportError</span><span class="p">(</span>
+            <span class="s2">&quot;Cannot initialize sparc.SPARC because the required dependencies (ase and numpy) are not available.&quot;</span>
+        <span class="p">)</span>
+
+    <span class="k">def</span> <span class="fm">__getattr__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">name</span><span class="p">):</span>
+        <span class="k">raise</span> <span class="ne">ImportError</span><span class="p">(</span>
+            <span class="sa">f</span><span class="s2">&quot;Cannot access &#39;</span><span class="si">{</span><span class="n">name</span><span class="si">}</span><span class="s2">&#39; on sparc.SPARC because the required dependencies (ase and numpy) are not available.&quot;</span>
+        <span class="p">)</span></div>
+
+
+
+<span class="k">try</span><span class="p">:</span>
+    <span class="kn">import</span> <span class="nn">ase</span>
+    <span class="kn">import</span> <span class="nn">numpy</span>
+
+    <span class="n">_import_complete</span> <span class="o">=</span> <span class="kc">True</span>
+<span class="k">except</span> <span class="ne">ImportError</span><span class="p">:</span>
+    <span class="n">_import_complete</span> <span class="o">=</span> <span class="kc">False</span>
+
+<span class="k">if</span> <span class="n">_import_complete</span><span class="p">:</span>
+    <span class="kn">from</span> <span class="nn">packaging</span> <span class="kn">import</span> <span class="n">version</span>
+
+    <span class="kn">from</span> <span class="nn">.calculator</span> <span class="kn">import</span> <span class="n">SPARC</span>
+    <span class="kn">from</span> <span class="nn">.io</span> <span class="kn">import</span> <span class="n">read_sparc</span><span class="p">,</span> <span class="n">register_ase_io_sparc</span><span class="p">,</span> <span class="n">write_sparc</span>
+
+    <span class="c1"># If ase version less than 3.23, use manual register function</span>
+    <span class="c1"># Otherwise use the new entry point</span>
+    <span class="k">if</span> <span class="n">version</span><span class="o">.</span><span class="n">parse</span><span class="p">(</span><span class="n">ase</span><span class="o">.</span><span class="n">__version__</span><span class="p">)</span> <span class="o">&lt;</span> <span class="n">version</span><span class="o">.</span><span class="n">parse</span><span class="p">(</span><span class="s2">&quot;3.23&quot;</span><span class="p">):</span>
+        <span class="n">register_ase_io_sparc</span><span class="p">()</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="c1"># register calculator class &lt;experimental&gt;</span>
+        <span class="kn">from</span> <span class="nn">ase.calculators.calculator</span> <span class="kn">import</span> <span class="n">register_calculator_class</span>
+
+        <span class="n">register_calculator_class</span><span class="p">(</span><span class="s2">&quot;sparc&quot;</span><span class="p">,</span> <span class="n">SPARC</span><span class="p">)</span>
+<span class="k">else</span><span class="p">:</span>
+    <span class="c1"># If importing is not complete, any code trying to directly import</span>
+    <span class="c1"># the following attributes will raise ImportError</span>
+    <span class="n">read_sparc</span> <span class="o">=</span> <span class="n">_missing_deps_func</span>
+    <span class="n">write_sparc</span> <span class="o">=</span> <span class="n">_missing_deps_func</span>
+    <span class="n">SPARC</span> <span class="o">=</span> <span class="n">SPARCMissingDeps</span>
+</pre></div>
+
+           </div>
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