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TheoChem-VU · Feb 6, 2024 · e5c0e72 · e5c0e72
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diff --git a/docs/_build/doctrees/analysis/analysis.doctree b/docs/_build/doctrees/analysis/analysis.doctree
diff --git a/docs/_build/doctrees/analysis/transition_state_analysis.doctree b/docs/_build/doctrees/analysis/transition_state_analysis.doctree
diff --git a/docs/_build/doctrees/analysis/vdd_charge_analysis.doctree b/docs/_build/doctrees/analysis/vdd_charge_analysis.doctree
diff --git a/docs/_build/doctrees/api/modules.doctree b/docs/_build/doctrees/api/modules.doctree
diff --git a/docs/_build/doctrees/api/tcutility.analysis.doctree b/docs/_build/doctrees/api/tcutility.analysis.doctree
diff --git a/docs/_build/doctrees/api/tcutility.analysis.vdd.doctree b/docs/_build/doctrees/api/tcutility.analysis.vdd.doctree
diff --git a/docs/_build/doctrees/api/tcutility.analysis.vibration.doctree b/docs/_build/doctrees/api/tcutility.analysis.vibration.doctree
diff --git a/docs/_build/doctrees/api/tcutility.atom_data_info.doctree b/docs/_build/doctrees/api/tcutility.atom_data_info.doctree
diff --git a/docs/_build/doctrees/api/tcutility.data.atom_data_info.doctree b/docs/_build/doctrees/api/tcutility.data.atom_data_info.doctree
diff --git a/docs/_build/doctrees/api/tcutility.data.doctree b/docs/_build/doctrees/api/tcutility.data.doctree
diff --git a/docs/_build/doctrees/api/tcutility.doctree b/docs/_build/doctrees/api/tcutility.doctree
diff --git a/docs/_build/doctrees/api/tcutility.job.doctree b/docs/_build/doctrees/api/tcutility.job.doctree
diff --git a/docs/_build/doctrees/api/tcutility.job.postscripts.doctree b/docs/_build/doctrees/api/tcutility.job.postscripts.doctree
diff --git a/docs/_build/doctrees/api/tcutility.results.doctree b/docs/_build/doctrees/api/tcutility.results.doctree
diff --git a/docs/_build/doctrees/api/tcutility.typing.doctree b/docs/_build/doctrees/api/tcutility.typing.doctree
diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle
diff --git a/docs/_build/doctrees/examples.doctree b/docs/_build/doctrees/examples.doctree
diff --git a/docs/_build/doctrees/index.doctree b/docs/_build/doctrees/index.doctree
diff --git a/docs/_build/doctrees/tcutility.constants.doctree b/docs/_build/doctrees/tcutility.constants.doctree
diff --git a/docs/_build/doctrees/tcutility.job.doctree b/docs/_build/doctrees/tcutility.job.doctree
diff --git a/docs/_build/doctrees/tcutility.results.doctree b/docs/_build/doctrees/tcutility.results.doctree
diff --git a/docs/_build/html/.buildinfo b/docs/_build/html/.buildinfo
@@ -1,4 +1,4 @@
 # Sphinx build info version 1
 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
-config: 075f420813552990deed1bc8a15959ba
+config: 21976bbf80cd3bf12bc4ea6d5b5a57b5
 tags: 645f666f9bcd5a90fca523b33c5a78b7
diff --git a/docs/_build/html/_modules/index.html b/docs/_build/html/_modules/index.html
@@ -7,7 +7,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>Overview: module code &#8212; TCutility v0.8.5 documentation</title>
+    <title>Overview: module code &#8212; TCutility v0.9.0 documentation</title>
 
 
 
@@ -36,7 +36,7 @@
 <link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=8d27b9dea8ad943066ae" />
   <script src="../_static/vendor/fontawesome/6.5.1/js/all.min.js?digest=8d27b9dea8ad943066ae"></script>
 
-    <script src="../_static/documentation_options.js?v=ebd327a5"></script>
+    <script src="../_static/documentation_options.js?v=c20ff342"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../_static/clipboard.min.js?v=a7894cd8"></script>
@@ -254,6 +254,9 @@ <h1>All modules for which code is available</h1>
 <li><a href="tcutility/analysis/vdd/manager.html">tcutility.analysis.vdd.manager</a></li>
 <li><a href="tcutility/analysis/vibration/ts_vibration.html">tcutility.analysis.vibration.ts_vibration</a></li>
 <li><a href="tcutility/cache.html">tcutility.cache</a></li>
+<li><a href="tcutility/data/atom.html">tcutility.data.atom</a></li>
+<li><a href="tcutility/data/functionals.html">tcutility.data.functionals</a></li>
+<li><a href="tcutility/data/molecules.html">tcutility.data.molecules</a></li>
 <li><a href="tcutility/formula.html">tcutility.formula</a></li>
 <li><a href="tcutility/geometry.html">tcutility.geometry</a></li>
 <li><a href="tcutility/job/adf.html">tcutility.job.adf</a></li>

diff --git a/docs/_build/html/_modules/tcutility.html b/docs/_build/html/_modules/tcutility.html
@@ -7,7 +7,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>tcutility &#8212; TCutility v0.8.5 documentation</title>
+    <title>tcutility &#8212; TCutility v0.9.0 documentation</title>
 
 
 
@@ -36,7 +36,7 @@
 <link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=8d27b9dea8ad943066ae" />
   <script src="../_static/vendor/fontawesome/6.5.1/js/all.min.js?digest=8d27b9dea8ad943066ae"></script>
 
-    <script src="../_static/documentation_options.js?v=ebd327a5"></script>
+    <script src="../_static/documentation_options.js?v=c20ff342"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../_static/clipboard.min.js?v=a7894cd8"></script>
@@ -271,7 +271,7 @@ <h1>Source code for tcutility</h1><div class="highlight"><pre>
 
 
 
-<span class="kn">from</span> <span class="nn">tcutility</span> <span class="kn">import</span> <span class="n">constants</span><span class="p">,</span> <span class="n">formula</span><span class="p">,</span> <span class="n">geometry</span><span class="p">,</span> <span class="n">log</span><span class="p">,</span> <span class="n">molecule</span><span class="p">,</span> <span class="n">results</span><span class="p">,</span> <span class="n">slurm</span><span class="p">,</span> <span class="n">data</span>  <span class="c1"># noqa: F401, E402</span>
+<span class="kn">from</span> <span class="nn">tcutility</span> <span class="kn">import</span> <span class="n">constants</span><span class="p">,</span> <span class="n">formula</span><span class="p">,</span> <span class="n">geometry</span><span class="p">,</span> <span class="n">log</span><span class="p">,</span> <span class="n">molecule</span><span class="p">,</span> <span class="n">results</span><span class="p">,</span> <span class="n">slurm</span><span class="p">,</span> <span class="n">data</span><span class="p">,</span> <span class="n">analysis</span><span class="p">,</span> <span class="n">spell_check</span>  <span class="c1"># noqa: F401, E402</span>
 </pre></div>
 
                 </article>

diff --git a/docs/_build/html/_modules/tcutility/analysis/vdd/charge.html b/docs/_build/html/_modules/tcutility/analysis/vdd/charge.html
@@ -7,7 +7,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>tcutility.analysis.vdd.charge &#8212; TCutility v0.8.5 documentation</title>
+    <title>tcutility.analysis.vdd.charge &#8212; TCutility v0.9.0 documentation</title>
 
 
 
@@ -36,7 +36,7 @@
 <link rel="preload" as="script" href="../../../../_static/scripts/pydata-sphinx-theme.js?digest=8d27b9dea8ad943066ae" />
   <script src="../../../../_static/vendor/fontawesome/6.5.1/js/all.min.js?digest=8d27b9dea8ad943066ae"></script>
 
-    <script src="../../../../_static/documentation_options.js?v=ebd327a5"></script>
+    <script src="../../../../_static/documentation_options.js?v=c20ff342"></script>
     <script src="../../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../../_static/clipboard.min.js?v=a7894cd8"></script>

diff --git a/docs/_build/html/_modules/tcutility/analysis/vdd/manager.html b/docs/_build/html/_modules/tcutility/analysis/vdd/manager.html
@@ -7,7 +7,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>tcutility.analysis.vdd.manager &#8212; TCutility v0.8.5 documentation</title>
+    <title>tcutility.analysis.vdd.manager &#8212; TCutility v0.9.0 documentation</title>
 
 
 
@@ -36,7 +36,7 @@
 <link rel="preload" as="script" href="../../../../_static/scripts/pydata-sphinx-theme.js?digest=8d27b9dea8ad943066ae" />
   <script src="../../../../_static/vendor/fontawesome/6.5.1/js/all.min.js?digest=8d27b9dea8ad943066ae"></script>
 
-    <script src="../../../../_static/documentation_options.js?v=ebd327a5"></script>
+    <script src="../../../../_static/documentation_options.js?v=c20ff342"></script>
     <script src="../../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../../_static/clipboard.min.js?v=a7894cd8"></script>

diff --git a/docs/_build/html/_modules/tcutility/analysis/vibration/ts_vibration.html b/docs/_build/html/_modules/tcutility/analysis/vibration/ts_vibration.html
@@ -7,7 +7,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>tcutility.analysis.vibration.ts_vibration &#8212; TCutility v0.8.5 documentation</title>
+    <title>tcutility.analysis.vibration.ts_vibration &#8212; TCutility v0.9.0 documentation</title>
 
 
 
@@ -36,7 +36,7 @@
 <link rel="preload" as="script" href="../../../../_static/scripts/pydata-sphinx-theme.js?digest=8d27b9dea8ad943066ae" />
   <script src="../../../../_static/vendor/fontawesome/6.5.1/js/all.min.js?digest=8d27b9dea8ad943066ae"></script>
 
-    <script src="../../../../_static/documentation_options.js?v=ebd327a5"></script>
+    <script src="../../../../_static/documentation_options.js?v=c20ff342"></script>
     <script src="../../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../../_static/clipboard.min.js?v=a7894cd8"></script>

diff --git a/docs/_build/html/_modules/tcutility/cache.html b/docs/_build/html/_modules/tcutility/cache.html
@@ -7,7 +7,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>tcutility.cache &#8212; TCutility v0.8.5 documentation</title>
+    <title>tcutility.cache &#8212; TCutility v0.9.0 documentation</title>
 
 
 
@@ -36,7 +36,7 @@
 <link rel="preload" as="script" href="../../_static/scripts/pydata-sphinx-theme.js?digest=8d27b9dea8ad943066ae" />
   <script src="../../_static/vendor/fontawesome/6.5.1/js/all.min.js?digest=8d27b9dea8ad943066ae"></script>
 
-    <script src="../../_static/documentation_options.js?v=ebd327a5"></script>
+    <script src="../../_static/documentation_options.js?v=c20ff342"></script>
     <script src="../../_static/doctools.js?v=888ff710"></script>
     <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../_static/clipboard.min.js?v=a7894cd8"></script>