From 5c302927dc606c66538f4f5c1f1e28b2fc9c94d4 Mon Sep 17 00:00:00 2001
From: YHordijk <YHordijk@users.noreply.github.com>
Date: Tue, 6 Feb 2024 14:21:02 +0000
Subject: [PATCH] Documentation build

---
 .../api/tcutility.data.atom_data_info.doctree | Bin 6743 -> 6298 bytes
 .../doctrees/api/tcutility.data.doctree       | Bin 48250 -> 47100 bytes
 docs/_build/doctrees/environment.pickle       | Bin 1866827 -> 1864752 bytes
 .../html/_modules/tcutility/data/atom.html    |   2 +-
 .../html/_sources/api/tcutility.data.rst.txt  |   8 --
 docs/_build/html/api/modules.html             |   8 +-
 docs/_build/html/api/tcutility.analysis.html  |   7 +-
 .../html/api/tcutility.analysis.vdd.html      |   7 +-
 .../api/tcutility.analysis.vibration.html     |   7 +-
 .../api/tcutility.data.atom_data_info.html    |  70 ++----------------
 docs/_build/html/api/tcutility.data.html      |  25 ++-----
 docs/_build/html/api/tcutility.html           |  14 +---
 docs/_build/html/api/tcutility.job.html       |  13 ++--
 .../html/api/tcutility.job.postscripts.html   |   7 +-
 docs/_build/html/api/tcutility.results.html   |   7 +-
 docs/_build/html/api/tcutility.typing.html    |   7 +-
 docs/_build/html/genindex.html                |   9 ---
 docs/_build/html/objects.inv                  | Bin 2619 -> 2608 bytes
 docs/_build/html/py-modindex.html             |   5 --
 docs/_build/html/searchindex.js               |   2 +-
 docs/api/tcutility.data.rst                   |   8 --
 21 files changed, 34 insertions(+), 172 deletions(-)

diff --git a/docs/_build/doctrees/api/tcutility.data.atom_data_info.doctree b/docs/_build/doctrees/api/tcutility.data.atom_data_info.doctree
index 54d4925570af455b2a79c42e1cb1bf0aabfb6727..060da1154988539abb83d453d4088d39285f616c 100644
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diff --git a/docs/_build/html/_modules/tcutility/data/atom.html b/docs/_build/html/_modules/tcutility/data/atom.html
index 8f3d9857..06d2b355 100644
--- a/docs/_build/html/_modules/tcutility/data/atom.html
+++ b/docs/_build/html/_modules/tcutility/data/atom.html
@@ -259,7 +259,7 @@ <h1>Source code for tcutility.data.atom</h1><div class="highlight"><pre>
 
 
 <span class="c1"># read data</span>
-<span class="n">data_dir</span> <span class="o">=</span> <span class="n">pl</span><span class="o">.</span><span class="n">Path</span><span class="p">(</span><span class="vm">__file__</span><span class="p">)</span><span class="o">.</span><span class="n">parents</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">/</span> <span class="s2">&quot;atom_data_info&quot;</span>
+<span class="n">data_dir</span> <span class="o">=</span> <span class="n">pl</span><span class="o">.</span><span class="n">Path</span><span class="p">(</span><span class="vm">__file__</span><span class="p">)</span><span class="o">.</span><span class="n">parents</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">/</span> <span class="s2">&quot;_atom_data_info&quot;</span>
 
 <span class="k">with</span> <span class="nb">open</span><span class="p">(</span><span class="n">data_dir</span> <span class="o">/</span> <span class="s2">&quot;name.txt&quot;</span><span class="p">)</span> <span class="k">as</span> <span class="n">data</span><span class="p">:</span>
     <span class="n">lines</span> <span class="o">=</span> <span class="n">data</span><span class="o">.</span><span class="n">readlines</span><span class="p">()</span>
diff --git a/docs/_build/html/_sources/api/tcutility.data.rst.txt b/docs/_build/html/_sources/api/tcutility.data.rst.txt
index 44b0121c..3fb5b4e8 100644
--- a/docs/_build/html/_sources/api/tcutility.data.rst.txt
+++ b/docs/_build/html/_sources/api/tcutility.data.rst.txt
@@ -1,14 +1,6 @@
 tcutility.data package
 ======================
 
-Subpackages
------------
-
-.. toctree::
-   :maxdepth: 4
-
-   tcutility.data.atom_data_info
-
 Submodules
 ----------
 
diff --git a/docs/_build/html/api/modules.html b/docs/_build/html/api/modules.html
index 33727b6c..5abcebaf 100644
--- a/docs/_build/html/api/modules.html
+++ b/docs/_build/html/api/modules.html
@@ -216,11 +216,8 @@
 <li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vibration.html">tcutility.analysis.vibration package</a></li>
 </ul>
 </li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul>
+<li class="toctree-l2"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a></li>
+<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.job.postscripts.html">tcutility.job.postscripts package</a></li>
 </ul>
 </li>
@@ -294,7 +291,6 @@ <h1>tcutility<a class="headerlink" href="#tcutility" title="Link to this heading
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><ul>
-<li class="toctree-l4"><a class="reference internal" href="tcutility.data.html#subpackages">Subpackages</a></li>
 <li class="toctree-l4"><a class="reference internal" href="tcutility.data.html#submodules">Submodules</a></li>
 <li class="toctree-l4"><a class="reference internal" href="tcutility.data.html#module-tcutility.data.atom">tcutility.data.atom module</a></li>
 <li class="toctree-l4"><a class="reference internal" href="tcutility.data.html#module-tcutility.data.basis_sets">tcutility.data.basis_sets module</a></li>
diff --git a/docs/_build/html/api/tcutility.analysis.html b/docs/_build/html/api/tcutility.analysis.html
index e537717d..5e30359e 100644
--- a/docs/_build/html/api/tcutility.analysis.html
+++ b/docs/_build/html/api/tcutility.analysis.html
@@ -216,11 +216,8 @@
 <li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vibration.html">tcutility.analysis.vibration package</a></li>
 </ul>
 </li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul>
+<li class="toctree-l2"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a></li>
+<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.job.postscripts.html">tcutility.job.postscripts package</a></li>
 </ul>
 </li>
diff --git a/docs/_build/html/api/tcutility.analysis.vdd.html b/docs/_build/html/api/tcutility.analysis.vdd.html
index ad3f0d12..09efbd19 100644
--- a/docs/_build/html/api/tcutility.analysis.vdd.html
+++ b/docs/_build/html/api/tcutility.analysis.vdd.html
@@ -216,11 +216,8 @@
 <li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vibration.html">tcutility.analysis.vibration package</a></li>
 </ul>
 </li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul>
+<li class="toctree-l2"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a></li>
+<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.job.postscripts.html">tcutility.job.postscripts package</a></li>
 </ul>
 </li>
diff --git a/docs/_build/html/api/tcutility.analysis.vibration.html b/docs/_build/html/api/tcutility.analysis.vibration.html
index fb1f8c2a..13f0a61e 100644
--- a/docs/_build/html/api/tcutility.analysis.vibration.html
+++ b/docs/_build/html/api/tcutility.analysis.vibration.html
@@ -216,11 +216,8 @@
 <li class="toctree-l3 current active"><a class="current reference internal" href="#">tcutility.analysis.vibration package</a></li>
 </ul>
 </li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul>
+<li class="toctree-l2"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a></li>
+<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.job.postscripts.html">tcutility.job.postscripts package</a></li>
 </ul>
 </li>
diff --git a/docs/_build/html/api/tcutility.data.atom_data_info.html b/docs/_build/html/api/tcutility.data.atom_data_info.html
index 4ffbfb8d..b769f69f 100644
--- a/docs/_build/html/api/tcutility.data.atom_data_info.html
+++ b/docs/_build/html/api/tcutility.data.atom_data_info.html
@@ -47,8 +47,6 @@
     <link rel="icon" href="https://avatars.githubusercontent.com/u/119413491"/>
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
-    <link rel="next" title="tcutility.job package" href="tcutility.job.html" />
-    <link rel="prev" title="tcutility.data package" href="tcutility.data.html" />
   <meta name="viewport" content="width=device-width, initial-scale=1"/>
   <meta name="docsearch:language" content="en"/>
   </head>
@@ -186,7 +184,9 @@
       
       
       
-      <div class="bd-sidebar-primary bd-sidebar">
+        
+      
+      <div class="bd-sidebar-primary bd-sidebar hide-on-wide">
         
 
   
@@ -204,35 +204,6 @@
     
   </div>
   
-    <div class="sidebar-primary-items__start sidebar-primary__section">
-        <div class="sidebar-primary-item">
-<nav class="bd-docs-nav bd-links"
-     aria-label="Section Navigation">
-  <p class="bd-links__title" role="heading" aria-level="1">Section Navigation</p>
-  <div class="bd-toc-item navbar-nav"><ul class="current nav bd-sidenav">
-<li class="toctree-l1 current active has-children"><a class="reference internal" href="tcutility.html">tcutility package</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-1"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.analysis.html">tcutility.analysis package</a><input class="toctree-checkbox" id="toctree-checkbox-2" name="toctree-checkbox-2" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-2"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vdd.html">tcutility.analysis.vdd package</a></li>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vibration.html">tcutility.analysis.vibration package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 current active has-children"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
-<li class="toctree-l3 current active"><a class="current reference internal" href="#">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.job.postscripts.html">tcutility.job.postscripts package</a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="tcutility.results.html">tcutility.results package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="tcutility.typing.html">tcutility.typing package</a></li>
-</ul>
-</li>
-</ul>
-</div>
-</nav></div>
-    </div>
-  
   
   <div class="sidebar-primary-items__end sidebar-primary__section">
   </div>
@@ -257,8 +228,6 @@
 
 
 
-
-
 <nav aria-label="Breadcrumb">
   <ul class="bd-breadcrumbs">
     
@@ -267,15 +236,6 @@
         <i class="fa-solid fa-home"></i>
       </a>
     </li>
-    
-    <li class="breadcrumb-item"><a href="modules.html" class="nav-link">tcutility</a></li>
-    
-    
-    <li class="breadcrumb-item"><i class="fa-solid fa-ellipsis"></i></li>
-    
-    
-    <li class="breadcrumb-item"><a href="tcutility.data.html" class="nav-link">tcutility.data package</a></li>
-    
     <li class="breadcrumb-item active" aria-current="page">tcutility.da...</li>
   </ul>
 </nav>
@@ -295,8 +255,8 @@
                   
   <section id="tcutility-data-atom-data-info-package">
 <h1>tcutility.data.atom_data_info package<a class="headerlink" href="#tcutility-data-atom-data-info-package" title="Link to this heading">#</a></h1>
-<section id="module-tcutility.data.atom_data_info">
-<span id="module-contents"></span><h2>Module contents<a class="headerlink" href="#module-tcutility.data.atom_data_info" title="Link to this heading">#</a></h2>
+<section id="module-contents">
+<h2>Module contents<a class="headerlink" href="#module-contents" title="Link to this heading">#</a></h2>
 </section>
 </section>
 
@@ -310,24 +270,6 @@ <h1>tcutility.data.atom_data_info package<a class="headerlink" href="#tcutility-
                 <footer class="prev-next-footer">
                   
 <div class="prev-next-area">
-    <a class="left-prev"
-       href="tcutility.data.html"
-       title="previous page">
-      <i class="fa-solid fa-angle-left"></i>
-      <div class="prev-next-info">
-        <p class="prev-next-subtitle">previous</p>
-        <p class="prev-next-title">tcutility.data package</p>
-      </div>
-    </a>
-    <a class="right-next"
-       href="tcutility.job.html"
-       title="next page">
-      <div class="prev-next-info">
-        <p class="prev-next-subtitle">next</p>
-        <p class="prev-next-title">tcutility.job package</p>
-      </div>
-      <i class="fa-solid fa-angle-right"></i>
-    </a>
 </div>
                 </footer>
               
@@ -346,7 +288,7 @@ <h1>tcutility.data.atom_data_info package<a class="headerlink" href="#tcutility-
   </div>
   <nav class="bd-toc-nav page-toc" aria-labelledby="pst-page-navigation-heading-2">
     <ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#module-tcutility.data.atom_data_info">Module contents</a></li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#module-contents">Module contents</a></li>
 </ul>
   </nav></div>
 
diff --git a/docs/_build/html/api/tcutility.data.html b/docs/_build/html/api/tcutility.data.html
index 7b1bdcc3..b87b5b13 100644
--- a/docs/_build/html/api/tcutility.data.html
+++ b/docs/_build/html/api/tcutility.data.html
@@ -47,7 +47,7 @@
     <link rel="icon" href="https://avatars.githubusercontent.com/u/119413491"/>
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
-    <link rel="next" title="tcutility.data.atom_data_info package" href="tcutility.data.atom_data_info.html" />
+    <link rel="next" title="tcutility.job package" href="tcutility.job.html" />
     <link rel="prev" title="tcutility.analysis.vibration package" href="tcutility.analysis.vibration.html" />
   <meta name="viewport" content="width=device-width, initial-scale=1"/>
   <meta name="docsearch:language" content="en"/>
@@ -216,11 +216,8 @@
 <li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vibration.html">tcutility.analysis.vibration package</a></li>
 </ul>
 </li>
-<li class="toctree-l2 current active has-children"><a class="current reference internal" href="#">tcutility.data package</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul>
+<li class="toctree-l2 current active"><a class="current reference internal" href="#">tcutility.data package</a></li>
+<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.job.postscripts.html">tcutility.job.postscripts package</a></li>
 </ul>
 </li>
@@ -290,17 +287,6 @@
                   
   <section id="tcutility-data-package">
 <h1>tcutility.data package<a class="headerlink" href="#tcutility-data-package" title="Link to this heading">#</a></h1>
-<section id="subpackages">
-<h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this heading">#</a></h2>
-<div class="toctree-wrapper compound">
-<ul>
-<li class="toctree-l1"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="tcutility.data.atom_data_info.html#module-tcutility.data.atom_data_info">Module contents</a></li>
-</ul>
-</li>
-</ul>
-</div>
-</section>
 <section id="submodules">
 <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading">#</a></h2>
 </section>
@@ -470,11 +456,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
       </div>
     </a>
     <a class="right-next"
-       href="tcutility.data.atom_data_info.html"
+       href="tcutility.job.html"
        title="next page">
       <div class="prev-next-info">
         <p class="prev-next-subtitle">next</p>
-        <p class="prev-next-title">tcutility.data.atom_data_info package</p>
+        <p class="prev-next-title">tcutility.job package</p>
       </div>
       <i class="fa-solid fa-angle-right"></i>
     </a>
@@ -496,7 +482,6 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
   </div>
   <nav class="bd-toc-nav page-toc" aria-labelledby="pst-page-navigation-heading-2">
     <ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#subpackages">Subpackages</a></li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#submodules">Submodules</a></li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#module-tcutility.data.atom">tcutility.data.atom module</a><ul class="nav section-nav flex-column">
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#tcutility.data.atom.parse_element"><code class="docutils literal notranslate"><span class="pre">parse_element()</span></code></a></li>
diff --git a/docs/_build/html/api/tcutility.html b/docs/_build/html/api/tcutility.html
index 2c12952d..40669bce 100644
--- a/docs/_build/html/api/tcutility.html
+++ b/docs/_build/html/api/tcutility.html
@@ -217,11 +217,8 @@
 <li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vibration.html">tcutility.analysis.vibration package</a></li>
 </ul>
 </li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul>
+<li class="toctree-l2"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a></li>
+<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.job.postscripts.html">tcutility.job.postscripts package</a></li>
 </ul>
 </li>
@@ -313,13 +310,6 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="tcutility.data.html#subpackages">Subpackages</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a><ul>
-<li class="toctree-l4"><a class="reference internal" href="tcutility.data.atom_data_info.html#module-tcutility.data.atom_data_info">Module contents</a></li>
-</ul>
-</li>
-</ul>
-</li>
 <li class="toctree-l2"><a class="reference internal" href="tcutility.data.html#submodules">Submodules</a></li>
 <li class="toctree-l2"><a class="reference internal" href="tcutility.data.html#module-tcutility.data.atom">tcutility.data.atom module</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.data.html#tcutility.data.atom.parse_element"><code class="docutils literal notranslate"><span class="pre">parse_element()</span></code></a></li>
diff --git a/docs/_build/html/api/tcutility.job.html b/docs/_build/html/api/tcutility.job.html
index d0fd76fa..2524e698 100644
--- a/docs/_build/html/api/tcutility.job.html
+++ b/docs/_build/html/api/tcutility.job.html
@@ -48,7 +48,7 @@
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
     <link rel="next" title="tcutility.job.postscripts package" href="tcutility.job.postscripts.html" />
-    <link rel="prev" title="tcutility.data.atom_data_info package" href="tcutility.data.atom_data_info.html" />
+    <link rel="prev" title="tcutility.data package" href="tcutility.data.html" />
   <meta name="viewport" content="width=device-width, initial-scale=1"/>
   <meta name="docsearch:language" content="en"/>
   </head>
@@ -216,11 +216,8 @@
 <li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vibration.html">tcutility.analysis.vibration package</a></li>
 </ul>
 </li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 current active has-children"><a class="current reference internal" href="#">tcutility.job package</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul>
+<li class="toctree-l2"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a></li>
+<li class="toctree-l2 current active has-children"><a class="current reference internal" href="#">tcutility.job package</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
 <li class="toctree-l3"><a class="reference internal" href="tcutility.job.postscripts.html">tcutility.job.postscripts package</a></li>
 </ul>
 </li>
@@ -980,12 +977,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
                   
 <div class="prev-next-area">
     <a class="left-prev"
-       href="tcutility.data.atom_data_info.html"
+       href="tcutility.data.html"
        title="previous page">
       <i class="fa-solid fa-angle-left"></i>
       <div class="prev-next-info">
         <p class="prev-next-subtitle">previous</p>
-        <p class="prev-next-title">tcutility.data.atom_data_info package</p>
+        <p class="prev-next-title">tcutility.data package</p>
       </div>
     </a>
     <a class="right-next"
diff --git a/docs/_build/html/api/tcutility.job.postscripts.html b/docs/_build/html/api/tcutility.job.postscripts.html
index 818a8777..c6e05af6 100644
--- a/docs/_build/html/api/tcutility.job.postscripts.html
+++ b/docs/_build/html/api/tcutility.job.postscripts.html
@@ -216,11 +216,8 @@
 <li class="toctree-l3"><a class="reference internal" href="tcutility.analysis.vibration.html">tcutility.analysis.vibration package</a></li>
 </ul>
 </li>
-<li class="toctree-l2 has-children"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a><input class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul>
-<li class="toctree-l3"><a class="reference internal" href="tcutility.data.atom_data_info.html">tcutility.data.atom_data_info package</a></li>
-</ul>
-</li>
-<li class="toctree-l2 current active has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-4" name="toctree-checkbox-4" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-4"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
+<li class="toctree-l2"><a class="reference internal" href="tcutility.data.html">tcutility.data package</a></li>
+<li class="toctree-l2 current active has-children"><a class="reference internal" href="tcutility.job.html">tcutility.job package</a><input checked="" class="toctree-checkbox" id="toctree-checkbox-3" name="toctree-checkbox-3" type="checkbox"/><label class="toctree-toggle" for="toctree-checkbox-3"><i class="fa-solid fa-chevron-down"></i></label><ul class="current">
 <li class="toctree-l3 current active"><a class="current reference internal" href="#">tcutility.job.postscripts package</a></li>
 </ul>
 </li>
diff --git a/docs/_build/html/api/tcutility.results.html b/docs/_build/html/api/tcutility.results.html
index d2f38b9c..01724766 100644
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index 9ea6c544..b5dd64d4 100644
--- a/docs/_build/html/api/tcutility.typing.html
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diff --git a/docs/_build/html/genindex.html b/docs/_build/html/genindex.html
index 719ef83e..10e1ecc8 100644
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diff --git a/docs/_build/html/py-modindex.html b/docs/_build/html/py-modindex.html
index 8a44dafc..df03f7c4 100644
--- a/docs/_build/html/py-modindex.html
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[11, "module-tcutility.job.orca"], [12, "module-tcutility.job.postscripts"], [12, "module-tcutility.job.postscripts.clean_workdir"], [12, "module-tcutility.job.postscripts.split_crest_xyz"], [12, "module-tcutility.job.postscripts.write_converged_geoms"], [13, "module-tcutility.results"], [13, "module-tcutility.results.adf"], [13, "module-tcutility.results.ams"], [13, "module-tcutility.results.cache"], [13, "module-tcutility.results.dftb"], [13, "module-tcutility.results.orca"], [13, "module-tcutility.results.result"], [14, "module-tcutility.typing"], [14, "module-tcutility.typing.arrays"]], "molecule() (in module tcutility.formula)": [[4, "tcutility.formula.molecule"]], "naive_recursive() (in module tcutility.spell_check)": [[4, "tcutility.spell_check.naive_recursive"]], "parse_molecule() (in module tcutility.formula)": [[4, "tcutility.formula.parse_molecule"]], "parse_str() (in module tcutility.molecule)": [[4, "tcutility.molecule.parse_str"]], "question (emojis attribute)": [[4, "tcutility.log.Emojis.question"]], "random_points_in_anular_sphere() (in module tcutility.geometry)": [[4, "tcutility.geometry.random_points_in_anular_sphere"]], "random_points_on_sphere() (in module tcutility.geometry)": [[4, "tcutility.geometry.random_points_on_sphere"]], "rarrow (emojis attribute)": [[4, "tcutility.log.Emojis.rarrow"]], "receive (emojis attribute)": [[4, "tcutility.log.Emojis.receive"]], "rlarrow (emojis attribute)": [[4, "tcutility.log.Emojis.rlarrow"]], "rotate() (transform method)": [[4, "tcutility.geometry.Transform.rotate"]], "rotate() (in module tcutility.geometry)": [[4, "tcutility.geometry.rotate"]], "save() (in module tcutility.molecule)": [[4, "tcutility.molecule.save"]], "sbatch() (in module tcutility.slurm)": [[4, "tcutility.slurm.sbatch"]], "scale() (transform method)": [[4, "tcutility.geometry.Transform.scale"]], "send (emojis attribute)": [[4, "tcutility.log.Emojis.send"]], "sleep (emojis attribute)": [[4, "tcutility.log.Emojis.sleep"]], "squeeze_list() (in module tcutility)": [[4, "tcutility.squeeze_list"]], "squeue() (in module tcutility.slurm)": [[4, "tcutility.slurm.squeue"]], "table() (in module tcutility.log)": [[4, "tcutility.log.table"]], "tcutility": [[4, "module-tcutility"]], "tcutility.cache": [[4, "module-tcutility.cache"]], "tcutility.constants": [[4, "module-tcutility.constants"]], "tcutility.formula": [[4, "module-tcutility.formula"]], "tcutility.geometry": [[4, "module-tcutility.geometry"]], "tcutility.log": [[4, "module-tcutility.log"]], "tcutility.molecule": [[4, "module-tcutility.molecule"]], "tcutility.report": [[4, "module-tcutility.report"]], "tcutility.slurm": [[4, "module-tcutility.slurm"]], "tcutility.spell_check": [[4, "module-tcutility.spell_check"]], "time_stamp() (in module tcutility.log)": [[4, "tcutility.log.time_stamp"]], "timed_cache() (in module tcutility.cache)": [[4, "tcutility.cache.timed_cache"]], "translate() (transform method)": [[4, "tcutility.geometry.Transform.translate"]], "vector_align_rotmat() (in module tcutility.geometry)": [[4, "tcutility.geometry.vector_align_rotmat"]], "wagner_fischer() (in module tcutility.spell_check)": [[4, "tcutility.spell_check.wagner_fischer"]], "wait (emojis attribute)": [[4, "tcutility.log.Emojis.wait"]], "wait_for_job() (in module tcutility.slurm)": [[4, "tcutility.slurm.wait_for_job"]], "warn() (in module tcutility.log)": [[4, "tcutility.log.warn"]], "warning (emojis attribute)": [[4, "tcutility.log.Emojis.warning"]], "workdir_info() (in module tcutility.slurm)": [[4, "tcutility.slurm.workdir_info"]], "tcutility.analysis": [[5, "module-tcutility.analysis"]], "vddcharge (class in tcutility.analysis.vdd.charge)": [[6, "tcutility.analysis.vdd.charge.VDDCharge"]], "vddchargemanager (class in tcutility.analysis.vdd.manager)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager"]], "atom_index (vddcharge attribute)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.atom_index"]], "atom_symbol (vddcharge attribute)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.atom_symbol"]], "calc_dir (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.calc_dir"]], "change_unit() (vddcharge method)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.change_unit"]], "change_unit() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.change_unit"]], "change_unit_decorator() (in module tcutility.analysis.vdd.manager)": [[6, "tcutility.analysis.vdd.manager.change_unit_decorator"]], "charge (vddcharge attribute)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.charge"]], "charge_is_conserved() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.charge_is_conserved"]], "create_vdd_charge_manager() (in module tcutility.analysis.vdd.manager)": [[6, "tcutility.analysis.vdd.manager.create_vdd_charge_manager"]], "frag_index (vddcharge attribute)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.frag_index"]], "get_summed_vdd_charges() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_summed_vdd_charges"]], "get_summed_vdd_charges_dataframe() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_summed_vdd_charges_dataframe"]], "get_summed_vdd_charges_table() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_summed_vdd_charges_table"]], "get_vdd_charges() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_vdd_charges"]], "get_vdd_charges_dataframe() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_vdd_charges_dataframe"]], "get_vdd_charges_table() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_vdd_charges_table"]], "irreps (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.irreps"]], "is_fragment_calculation (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.is_fragment_calculation"]], "mol_charge (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.mol_charge"]], "name (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.name"]], "plot_vdd_charges_per_atom() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.plot_vdd_charges_per_atom"]], "tcutility.analysis.vdd": [[6, "module-tcutility.analysis.vdd"]], "tcutility.analysis.vdd.charge": [[6, "module-tcutility.analysis.vdd.charge"]], "tcutility.analysis.vdd.manager": [[6, "module-tcutility.analysis.vdd.manager"]], "unit (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.unit"]], "vdd_charges (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.vdd_charges"]], "write_to_excel() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.write_to_excel"]], "write_to_txt() (vddchargemanager static method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.write_to_txt"]], "avg_relative_bond_length_delta() (in module tcutility.analysis.vibration.ts_vibration)": [[7, "tcutility.analysis.vibration.ts_vibration.avg_relative_bond_length_delta"]], "determine_ts_reactioncoordinate() (in module tcutility.analysis.vibration.ts_vibration)": [[7, "tcutility.analysis.vibration.ts_vibration.determine_ts_reactioncoordinate"]], "tcutility.analysis.vibration": [[7, "module-tcutility.analysis.vibration"]], "tcutility.analysis.vibration.ts_vibration": [[7, "module-tcutility.analysis.vibration.ts_vibration"]], "validate_transitionstate() (in module tcutility.analysis.vibration.ts_vibration)": [[7, "tcutility.analysis.vibration.ts_vibration.validate_transitionstate"]], "color() (in module tcutility.data.atom)": [[9, "tcutility.data.atom.color"]], "functional_name_from_path_safe_name() (in module tcutility.data.functionals)": [[9, "tcutility.data.functionals.functional_name_from_path_safe_name"]], "get() (in module tcutility.data.functionals)": [[9, "tcutility.data.functionals.get"]], "get() (in module tcutility.data.molecules)": [[9, "tcutility.data.molecules.get"]], "get_available_functionals() (in module tcutility.data.functionals)": [[9, "tcutility.data.functionals.get_available_functionals"]], "get_molecules() (in module tcutility.data.molecules)": [[9, "tcutility.data.molecules.get_molecules"]], "parse_element() (in module tcutility.data.atom)": [[9, "tcutility.data.atom.parse_element"]], "radius() (in module tcutility.data.atom)": [[9, "tcutility.data.atom.radius"]], "tcutility.data": [[9, "module-tcutility.data"]], "tcutility.data.atom": [[9, "module-tcutility.data.atom"]], "tcutility.data.basis_sets": [[9, "module-tcutility.data.basis_sets"]], "tcutility.data.cosmo": [[9, "module-tcutility.data.cosmo"]], "tcutility.data.functionals": [[9, "module-tcutility.data.functionals"]], "tcutility.data.molecules": [[9, "module-tcutility.data.molecules"]], "tcutility.data.atom_data_info": [[10, "module-tcutility.data.atom_data_info"]], "adffragmentjob (class in tcutility.job.adf)": [[11, "tcutility.job.adf.ADFFragmentJob"]], "adfjob (class in tcutility.job.adf)": [[11, "tcutility.job.adf.ADFJob"]], "amsjob (class in tcutility.job.ams)": [[11, "tcutility.job.ams.AMSJob"]], "crestjob (class in tcutility.job.crest)": [[11, "tcutility.job.crest.CRESTJob"]], "dftbjob (class in tcutility.job.dftb)": [[11, "tcutility.job.dftb.DFTBJob"]], "irc() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.IRC"]], "job (class in tcutility.job.generic)": [[11, "tcutility.job.generic.Job"]], "nmrjob (class in tcutility.job.nmr)": [[11, "tcutility.job.nmr.NMRJob"]], "orcajob (class in tcutility.job.orca)": [[11, "tcutility.job.orca.ORCAJob"]], "qcgjob (class in tcutility.job.crest)": [[11, "tcutility.job.crest.QCGJob"]], "scf_convergence() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.SCF_convergence"]], "add_fragment() (adffragmentjob method)": [[11, "tcutility.job.adf.ADFFragmentJob.add_fragment"]], "add_nics_point() (nmrjob method)": [[11, "tcutility.job.nmr.NMRJob.add_nics_point"]], "add_postamble() (job method)": [[11, "tcutility.job.generic.Job.add_postamble"]], "add_postscript() (job method)": [[11, "tcutility.job.generic.Job.add_postscript"]], "add_preamble() (job method)": [[11, "tcutility.job.generic.Job.add_preamble"]], "alpb() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.alpb"]], "basis_set() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.basis_set"]], "best_conformer_path (crestjob property)": [[11, "tcutility.job.crest.CRESTJob.best_conformer_path"]], "best_ensemble_path (qcgjob property)": [[11, "tcutility.job.crest.QCGJob.best_ensemble_path"]], "can_skip() (job method)": [[11, "tcutility.job.generic.Job.can_skip"]], "charge() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.charge"]], "charge() (crestjob method)": 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"tcutility.job.orca.ORCAJob.get_memory_usage"]], "get_rotamer_xyz() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.get_rotamer_xyz"]], "inputfile_path (job property)": [[11, "tcutility.job.generic.Job.inputfile_path"]], "kspace() (dftbjob method)": [[11, "tcutility.job.dftb.DFTBJob.kspace"]], "md_length() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.md_length"]], "md_temperature() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.md_temperature"]], "model() (dftbjob method)": [[11, "tcutility.job.dftb.DFTBJob.model"]], "molecule() (job method)": [[11, "tcutility.job.generic.Job.molecule"]], "multiplicity() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.multiplicity"]], "multiplicity() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.multiplicity"]], "multiplicity() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.multiplicity"]], "nofix() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.nofix"]], "nsolv() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.nsolv"]], "optimization() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.optimization"]], "optimization() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.optimization"]], "output_mol_path (amsjob property)": [[11, "tcutility.job.ams.AMSJob.output_mol_path"]], "output_mol_path (job property)": [[11, "tcutility.job.generic.Job.output_mol_path"]], "quality() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.quality"]], "relativity() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.relativity"]], "rotamer_directory (crestjob property)": [[11, "tcutility.job.crest.CRESTJob.rotamer_directory"]], "run() (adffragmentjob method)": [[11, "tcutility.job.adf.ADFFragmentJob.run"]], "run() (job method)": [[11, "tcutility.job.generic.Job.run"]], "runfile_path (job property)": [[11, "tcutility.job.generic.Job.runfile_path"]], "sbatch() (job method)": [[11, "tcutility.job.generic.Job.sbatch"]], "single_point() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.single_point"]], "single_point() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.single_point"]], "solvent() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.solvent"]], "solvent() (dftbjob method)": [[11, "tcutility.job.dftb.DFTBJob.solvent"]], "solvent() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.solvent"]], "spin_polarization() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.spin_polarization"]], "spin_polarization() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.spin_polarization"]], "spin_polarization() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.spin_polarization"]], "tcutility.job": [[11, "module-tcutility.job"]], "tcutility.job.adf": [[11, "module-tcutility.job.adf"]], "tcutility.job.ams": [[11, "module-tcutility.job.ams"]], "tcutility.job.crest": [[11, "module-tcutility.job.crest"]], "tcutility.job.dftb": [[11, "module-tcutility.job.dftb"]], "tcutility.job.generic": [[11, "module-tcutility.job.generic"]], "tcutility.job.nmr": [[11, "module-tcutility.job.nmr"]], "tcutility.job.orca": [[11, "module-tcutility.job.orca"]], "transition_state() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.transition_state"]], "transition_state() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.transition_state"]], "unrestricted() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.unrestricted"]], "vibrations() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.vibrations"]], "vibrations() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.vibrations"]], "workdir (job property)": [[11, "tcutility.job.generic.Job.workdir"]], "tcutility.job.postscripts": [[12, "module-tcutility.job.postscripts"]], "tcutility.job.postscripts.clean_workdir": [[12, "module-tcutility.job.postscripts.clean_workdir"]], "tcutility.job.postscripts.split_crest_xyz": [[12, "module-tcutility.job.postscripts.split_crest_xyz"]], "tcutility.job.postscripts.write_converged_geoms": [[12, "module-tcutility.job.postscripts.write_converged_geoms"]], "result (class in tcutility.results.result)": [[13, "tcutility.results.result.Result"]], "trackkfreader (class in tcutility.results.cache)": [[13, "tcutility.results.cache.TrackKFReader"]], "as_plams_settings() (result method)": [[13, "tcutility.results.result.Result.as_plams_settings"]], "get() (in module tcutility.results.cache)": [[13, "tcutility.results.cache.get"]], "get_ams_info() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_ams_info"]], "get_ams_input() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_ams_input"]], "get_ams_version() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_ams_version"]], "get_calc_files() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_calc_files"]], "get_calc_files() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_calc_files"]], "get_calc_settings() (in module tcutility.results.adf)": 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\ No newline at end of file
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"tcutility.log.Emojis.good"]], "guess_fragments() (in module tcutility.molecule)": [[4, "tcutility.molecule.guess_fragments"]], "has_slurm() (in module tcutility.slurm)": [[4, "tcutility.slurm.has_slurm"]], "info (emojis attribute)": [[4, "tcutility.log.Emojis.info"]], "info() (in module tcutility.log)": [[4, "tcutility.log.info"]], "larrow (emojis attribute)": [[4, "tcutility.log.Emojis.larrow"]], "load() (in module tcutility.molecule)": [[4, "tcutility.molecule.load"]], "loadbar() (in module tcutility.log)": [[4, "tcutility.log.loadbar"]], "log() (in module tcutility.log)": [[4, "tcutility.log.log"]], "lrarrow (emojis attribute)": [[4, "tcutility.log.Emojis.lrarrow"]], "make_suggestion() (in module tcutility.spell_check)": [[4, "tcutility.spell_check.make_suggestion"]], "module": [[4, "module-tcutility"], [4, "module-tcutility.cache"], [4, "module-tcutility.constants"], [4, "module-tcutility.formula"], [4, "module-tcutility.geometry"], [4, "module-tcutility.log"], [4, "module-tcutility.molecule"], [4, "module-tcutility.report"], [4, "module-tcutility.slurm"], [4, "module-tcutility.spell_check"], [5, "module-tcutility.analysis"], [6, "module-tcutility.analysis.vdd"], [6, "module-tcutility.analysis.vdd.charge"], [6, "module-tcutility.analysis.vdd.manager"], [7, "module-tcutility.analysis.vibration"], [7, "module-tcutility.analysis.vibration.ts_vibration"], [9, "module-tcutility.data"], [9, "module-tcutility.data.atom"], [9, "module-tcutility.data.basis_sets"], [9, "module-tcutility.data.cosmo"], [9, "module-tcutility.data.functionals"], [9, "module-tcutility.data.molecules"], [11, "module-tcutility.job"], [11, "module-tcutility.job.adf"], [11, "module-tcutility.job.ams"], [11, "module-tcutility.job.crest"], [11, "module-tcutility.job.dftb"], [11, "module-tcutility.job.generic"], [11, "module-tcutility.job.nmr"], [11, "module-tcutility.job.orca"], [12, "module-tcutility.job.postscripts"], [12, "module-tcutility.job.postscripts.clean_workdir"], [12, "module-tcutility.job.postscripts.split_crest_xyz"], [12, "module-tcutility.job.postscripts.write_converged_geoms"], [13, "module-tcutility.results"], [13, "module-tcutility.results.adf"], [13, "module-tcutility.results.ams"], [13, "module-tcutility.results.cache"], [13, "module-tcutility.results.dftb"], [13, "module-tcutility.results.orca"], [13, "module-tcutility.results.result"], [14, "module-tcutility.typing"], [14, "module-tcutility.typing.arrays"]], "molecule() (in module tcutility.formula)": [[4, "tcutility.formula.molecule"]], "naive_recursive() (in module tcutility.spell_check)": [[4, "tcutility.spell_check.naive_recursive"]], "parse_molecule() (in module tcutility.formula)": [[4, "tcutility.formula.parse_molecule"]], "parse_str() (in module tcutility.molecule)": [[4, "tcutility.molecule.parse_str"]], "question (emojis attribute)": [[4, "tcutility.log.Emojis.question"]], "random_points_in_anular_sphere() (in module tcutility.geometry)": [[4, "tcutility.geometry.random_points_in_anular_sphere"]], "random_points_on_sphere() (in module tcutility.geometry)": [[4, "tcutility.geometry.random_points_on_sphere"]], "rarrow (emojis attribute)": [[4, "tcutility.log.Emojis.rarrow"]], "receive (emojis attribute)": [[4, "tcutility.log.Emojis.receive"]], "rlarrow (emojis attribute)": [[4, "tcutility.log.Emojis.rlarrow"]], "rotate() (transform method)": [[4, "tcutility.geometry.Transform.rotate"]], "rotate() (in module tcutility.geometry)": [[4, "tcutility.geometry.rotate"]], "save() (in module tcutility.molecule)": [[4, "tcutility.molecule.save"]], "sbatch() (in module tcutility.slurm)": [[4, "tcutility.slurm.sbatch"]], "scale() (transform method)": [[4, "tcutility.geometry.Transform.scale"]], "send (emojis attribute)": [[4, "tcutility.log.Emojis.send"]], "sleep (emojis attribute)": [[4, "tcutility.log.Emojis.sleep"]], "squeeze_list() (in module tcutility)": [[4, "tcutility.squeeze_list"]], "squeue() (in module tcutility.slurm)": [[4, "tcutility.slurm.squeue"]], "table() (in module tcutility.log)": [[4, "tcutility.log.table"]], "tcutility": [[4, "module-tcutility"]], "tcutility.cache": [[4, "module-tcutility.cache"]], "tcutility.constants": [[4, "module-tcutility.constants"]], "tcutility.formula": [[4, "module-tcutility.formula"]], "tcutility.geometry": [[4, "module-tcutility.geometry"]], "tcutility.log": [[4, "module-tcutility.log"]], "tcutility.molecule": [[4, "module-tcutility.molecule"]], "tcutility.report": [[4, "module-tcutility.report"]], "tcutility.slurm": [[4, "module-tcutility.slurm"]], "tcutility.spell_check": [[4, "module-tcutility.spell_check"]], "time_stamp() (in module tcutility.log)": [[4, "tcutility.log.time_stamp"]], "timed_cache() (in module tcutility.cache)": [[4, "tcutility.cache.timed_cache"]], "translate() (transform method)": [[4, "tcutility.geometry.Transform.translate"]], "vector_align_rotmat() (in module tcutility.geometry)": [[4, "tcutility.geometry.vector_align_rotmat"]], "wagner_fischer() (in module tcutility.spell_check)": [[4, "tcutility.spell_check.wagner_fischer"]], "wait (emojis attribute)": [[4, "tcutility.log.Emojis.wait"]], "wait_for_job() (in module tcutility.slurm)": [[4, "tcutility.slurm.wait_for_job"]], "warn() (in module tcutility.log)": [[4, "tcutility.log.warn"]], "warning (emojis attribute)": [[4, "tcutility.log.Emojis.warning"]], "workdir_info() (in module tcutility.slurm)": [[4, "tcutility.slurm.workdir_info"]], "tcutility.analysis": [[5, "module-tcutility.analysis"]], "vddcharge (class in tcutility.analysis.vdd.charge)": [[6, "tcutility.analysis.vdd.charge.VDDCharge"]], "vddchargemanager (class in tcutility.analysis.vdd.manager)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager"]], "atom_index (vddcharge attribute)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.atom_index"]], "atom_symbol (vddcharge attribute)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.atom_symbol"]], "calc_dir (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.calc_dir"]], "change_unit() (vddcharge method)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.change_unit"]], "change_unit() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.change_unit"]], "change_unit_decorator() (in module tcutility.analysis.vdd.manager)": [[6, "tcutility.analysis.vdd.manager.change_unit_decorator"]], "charge (vddcharge attribute)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.charge"]], "charge_is_conserved() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.charge_is_conserved"]], "create_vdd_charge_manager() (in module tcutility.analysis.vdd.manager)": [[6, "tcutility.analysis.vdd.manager.create_vdd_charge_manager"]], "frag_index (vddcharge attribute)": [[6, "tcutility.analysis.vdd.charge.VDDCharge.frag_index"]], "get_summed_vdd_charges() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_summed_vdd_charges"]], "get_summed_vdd_charges_dataframe() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_summed_vdd_charges_dataframe"]], "get_summed_vdd_charges_table() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_summed_vdd_charges_table"]], "get_vdd_charges() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_vdd_charges"]], "get_vdd_charges_dataframe() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_vdd_charges_dataframe"]], "get_vdd_charges_table() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.get_vdd_charges_table"]], "irreps (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.irreps"]], "is_fragment_calculation (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.is_fragment_calculation"]], "mol_charge (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.mol_charge"]], "name (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.name"]], "plot_vdd_charges_per_atom() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.plot_vdd_charges_per_atom"]], "tcutility.analysis.vdd": [[6, "module-tcutility.analysis.vdd"]], "tcutility.analysis.vdd.charge": [[6, "module-tcutility.analysis.vdd.charge"]], "tcutility.analysis.vdd.manager": [[6, "module-tcutility.analysis.vdd.manager"]], "unit (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.unit"]], "vdd_charges (vddchargemanager attribute)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.vdd_charges"]], "write_to_excel() (vddchargemanager method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.write_to_excel"]], "write_to_txt() (vddchargemanager static method)": [[6, "tcutility.analysis.vdd.manager.VDDChargeManager.write_to_txt"]], "avg_relative_bond_length_delta() (in module tcutility.analysis.vibration.ts_vibration)": [[7, "tcutility.analysis.vibration.ts_vibration.avg_relative_bond_length_delta"]], "determine_ts_reactioncoordinate() (in module tcutility.analysis.vibration.ts_vibration)": [[7, "tcutility.analysis.vibration.ts_vibration.determine_ts_reactioncoordinate"]], "tcutility.analysis.vibration": [[7, "module-tcutility.analysis.vibration"]], "tcutility.analysis.vibration.ts_vibration": [[7, "module-tcutility.analysis.vibration.ts_vibration"]], "validate_transitionstate() (in module tcutility.analysis.vibration.ts_vibration)": [[7, "tcutility.analysis.vibration.ts_vibration.validate_transitionstate"]], "color() (in module tcutility.data.atom)": [[9, "tcutility.data.atom.color"]], "functional_name_from_path_safe_name() (in module tcutility.data.functionals)": [[9, "tcutility.data.functionals.functional_name_from_path_safe_name"]], "get() (in module tcutility.data.functionals)": [[9, "tcutility.data.functionals.get"]], "get() (in module tcutility.data.molecules)": [[9, "tcutility.data.molecules.get"]], "get_available_functionals() (in module tcutility.data.functionals)": [[9, "tcutility.data.functionals.get_available_functionals"]], "get_molecules() (in module tcutility.data.molecules)": [[9, "tcutility.data.molecules.get_molecules"]], "parse_element() (in module tcutility.data.atom)": [[9, "tcutility.data.atom.parse_element"]], "radius() (in module tcutility.data.atom)": [[9, "tcutility.data.atom.radius"]], "tcutility.data": [[9, "module-tcutility.data"]], "tcutility.data.atom": [[9, "module-tcutility.data.atom"]], "tcutility.data.basis_sets": [[9, "module-tcutility.data.basis_sets"]], "tcutility.data.cosmo": [[9, "module-tcutility.data.cosmo"]], "tcutility.data.functionals": [[9, "module-tcutility.data.functionals"]], "tcutility.data.molecules": [[9, "module-tcutility.data.molecules"]], "adffragmentjob (class in tcutility.job.adf)": [[11, "tcutility.job.adf.ADFFragmentJob"]], "adfjob (class in tcutility.job.adf)": [[11, "tcutility.job.adf.ADFJob"]], "amsjob (class in tcutility.job.ams)": [[11, "tcutility.job.ams.AMSJob"]], "crestjob (class in tcutility.job.crest)": [[11, "tcutility.job.crest.CRESTJob"]], "dftbjob (class in tcutility.job.dftb)": [[11, "tcutility.job.dftb.DFTBJob"]], "irc() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.IRC"]], "job (class in tcutility.job.generic)": [[11, "tcutility.job.generic.Job"]], "nmrjob (class in tcutility.job.nmr)": [[11, "tcutility.job.nmr.NMRJob"]], "orcajob (class in tcutility.job.orca)": [[11, "tcutility.job.orca.ORCAJob"]], "qcgjob (class in tcutility.job.crest)": [[11, "tcutility.job.crest.QCGJob"]], "scf_convergence() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.SCF_convergence"]], "add_fragment() (adffragmentjob method)": [[11, "tcutility.job.adf.ADFFragmentJob.add_fragment"]], "add_nics_point() (nmrjob method)": [[11, "tcutility.job.nmr.NMRJob.add_nics_point"]], "add_postamble() (job method)": [[11, "tcutility.job.generic.Job.add_postamble"]], "add_postscript() (job method)": [[11, "tcutility.job.generic.Job.add_postscript"]], "add_preamble() (job method)": [[11, "tcutility.job.generic.Job.add_preamble"]], "alpb() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.alpb"]], "basis_set() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.basis_set"]], "best_conformer_path (crestjob property)": [[11, "tcutility.job.crest.CRESTJob.best_conformer_path"]], "best_ensemble_path (qcgjob property)": [[11, "tcutility.job.crest.QCGJob.best_ensemble_path"]], "can_skip() (job method)": [[11, "tcutility.job.generic.Job.can_skip"]], "charge() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.charge"]], "charge() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.charge"]], "charge() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.charge"]], "conformer_directory (crestjob property)": [[11, "tcutility.job.crest.CRESTJob.conformer_directory"]], "dependency() (job method)": [[11, "tcutility.job.generic.Job.dependency"]], "ensemble_directory (qcgjob property)": [[11, "tcutility.job.crest.QCGJob.ensemble_directory"]], "ensemble_mode() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.ensemble_mode"]], "functional() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.functional"]], "geometry_convergence() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.geometry_convergence"]], "get_conformer_xyz() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.get_conformer_xyz"]], "get_ensemble_xyz() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.get_ensemble_xyz"]], "get_input() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.get_input"]], "get_memory_usage() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.get_memory_usage"]], "get_rotamer_xyz() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.get_rotamer_xyz"]], "inputfile_path (job property)": [[11, "tcutility.job.generic.Job.inputfile_path"]], "kspace() (dftbjob method)": [[11, "tcutility.job.dftb.DFTBJob.kspace"]], "md_length() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.md_length"]], "md_temperature() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.md_temperature"]], "model() (dftbjob method)": [[11, "tcutility.job.dftb.DFTBJob.model"]], "molecule() (job method)": [[11, "tcutility.job.generic.Job.molecule"]], "multiplicity() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.multiplicity"]], "multiplicity() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.multiplicity"]], "multiplicity() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.multiplicity"]], "nofix() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.nofix"]], "nsolv() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.nsolv"]], "optimization() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.optimization"]], "optimization() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.optimization"]], "output_mol_path (amsjob property)": [[11, "tcutility.job.ams.AMSJob.output_mol_path"]], "output_mol_path (job property)": [[11, "tcutility.job.generic.Job.output_mol_path"]], "quality() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.quality"]], "relativity() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.relativity"]], "rotamer_directory (crestjob property)": [[11, "tcutility.job.crest.CRESTJob.rotamer_directory"]], "run() (adffragmentjob method)": [[11, "tcutility.job.adf.ADFFragmentJob.run"]], "run() (job method)": [[11, "tcutility.job.generic.Job.run"]], "runfile_path (job property)": [[11, "tcutility.job.generic.Job.runfile_path"]], "sbatch() (job method)": [[11, "tcutility.job.generic.Job.sbatch"]], "single_point() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.single_point"]], "single_point() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.single_point"]], "solvent() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.solvent"]], "solvent() (dftbjob method)": [[11, "tcutility.job.dftb.DFTBJob.solvent"]], "solvent() (qcgjob method)": [[11, "tcutility.job.crest.QCGJob.solvent"]], "spin_polarization() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.spin_polarization"]], "spin_polarization() (crestjob method)": [[11, "tcutility.job.crest.CRESTJob.spin_polarization"]], "spin_polarization() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.spin_polarization"]], "tcutility.job": [[11, "module-tcutility.job"]], "tcutility.job.adf": [[11, "module-tcutility.job.adf"]], "tcutility.job.ams": [[11, "module-tcutility.job.ams"]], "tcutility.job.crest": [[11, "module-tcutility.job.crest"]], "tcutility.job.dftb": [[11, "module-tcutility.job.dftb"]], "tcutility.job.generic": [[11, "module-tcutility.job.generic"]], "tcutility.job.nmr": [[11, "module-tcutility.job.nmr"]], "tcutility.job.orca": [[11, "module-tcutility.job.orca"]], "transition_state() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.transition_state"]], "transition_state() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.transition_state"]], "unrestricted() (adfjob method)": [[11, "tcutility.job.adf.ADFJob.unrestricted"]], "vibrations() (amsjob method)": [[11, "tcutility.job.ams.AMSJob.vibrations"]], "vibrations() (orcajob method)": [[11, "tcutility.job.orca.ORCAJob.vibrations"]], "workdir (job property)": [[11, "tcutility.job.generic.Job.workdir"]], "tcutility.job.postscripts": [[12, "module-tcutility.job.postscripts"]], "tcutility.job.postscripts.clean_workdir": [[12, "module-tcutility.job.postscripts.clean_workdir"]], "tcutility.job.postscripts.split_crest_xyz": [[12, "module-tcutility.job.postscripts.split_crest_xyz"]], "tcutility.job.postscripts.write_converged_geoms": [[12, "module-tcutility.job.postscripts.write_converged_geoms"]], "result (class in tcutility.results.result)": [[13, "tcutility.results.result.Result"]], "trackkfreader (class in tcutility.results.cache)": [[13, "tcutility.results.cache.TrackKFReader"]], "as_plams_settings() (result method)": [[13, "tcutility.results.result.Result.as_plams_settings"]], "get() (in module tcutility.results.cache)": [[13, "tcutility.results.cache.get"]], "get_ams_info() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_ams_info"]], "get_ams_input() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_ams_input"]], "get_ams_version() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_ams_version"]], "get_calc_files() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_calc_files"]], "get_calc_files() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_calc_files"]], "get_calc_settings() (in module tcutility.results.adf)": [[13, "tcutility.results.adf.get_calc_settings"]], "get_calc_settings() (in module tcutility.results.dftb)": [[13, "tcutility.results.dftb.get_calc_settings"]], "get_calc_settings() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_calc_settings"]], "get_calculation_status() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_calculation_status"]], "get_calculation_status() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_calculation_status"]], "get_history() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_history"]], "get_info() (in module tcutility.results)": [[13, "tcutility.results.get_info"]], "get_info() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_info"]], "get_input() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_input"]], "get_input_blocks() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_input_blocks"]], "get_level_of_theory() (in module tcutility.results.adf)": [[13, "tcutility.results.adf.get_level_of_theory"]], "get_level_of_theory() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_level_of_theory"]], "get_molecules() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_molecules"]], "get_molecules() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_molecules"]], "get_multi_key() (result method)": [[13, "tcutility.results.result.Result.get_multi_key"]], "get_parent_tree() (result method)": [[13, "tcutility.results.result.Result.get_parent_tree"]], "get_properties() (in module tcutility.results.adf)": [[13, "tcutility.results.adf.get_properties"]], "get_properties() (in module tcutility.results.dftb)": [[13, "tcutility.results.dftb.get_properties"]], "get_properties() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_properties"]], "get_timing() (in module tcutility.results.ams)": [[13, "tcutility.results.ams.get_timing"]], "get_version() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_version"]], "get_vibrations() (in module tcutility.results.orca)": [[13, "tcutility.results.orca.get_vibrations"]], "items() (result method)": [[13, "tcutility.results.result.Result.items"]], "keys() (result method)": [[13, "tcutility.results.result.Result.keys"]], "prune() (result method)": [[13, "tcutility.results.result.Result.prune"]], "read() (trackkfreader method)": [[13, "tcutility.results.cache.TrackKFReader.read"]], "read() (in module tcutility.results)": [[13, "tcutility.results.read"]], "store() (in module tcutility.results.cache)": [[13, "tcutility.results.cache.store"]], "tcutility.results": [[13, "module-tcutility.results"]], "tcutility.results.adf": [[13, "module-tcutility.results.adf"]], "tcutility.results.ams": [[13, "module-tcutility.results.ams"]], "tcutility.results.cache": [[13, "module-tcutility.results.cache"]], "tcutility.results.dftb": [[13, "module-tcutility.results.dftb"]], "tcutility.results.orca": [[13, "module-tcutility.results.orca"]], "tcutility.results.result": [[13, "module-tcutility.results.result"]], "unload() (in module tcutility.results.cache)": [[13, "tcutility.results.cache.unload"]], "tcutility.typing": [[14, "module-tcutility.typing"]], "tcutility.typing.arrays": [[14, "module-tcutility.typing.arrays"]]}})
\ No newline at end of file
diff --git a/docs/api/tcutility.data.rst b/docs/api/tcutility.data.rst
index 44b0121c..3fb5b4e8 100644
--- a/docs/api/tcutility.data.rst
+++ b/docs/api/tcutility.data.rst
@@ -1,14 +1,6 @@
 tcutility.data package
 ======================
 
-Subpackages
------------
-
-.. toctree::
-   :maxdepth: 4
-
-   tcutility.data.atom_data_info
-
 Submodules
 ----------