Updated html docs and version.

Matgenix · Feb 23, 2024 · 4f79ca7 · 4f79ca7
1 parent cad38e9
commit 4f79ca7
Show file tree

Hide file tree

Showing 59 changed files with 256 additions and 194 deletions.
diff --git a/docs/_modules/index.html b/docs/_modules/index.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Overview: module code &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>Overview: module code &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../_static/jquery.js?v=5d32c60e"></script>
         <script src="../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../_static/doctools.js?v=888ff710"></script>
         <script src="../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/base.html b/docs/_modules/turbomoleio/core/base.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.base &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.base &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">
@@ -184,7 +184,7 @@ <h1>Source code for turbomoleio.core.base</h1><div class="highlight"><pre>
     <span class="c1"># with the final f meaning that the coordinate is frozen.</span>
     <span class="k">for</span> <span class="n">line</span> <span class="ow">in</span> <span class="n">lines</span><span class="p">:</span>
         <span class="n">s</span> <span class="o">=</span> <span class="n">line</span><span class="o">.</span><span class="n">split</span><span class="p">()</span>
-        <span class="k">if</span> <span class="ow">not</span> <span class="n">s</span> <span class="ow">or</span> <span class="n">s</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s2">&quot;#&quot;</span><span class="p">):</span>
+        <span class="k">if</span> <span class="ow">not</span> <span class="n">s</span> <span class="ow">or</span> <span class="n">s</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s2">&quot;#&quot;</span><span class="p">)</span> <span class="ow">or</span> <span class="n">s</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">strip</span><span class="p">()</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s2">&quot;natoms=&quot;</span><span class="p">):</span>
             <span class="k">continue</span>
         <span class="n">iatom</span> <span class="o">+=</span> <span class="mi">1</span>
         <span class="n">coords</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="nb">float</span><span class="p">(</span><span class="n">i</span><span class="p">)</span> <span class="o">*</span> <span class="n">bohr_to_ang</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="n">s</span><span class="p">[</span><span class="mi">0</span><span class="p">:</span><span class="mi">3</span><span class="p">]])</span>

diff --git a/docs/_modules/turbomoleio/core/control.html b/docs/_modules/turbomoleio/core/control.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.control &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.control &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/datagroups.html b/docs/_modules/turbomoleio/core/datagroups.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.datagroups &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.datagroups &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/molecule.html b/docs/_modules/turbomoleio/core/molecule.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.molecule &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.molecule &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/periodic.html b/docs/_modules/turbomoleio/core/periodic.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.periodic &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.periodic &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/tests/test_control.html b/docs/_modules/turbomoleio/core/tests/test_control.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.tests.test_control &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.tests.test_control &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/tests/test_datagroups.html b/docs/_modules/turbomoleio/core/tests/test_datagroups.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.tests.test_datagroups &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.tests.test_datagroups &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/tests/test_molecule.html b/docs/_modules/turbomoleio/core/tests/test_molecule.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.tests.test_molecule &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.tests.test_molecule &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/tests/test_periodic.html b/docs/_modules/turbomoleio/core/tests/test_periodic.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.tests.test_periodic &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.tests.test_periodic &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/tests/test_utils.html b/docs/_modules/turbomoleio/core/tests/test_utils.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.tests.test_utils &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.tests.test_utils &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../../" id="documentation_options" src="../../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">

diff --git a/docs/_modules/turbomoleio/core/utils.html b/docs/_modules/turbomoleio/core/utils.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>turbomoleio.core.utils &mdash; turbomoleio 1.4.0 documentation</title>
+  <title>turbomoleio.core.utils &mdash; turbomoleio 1.5.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=fa44fd50" />
       <link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=19f00094" />
 
@@ -14,7 +14,7 @@
 
         <script src="../../../_static/jquery.js?v=5d32c60e"></script>
         <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b308ce55"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=c2dd840c"></script>
         <script src="../../../_static/doctools.js?v=888ff710"></script>
         <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
@@ -34,7 +34,7 @@
             turbomoleio
           </a>
               <div class="version">
-                1.4.0
+                1.5.0
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">