Merge remote-tracking branch 'origin/main'

TheoChem-VU · Jun 4, 2024 · 9e14ed2 · 9e14ed2
2 parents 404b502 + 3224ddb
commit 9e14ed2
Show file tree

Hide file tree

Showing 99 changed files with 2,173 additions and 2,008 deletions.
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.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/cli_scripts/main.doctree b/docs/_build/doctrees/cli_scripts/main.doctree
diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle
diff --git a/docs/_build/doctrees/index.doctree b/docs/_build/doctrees/index.doctree
diff --git a/docs/_build/doctrees/results/results.doctree b/docs/_build/doctrees/results/results.doctree
diff --git a/docs/_build/doctrees/tcutility.job.doctree b/docs/_build/doctrees/tcutility.job.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: 4e5371768052677b508b065f496a3247
+config: 8790b26e1cbd2b46e5d36de781010a8a
 tags: 645f666f9bcd5a90fca523b33c5a78b7
diff --git a/docs/_build/html/_modules/index.html b/docs/_build/html/_modules/index.html
@@ -7,36 +7,36 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>Overview: module code &#8212; TCutility v0.13.1 documentation</title>
+    <title>Overview: module code &#8212; TCutility v0.13.2 documentation</title>
 
 
 
   <script data-cfasync="false">
     document.documentElement.dataset.mode = localStorage.getItem("mode") || "";
-    document.documentElement.dataset.theme = localStorage.getItem("theme") || "light";
+    document.documentElement.dataset.theme = localStorage.getItem("theme") || "";
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <link href="../_static/styles/theme.css?digest=8d27b9dea8ad943066ae" rel="stylesheet" />
-<link href="../_static/styles/bootstrap.css?digest=8d27b9dea8ad943066ae" rel="stylesheet" />
-<link href="../_static/styles/pydata-sphinx-theme.css?digest=8d27b9dea8ad943066ae" rel="stylesheet" />
+  <link href="../_static/styles/theme.css?digest=3ee479438cf8b5e0d341" rel="stylesheet" />
+<link href="../_static/styles/bootstrap.css?digest=3ee479438cf8b5e0d341" rel="stylesheet" />
+<link href="../_static/styles/pydata-sphinx-theme.css?digest=3ee479438cf8b5e0d341" rel="stylesheet" />
 
 
-  <link href="../_static/vendor/fontawesome/6.5.1/css/all.min.css?digest=8d27b9dea8ad943066ae" rel="stylesheet" />
-  <link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.1/webfonts/fa-solid-900.woff2" />
-<link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.1/webfonts/fa-brands-400.woff2" />
-<link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.1/webfonts/fa-regular-400.woff2" />
+  <link href="../_static/vendor/fontawesome/6.5.2/css/all.min.css?digest=3ee479438cf8b5e0d341" rel="stylesheet" />
+  <link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.2/webfonts/fa-solid-900.woff2" />
+<link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.2/webfonts/fa-brands-400.woff2" />
+<link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.2/webfonts/fa-regular-400.woff2" />
 
     <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=a746c00c" />
     <link rel="stylesheet" type="text/css" href="../_static/copybutton.css?v=76b2166b" />
     <link rel="stylesheet" type="text/css" href="../_static/tabs.css?v=a5c4661c" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=8d27b9dea8ad943066ae" />
-<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>
+  <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=3ee479438cf8b5e0d341" />
+<link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=3ee479438cf8b5e0d341" />
+  <script src="../_static/vendor/fontawesome/6.5.2/js/all.min.js?digest=3ee479438cf8b5e0d341"></script>
 
-    <script src="../_static/documentation_options.js?v=1f4bf607"></script>
+    <script src="../_static/documentation_options.js?v=28b37c6d"></script>
     <script src="../_static/doctools.js?v=9a2dae69"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../_static/clipboard.min.js?v=a7894cd8"></script>
@@ -55,27 +55,23 @@
 
 
 
-  <a id="pst-skip-link" class="skip-link" href="#main-content">Skip to main content</a>
+  <div id="pst-skip-link" class="skip-link d-print-none"><a href="#main-content">Skip to main content</a></div>
 
   <div id="pst-scroll-pixel-helper"></div>
 
   <button type="button" class="btn rounded-pill" id="pst-back-to-top">
-    <i class="fa-solid fa-arrow-up"></i>
-    Back to top
-  </button>
+    <i class="fa-solid fa-arrow-up"></i>Back to top</button>
 
 
   <input type="checkbox"
           class="sidebar-toggle"
-          name="__primary"
-          id="__primary"/>
-  <label class="overlay overlay-primary" for="__primary"></label>
+          id="pst-primary-sidebar-checkbox"/>
+  <label class="overlay overlay-primary" for="pst-primary-sidebar-checkbox"></label>
 
   <input type="checkbox"
           class="sidebar-toggle"
-          name="__secondary"
-          id="__secondary"/>
-  <label class="overlay overlay-secondary" for="__secondary"></label>
+          id="pst-secondary-sidebar-checkbox"/>
+  <label class="overlay overlay-secondary" for="pst-secondary-sidebar-checkbox"></label>
 
   <div class="search-button__wrapper">
     <div class="search-button__overlay"></div>
@@ -97,12 +93,17 @@
   <span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd>K</kbd></span>
 </form></div>
   </div>
+
+  <div class="pst-async-banner-revealer d-none">
+  <aside id="bd-header-version-warning" class="d-none d-print-none" aria-label="Version warning"></aside>
+</div>
+
 
-    <header class="bd-header navbar navbar-expand-lg bd-navbar">
+    <header class="bd-header navbar navbar-expand-lg bd-navbar d-print-none">
 <div class="bd-header__inner bd-page-width">
-  <label class="sidebar-toggle primary-toggle" for="__primary">
+  <button class="sidebar-toggle primary-toggle" aria-label="Site navigation">
     <span class="fa-solid fa-bars"></span>
-  </label>
+  </button>
 
 
   <div class="col-lg-3 navbar-header-items__start">
@@ -208,13 +209,13 @@
 
       </div>
 
-      <main id="main-content" class="bd-main">
+      <main id="main-content" class="bd-main" role="main">
 
 
           <div class="bd-content">
             <div class="bd-article-container">
 
-              <div class="bd-header-article">
+              <div class="bd-header-article d-print-none">
 <div class="header-article-items header-article__inner">
 
     <div class="header-article-items__start">
@@ -223,7 +224,7 @@
 
 
 
-<nav aria-label="Breadcrumb">
+<nav aria-label="Breadcrumb" class="d-print-none">
   <ul class="bd-breadcrumbs">
 
     <li class="breadcrumb-item breadcrumb-home">
@@ -291,7 +292,7 @@ <h1>All modules for which code is available</h1>
 
 
 
-                <footer class="prev-next-footer">
+                <footer class="prev-next-footer d-print-none">
 
 <div class="prev-next-area">
 </div>
@@ -301,8 +302,6 @@ <h1>All modules for which code is available</h1>
 
 
 
-                <div class="bd-sidebar-secondary bd-toc"></div>
-
 
           </div>
           <footer class="bd-footer-content">
@@ -314,8 +313,8 @@ <h1>All modules for which code is available</h1>
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="../_static/scripts/bootstrap.js?digest=8d27b9dea8ad943066ae"></script>
-<script src="../_static/scripts/pydata-sphinx-theme.js?digest=8d27b9dea8ad943066ae"></script>
+  <script src="../_static/scripts/bootstrap.js?digest=3ee479438cf8b5e0d341"></script>
+<script src="../_static/scripts/pydata-sphinx-theme.js?digest=3ee479438cf8b5e0d341"></script>
 
   <footer class="bd-footer">
 <div class="bd-footer__inner bd-page-width">
@@ -348,7 +347,7 @@ <h1>All modules for which code is available</h1>
 
         <div class="footer-item">
 <p class="theme-version">
-  Built with the <a href="https://pydata-sphinx-theme.readthedocs.io/en/stable/index.html">PyData Sphinx Theme</a> 0.15.2.
+  Built with the <a href="https://pydata-sphinx-theme.readthedocs.io/en/stable/index.html">PyData Sphinx Theme</a> 0.15.3.
 </p></div>
 
     </div>

diff --git a/docs/_build/html/_modules/tcutility.html b/docs/_build/html/_modules/tcutility.html
@@ -7,36 +7,36 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>tcutility &#8212; TCutility v0.13.1 documentation</title>
+    <title>tcutility &#8212; TCutility v0.13.2 documentation</title>
 
 
 
   <script data-cfasync="false">
     document.documentElement.dataset.mode = localStorage.getItem("mode") || "";
-    document.documentElement.dataset.theme = localStorage.getItem("theme") || "light";
+    document.documentElement.dataset.theme = localStorage.getItem("theme") || "";
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <link href="../_static/styles/theme.css?digest=8d27b9dea8ad943066ae" rel="stylesheet" />
-<link href="../_static/styles/bootstrap.css?digest=8d27b9dea8ad943066ae" rel="stylesheet" />
-<link href="../_static/styles/pydata-sphinx-theme.css?digest=8d27b9dea8ad943066ae" rel="stylesheet" />
+  <link href="../_static/styles/theme.css?digest=3ee479438cf8b5e0d341" rel="stylesheet" />
+<link href="../_static/styles/bootstrap.css?digest=3ee479438cf8b5e0d341" rel="stylesheet" />
+<link href="../_static/styles/pydata-sphinx-theme.css?digest=3ee479438cf8b5e0d341" rel="stylesheet" />
 
 
-  <link href="../_static/vendor/fontawesome/6.5.1/css/all.min.css?digest=8d27b9dea8ad943066ae" rel="stylesheet" />
-  <link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.1/webfonts/fa-solid-900.woff2" />
-<link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.1/webfonts/fa-brands-400.woff2" />
-<link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.1/webfonts/fa-regular-400.woff2" />
+  <link href="../_static/vendor/fontawesome/6.5.2/css/all.min.css?digest=3ee479438cf8b5e0d341" rel="stylesheet" />
+  <link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.2/webfonts/fa-solid-900.woff2" />
+<link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.2/webfonts/fa-brands-400.woff2" />
+<link rel="preload" as="font" type="font/woff2" crossorigin href="../_static/vendor/fontawesome/6.5.2/webfonts/fa-regular-400.woff2" />
 
     <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=a746c00c" />
     <link rel="stylesheet" type="text/css" href="../_static/copybutton.css?v=76b2166b" />
     <link rel="stylesheet" type="text/css" href="../_static/tabs.css?v=a5c4661c" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=8d27b9dea8ad943066ae" />
-<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>
+  <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=3ee479438cf8b5e0d341" />
+<link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=3ee479438cf8b5e0d341" />
+  <script src="../_static/vendor/fontawesome/6.5.2/js/all.min.js?digest=3ee479438cf8b5e0d341"></script>
 
-    <script src="../_static/documentation_options.js?v=1f4bf607"></script>
+    <script src="../_static/documentation_options.js?v=28b37c6d"></script>
     <script src="../_static/doctools.js?v=9a2dae69"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../_static/clipboard.min.js?v=a7894cd8"></script>
@@ -55,27 +55,23 @@
 
 
 
-  <a id="pst-skip-link" class="skip-link" href="#main-content">Skip to main content</a>
+  <div id="pst-skip-link" class="skip-link d-print-none"><a href="#main-content">Skip to main content</a></div>
 
   <div id="pst-scroll-pixel-helper"></div>
 
   <button type="button" class="btn rounded-pill" id="pst-back-to-top">
-    <i class="fa-solid fa-arrow-up"></i>
-    Back to top
-  </button>
+    <i class="fa-solid fa-arrow-up"></i>Back to top</button>
 
 
   <input type="checkbox"
           class="sidebar-toggle"
-          name="__primary"
-          id="__primary"/>
-  <label class="overlay overlay-primary" for="__primary"></label>
+          id="pst-primary-sidebar-checkbox"/>
+  <label class="overlay overlay-primary" for="pst-primary-sidebar-checkbox"></label>
 
   <input type="checkbox"
           class="sidebar-toggle"
-          name="__secondary"
-          id="__secondary"/>
-  <label class="overlay overlay-secondary" for="__secondary"></label>
+          id="pst-secondary-sidebar-checkbox"/>
+  <label class="overlay overlay-secondary" for="pst-secondary-sidebar-checkbox"></label>
 
   <div class="search-button__wrapper">
     <div class="search-button__overlay"></div>
@@ -97,12 +93,17 @@
   <span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd>K</kbd></span>
 </form></div>
   </div>
+
+  <div class="pst-async-banner-revealer d-none">
+  <aside id="bd-header-version-warning" class="d-none d-print-none" aria-label="Version warning"></aside>
+</div>
+
 
-    <header class="bd-header navbar navbar-expand-lg bd-navbar">
+    <header class="bd-header navbar navbar-expand-lg bd-navbar d-print-none">
 <div class="bd-header__inner bd-page-width">
-  <label class="sidebar-toggle primary-toggle" for="__primary">
+  <button class="sidebar-toggle primary-toggle" aria-label="Site navigation">
     <span class="fa-solid fa-bars"></span>
-  </label>
+  </button>
 
 
   <div class="col-lg-3 navbar-header-items__start">
@@ -208,13 +209,13 @@
 
       </div>
 
-      <main id="main-content" class="bd-main">
+      <main id="main-content" class="bd-main" role="main">
 
 
           <div class="bd-content">
             <div class="bd-article-container">
 
-              <div class="bd-header-article">
+              <div class="bd-header-article d-print-none">
 <div class="header-article-items header-article__inner">
 
     <div class="header-article-items__start">
@@ -223,7 +224,7 @@
 
 
 
-<nav aria-label="Breadcrumb">
+<nav aria-label="Breadcrumb" class="d-print-none">
   <ul class="bd-breadcrumbs">
 
     <li class="breadcrumb-item breadcrumb-home">
@@ -280,7 +281,7 @@ <h1>Source code for tcutility</h1><div class="highlight"><pre>
 
 
 
-                <footer class="prev-next-footer">
+                <footer class="prev-next-footer d-print-none">
 
 <div class="prev-next-area">
 </div>
@@ -290,8 +291,6 @@ <h1>Source code for tcutility</h1><div class="highlight"><pre>
 
 
 
-                <div class="bd-sidebar-secondary bd-toc"></div>
-
 
           </div>
           <footer class="bd-footer-content">
@@ -303,8 +302,8 @@ <h1>Source code for tcutility</h1><div class="highlight"><pre>
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="../_static/scripts/bootstrap.js?digest=8d27b9dea8ad943066ae"></script>
-<script src="../_static/scripts/pydata-sphinx-theme.js?digest=8d27b9dea8ad943066ae"></script>
+  <script src="../_static/scripts/bootstrap.js?digest=3ee479438cf8b5e0d341"></script>
+<script src="../_static/scripts/pydata-sphinx-theme.js?digest=3ee479438cf8b5e0d341"></script>
 
   <footer class="bd-footer">
 <div class="bd-footer__inner bd-page-width">
@@ -337,7 +336,7 @@ <h1>Source code for tcutility</h1><div class="highlight"><pre>
 
         <div class="footer-item">
 <p class="theme-version">
-  Built with the <a href="https://pydata-sphinx-theme.readthedocs.io/en/stable/index.html">PyData Sphinx Theme</a> 0.15.2.
+  Built with the <a href="https://pydata-sphinx-theme.readthedocs.io/en/stable/index.html">PyData Sphinx Theme</a> 0.15.3.
 </p></div>
 
     </div>