deploy: ce9e368

xiaoruiDong · Sep 27, 2023 · 3773e4b · 3773e4b
1 parent eee12ac
commit 3773e4b
Show file tree

Hide file tree

Showing 57 changed files with 782 additions and 760 deletions.
diff --git a/_static/scripts/pydata-sphinx-theme.js b/_static/scripts/pydata-sphinx-theme.js
diff --git a/_static/scripts/pydata-sphinx-theme.js.map b/_static/scripts/pydata-sphinx-theme.js.map
diff --git a/_static/styles/pydata-sphinx-theme.css b/_static/styles/pydata-sphinx-theme.css
diff --git a/_static/webpack-macros.html b/_static/webpack-macros.html
@@ -4,28 +4,28 @@
 -->
 {# Load FontAwesome icons #}
 {% macro head_pre_icons() %}
-  <link href="{{ pathto('_static/vendor/fontawesome/6.1.2/css/all.min.css', 1) }}?digest=927b94d3fcb96560df09" rel="stylesheet" />
+  <link href="{{ pathto('_static/vendor/fontawesome/6.1.2/css/all.min.css', 1) }}?digest=ac02cc09edc035673794" rel="stylesheet" />
   <link rel="preload" as="font" type="font/woff2" crossorigin href="{{ pathto('_static/vendor/fontawesome/6.1.2/webfonts/fa-solid-900.woff2', 1) }}" />
 <link rel="preload" as="font" type="font/woff2" crossorigin href="{{ pathto('_static/vendor/fontawesome/6.1.2/webfonts/fa-brands-400.woff2', 1) }}" />
 <link rel="preload" as="font" type="font/woff2" crossorigin href="{{ pathto('_static/vendor/fontawesome/6.1.2/webfonts/fa-regular-400.woff2', 1) }}" />
 {% endmacro %}
 
 {% macro head_pre_assets() %}
   <!-- Loaded before other Sphinx assets -->
-  <link href="{{ pathto('_static/styles/theme.css', 1) }}?digest=927b94d3fcb96560df09" rel="stylesheet" />
-<link href="{{ pathto('_static/styles/bootstrap.css', 1) }}?digest=927b94d3fcb96560df09" rel="stylesheet" />
-<link href="{{ pathto('_static/styles/pydata-sphinx-theme.css', 1) }}?digest=927b94d3fcb96560df09" rel="stylesheet" />
+  <link href="{{ pathto('_static/styles/theme.css', 1) }}?digest=ac02cc09edc035673794" rel="stylesheet" />
+<link href="{{ pathto('_static/styles/bootstrap.css', 1) }}?digest=ac02cc09edc035673794" rel="stylesheet" />
+<link href="{{ pathto('_static/styles/pydata-sphinx-theme.css', 1) }}?digest=ac02cc09edc035673794" rel="stylesheet" />
 {% endmacro %}
 
 {% macro head_js_preload() %}
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <link rel="preload" as="script" href="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=927b94d3fcb96560df09" />
-<link rel="preload" as="script" href="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=927b94d3fcb96560df09" />
-  <script src="{{ pathto('_static/vendor/fontawesome/6.1.2/js/all.min.js', 1) }}?digest=927b94d3fcb96560df09"></script>
+  <link rel="preload" as="script" href="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=ac02cc09edc035673794" />
+<link rel="preload" as="script" href="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=ac02cc09edc035673794" />
+  <script src="{{ pathto('_static/vendor/fontawesome/6.1.2/js/all.min.js', 1) }}?digest=ac02cc09edc035673794"></script>
 {% endmacro %}
 
 {% macro body_post() %}
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=927b94d3fcb96560df09"></script>
-<script src="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=927b94d3fcb96560df09"></script>
+  <script src="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=ac02cc09edc035673794"></script>
+<script src="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=ac02cc09edc035673794"></script>
 {% endmacro %}
diff --git a/genindex.html b/genindex.html
@@ -17,12 +17,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <link href="_static/styles/theme.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
-<link href="_static/styles/bootstrap.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
-<link href="_static/styles/pydata-sphinx-theme.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
+  <link href="_static/styles/theme.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+<link href="_static/styles/bootstrap.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+<link href="_static/styles/pydata-sphinx-theme.css?digest=ac02cc09edc035673794" rel="stylesheet" />
 
 
-  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
+  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=ac02cc09edc035673794" rel="stylesheet" />
   <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-solid-900.woff2" />
 <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-brands-400.woff2" />
 <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-regular-400.woff2" />
@@ -31,9 +31,9 @@
     <link rel="stylesheet" type="text/css" href="_static/custom.css?v=188e8da4" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=927b94d3fcb96560df09" />
-<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=927b94d3fcb96560df09" />
-  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=927b94d3fcb96560df09"></script>
+  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=ac02cc09edc035673794" />
+<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794" />
+  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=ac02cc09edc035673794"></script>
 
     <script src="_static/documentation_options.js?v=1b390748"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
@@ -178,8 +178,8 @@
  document.write(`
    <button class="btn navbar-btn search-button-field search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
     <i class="fa-solid fa-magnifying-glass"></i>
-    <span class="search-button__kbd-shortcut">Search</span>
-    <span><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
+    <span class="search-button__default-text">Search</span>
+    <span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
    </button>
  `);
  </script>
@@ -223,8 +223,8 @@
  document.write(`
    <button class="btn navbar-btn search-button-field search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
     <i class="fa-solid fa-magnifying-glass"></i>
-    <span class="search-button__kbd-shortcut">Search</span>
-    <span><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
+    <span class="search-button__default-text">Search</span>
+    <span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
    </button>
  `);
  </script>
@@ -758,10 +758,10 @@ <h2 id="G">G</h2>
 </li>
       <li><a href="reference/reaction.html#rdmc.reaction.Reaction.get_reverse_reaction">get_reverse_reaction() (rdmc.reaction.Reaction method)</a>
 </li>
-  </ul></td>
-  <td style="width: 33%; vertical-align: top;"><ul>
       <li><a href="reference/forcefield.html#rdmc.forcefield.get_roo_radical_atoms">get_roo_radical_atoms() (in module rdmc.forcefield)</a>
 </li>
+  </ul></td>
+  <td style="width: 33%; vertical-align: top;"><ul>
       <li><a href="reference/external/logparser/base.html#rdmc.external.logparser.base.CclibLog.get_scannames">get_scannames() (rdmc.external.logparser.base.CclibLog method)</a>
 </li>
       <li><a href="reference/external/logparser/base.html#rdmc.external.logparser.base.CclibLog.get_scanparams">get_scanparams() (rdmc.external.logparser.base.CclibLog method)</a>
@@ -821,6 +821,8 @@ <h2 id="G">G</h2>
 </li>
       </ul></li>
       <li><a href="reference/mol.html#rdmc.mol.RDKitMol.GetElementSymbols">GetElementSymbols() (rdmc.mol.RDKitMol method)</a>
+</li>
+      <li><a href="reference/mol.html#rdmc.mol.RDKitMol.GetFingerprint">GetFingerprint() (rdmc.mol.RDKitMol method)</a>
 </li>
       <li><a href="reference/mol.html#rdmc.mol.RDKitMol.GetFormalCharge">GetFormalCharge() (rdmc.mol.RDKitMol method)</a>
 </li>
@@ -1885,8 +1887,8 @@ <h2 id="X">X</h2>
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="_static/scripts/bootstrap.js?digest=927b94d3fcb96560df09"></script>
-<script src="_static/scripts/pydata-sphinx-theme.js?digest=927b94d3fcb96560df09"></script>
+  <script src="_static/scripts/bootstrap.js?digest=ac02cc09edc035673794"></script>
+<script src="_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794"></script>
 
   <footer class="bd-footer">
 <div class="bd-footer__inner bd-page-width">
@@ -1916,7 +1918,7 @@ <h2 id="X">X</h2>
     <div class="footer-items__end">
 
         <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> 0.14.0.
+  Built with the <a href="https://pydata-sphinx-theme.readthedocs.io/en/stable/index.html">PyData Sphinx Theme</a> 0.14.1.
 </p></div>
 
     </div>

diff --git a/index.html b/index.html
@@ -18,12 +18,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <link href="_static/styles/theme.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
-<link href="_static/styles/bootstrap.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
-<link href="_static/styles/pydata-sphinx-theme.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
+  <link href="_static/styles/theme.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+<link href="_static/styles/bootstrap.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+<link href="_static/styles/pydata-sphinx-theme.css?digest=ac02cc09edc035673794" rel="stylesheet" />
 
 
-  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
+  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=ac02cc09edc035673794" rel="stylesheet" />
   <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-solid-900.woff2" />
 <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-brands-400.woff2" />
 <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-regular-400.woff2" />
@@ -32,9 +32,9 @@
     <link rel="stylesheet" type="text/css" href="_static/custom.css?v=188e8da4" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=927b94d3fcb96560df09" />
-<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=927b94d3fcb96560df09" />
-  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=927b94d3fcb96560df09"></script>
+  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=ac02cc09edc035673794" />
+<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794" />
+  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=ac02cc09edc035673794"></script>
 
     <script src="_static/documentation_options.js?v=1b390748"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
@@ -180,8 +180,8 @@
  document.write(`
    <button class="btn navbar-btn search-button-field search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
     <i class="fa-solid fa-magnifying-glass"></i>
-    <span class="search-button__kbd-shortcut">Search</span>
-    <span><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
+    <span class="search-button__default-text">Search</span>
+    <span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
    </button>
  `);
  </script>
@@ -225,8 +225,8 @@
  document.write(`
    <button class="btn navbar-btn search-button-field search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
     <i class="fa-solid fa-magnifying-glass"></i>
-    <span class="search-button__kbd-shortcut">Search</span>
-    <span><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
+    <span class="search-button__default-text">Search</span>
+    <span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
    </button>
  `);
  </script>
@@ -489,8 +489,8 @@ <h1>APIs<a class="headerlink" href="#apis" title="Link to this heading">#</a></h
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="_static/scripts/bootstrap.js?digest=927b94d3fcb96560df09"></script>
-<script src="_static/scripts/pydata-sphinx-theme.js?digest=927b94d3fcb96560df09"></script>
+  <script src="_static/scripts/bootstrap.js?digest=ac02cc09edc035673794"></script>
+<script src="_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794"></script>
 
   <footer class="bd-footer">
 <div class="bd-footer__inner bd-page-width">
@@ -520,7 +520,7 @@ <h1>APIs<a class="headerlink" href="#apis" title="Link to this heading">#</a></h
     <div class="footer-items__end">
 
         <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> 0.14.0.
+  Built with the <a href="https://pydata-sphinx-theme.readthedocs.io/en/stable/index.html">PyData Sphinx Theme</a> 0.14.1.
 </p></div>
 
     </div>

diff --git a/objects.inv b/objects.inv
diff --git a/py-modindex.html b/py-modindex.html
@@ -17,12 +17,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <link href="_static/styles/theme.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
-<link href="_static/styles/bootstrap.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
-<link href="_static/styles/pydata-sphinx-theme.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
+  <link href="_static/styles/theme.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+<link href="_static/styles/bootstrap.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+<link href="_static/styles/pydata-sphinx-theme.css?digest=ac02cc09edc035673794" rel="stylesheet" />
 
 
-  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=927b94d3fcb96560df09" rel="stylesheet" />
+  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=ac02cc09edc035673794" rel="stylesheet" />
   <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-solid-900.woff2" />
 <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-brands-400.woff2" />
 <link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-regular-400.woff2" />
@@ -31,9 +31,9 @@
     <link rel="stylesheet" type="text/css" href="_static/custom.css?v=188e8da4" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=927b94d3fcb96560df09" />
-<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=927b94d3fcb96560df09" />
-  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=927b94d3fcb96560df09"></script>
+  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=ac02cc09edc035673794" />
+<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794" />
+  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=ac02cc09edc035673794"></script>
 
     <script src="_static/documentation_options.js?v=1b390748"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
@@ -181,8 +181,8 @@
  document.write(`
    <button class="btn navbar-btn search-button-field search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
     <i class="fa-solid fa-magnifying-glass"></i>
-    <span class="search-button__kbd-shortcut">Search</span>
-    <span><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
+    <span class="search-button__default-text">Search</span>
+    <span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
    </button>
  `);
  </script>
@@ -226,8 +226,8 @@
  document.write(`
    <button class="btn navbar-btn search-button-field search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
     <i class="fa-solid fa-magnifying-glass"></i>
-    <span class="search-button__kbd-shortcut">Search</span>
-    <span><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
+    <span class="search-button__default-text">Search</span>
+    <span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd class="kbd-shortcut__modifier">K</kbd></span>
    </button>
  `);
  </script>
@@ -592,8 +592,8 @@ <h1>Python Module Index</h1>
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="_static/scripts/bootstrap.js?digest=927b94d3fcb96560df09"></script>
-<script src="_static/scripts/pydata-sphinx-theme.js?digest=927b94d3fcb96560df09"></script>
+  <script src="_static/scripts/bootstrap.js?digest=ac02cc09edc035673794"></script>
+<script src="_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794"></script>
 
   <footer class="bd-footer">
 <div class="bd-footer__inner bd-page-width">
@@ -623,7 +623,7 @@ <h1>Python Module Index</h1>
     <div class="footer-items__end">
 
         <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> 0.14.0.
+  Built with the <a href="https://pydata-sphinx-theme.readthedocs.io/en/stable/index.html">PyData Sphinx Theme</a> 0.14.1.
 </p></div>
 
     </div>