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libAtoms · Oct 25, 2023 · 8af8f54 · 8af8f54
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diff --git a/_sources/wfl.fit.rst b/_sources/wfl.fit.rst
@@ -29,6 +29,14 @@ wfl.fit.error module
    :undoc-members:
    :show-inheritance:
 
+wfl.fit.mace module
+-------------------
+
+.. automodule:: wfl.fit.mace
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
 wfl.fit.utils module
 --------------------
 

diff --git a/_static/documentation_options.js b/_static/documentation_options.js
@@ -8,7 +8,7 @@ var DOCUMENTATION_OPTIONS = {
     LINK_SUFFIX: '.html',
     HAS_SOURCE: true,
     SOURCELINK_SUFFIX: '',
-    NAVIGATION_WITH_KEYS: true,
+    NAVIGATION_WITH_KEYS: false,
     SHOW_SEARCH_SUMMARY: true,
     ENABLE_SEARCH_SHORTCUTS: true,
 };
diff --git a/_static/scripts/bootstrap.js b/_static/scripts/bootstrap.js
diff --git a/_static/scripts/bootstrap.js.LICENSE.txt b/_static/scripts/bootstrap.js.LICENSE.txt
@@ -1,5 +1,5 @@
 /*!
-  * Bootstrap v5.2.3 (https://getbootstrap.com/)
-  * Copyright 2011-2022 The Bootstrap Authors (https://github.com/twbs/bootstrap/graphs/contributors)
+  * Bootstrap v5.3.2 (https://getbootstrap.com/)
+  * Copyright 2011-2023 The Bootstrap Authors (https://github.com/twbs/bootstrap/graphs/contributors)
   * Licensed under MIT (https://github.com/twbs/bootstrap/blob/main/LICENSE)
   */
diff --git a/_static/scripts/bootstrap.js.map b/_static/scripts/bootstrap.js.map
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/bootstrap.css b/_static/styles/bootstrap.css
diff --git a/_static/styles/bootstrap.css.map b/_static/styles/bootstrap.css.map
diff --git a/_static/styles/pydata-sphinx-theme.css b/_static/styles/pydata-sphinx-theme.css
diff --git a/_static/styles/pydata-sphinx-theme.css.map b/_static/styles/pydata-sphinx-theme.css.map
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=ac02cc09edc035673794" rel="stylesheet" />
+  <link href="{{ pathto('_static/vendor/fontawesome/6.1.2/css/all.min.css', 1) }}?digest=c5ced968eda925caa686" 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=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" />
+  <link href="{{ pathto('_static/styles/theme.css', 1) }}?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="{{ pathto('_static/styles/bootstrap.css', 1) }}?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="{{ pathto('_static/styles/pydata-sphinx-theme.css', 1) }}?digest=c5ced968eda925caa686" 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=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>
+  <link rel="preload" as="script" href="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=c5ced968eda925caa686" />
+<link rel="preload" as="script" href="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=c5ced968eda925caa686" />
+  <script src="{{ pathto('_static/vendor/fontawesome/6.1.2/js/all.min.js', 1) }}?digest=c5ced968eda925caa686"></script>
 {% endmacro %}
 
 {% macro body_post() %}
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=ac02cc09edc035673794"></script>
-<script src="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=ac02cc09edc035673794"></script>
+  <script src="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=c5ced968eda925caa686"></script>
+<script src="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=c5ced968eda925caa686"></script>
 {% endmacro %}
diff --git a/attic/command_line.html b/attic/command_line.html
@@ -18,12 +18,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <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/styles/theme.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="../_static/styles/bootstrap.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="../_static/styles/pydata-sphinx-theme.css?digest=c5ced968eda925caa686" rel="stylesheet" />
 
 
-  <link href="../_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+  <link href="../_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=c5ced968eda925caa686" 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" href="../_static/styles/sphinx-book-theme.css?digest=14f4ca6b54d191a8c7657f6c759bf11a5fb86285" type="text/css" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <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>
+  <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=c5ced968eda925caa686" />
+<link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686" />
+  <script src="../_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=c5ced968eda925caa686"></script>
 
     <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
     <script src="../_static/jquery.js"></script>
@@ -127,13 +127,14 @@
 
 
 
+
 
 
 
 
 
-    <img src="../_static/wf_logo_final.png" class="logo__image only-light" alt="Logo image"/>
-    <script>document.write(`<img src="../_static/wf_logo_final.png" class="logo__image only-dark" alt="Logo image"/>`);</script>
+    <img src="../_static/wf_logo_final.png" class="logo__image only-light" alt="workflow  documentation - Home"/>
+    <script>document.write(`<img src="../_static/wf_logo_final.png" class="logo__image only-dark" alt="workflow  documentation - Home"/>`);</script>
 
 
 </a></div>
@@ -574,8 +575,8 @@ <h3>VASP<a class="headerlink" href="#vasp" title="Permalink to this heading">#</
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="../_static/scripts/bootstrap.js?digest=ac02cc09edc035673794"></script>
-<script src="../_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794"></script>
+  <script src="../_static/scripts/bootstrap.js?digest=c5ced968eda925caa686"></script>
+<script src="../_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686"></script>
 
   <footer class="bd-footer">
   </footer>

diff --git a/attic/operations.utils.html b/attic/operations.utils.html
@@ -18,12 +18,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <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/styles/theme.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="../_static/styles/bootstrap.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="../_static/styles/pydata-sphinx-theme.css?digest=c5ced968eda925caa686" rel="stylesheet" />
 
 
-  <link href="../_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+  <link href="../_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=c5ced968eda925caa686" 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" href="../_static/styles/sphinx-book-theme.css?digest=14f4ca6b54d191a8c7657f6c759bf11a5fb86285" type="text/css" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <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>
+  <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=c5ced968eda925caa686" />
+<link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686" />
+  <script src="../_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=c5ced968eda925caa686"></script>
 
     <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
     <script src="../_static/jquery.js"></script>
@@ -127,13 +127,14 @@
 
 
 
+
 
 
 
 
 
-    <img src="../_static/wf_logo_final.png" class="logo__image only-light" alt="Logo image"/>
-    <script>document.write(`<img src="../_static/wf_logo_final.png" class="logo__image only-dark" alt="Logo image"/>`);</script>
+    <img src="../_static/wf_logo_final.png" class="logo__image only-light" alt="workflow  documentation - Home"/>
+    <script>document.write(`<img src="../_static/wf_logo_final.png" class="logo__image only-dark" alt="workflow  documentation - Home"/>`);</script>
 
 
 </a></div>
@@ -449,8 +450,8 @@ <h2>e0 from GAP XML<a class="headerlink" href="#e0-from-gap-xml" title="Permalin
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="../_static/scripts/bootstrap.js?digest=ac02cc09edc035673794"></script>
-<script src="../_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794"></script>
+  <script src="../_static/scripts/bootstrap.js?digest=c5ced968eda925caa686"></script>
+<script src="../_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686"></script>
 
   <footer class="bd-footer">
   </footer>

diff --git a/command_line.automatic_docs.html b/command_line.automatic_docs.html
@@ -18,12 +18,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <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/styles/theme.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="_static/styles/bootstrap.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="_static/styles/pydata-sphinx-theme.css?digest=c5ced968eda925caa686" rel="stylesheet" />
 
 
-  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=c5ced968eda925caa686" 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" href="_static/styles/sphinx-book-theme.css?digest=14f4ca6b54d191a8c7657f6c759bf11a5fb86285" type="text/css" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <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>
+  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=c5ced968eda925caa686" />
+<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686" />
+  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=c5ced968eda925caa686"></script>
 
     <script data-url_root="./" id="documentation_options" src="_static/documentation_options.js"></script>
     <script src="_static/jquery.js"></script>
@@ -129,13 +129,14 @@
 
 
 
+
 
 
 
 
 
-    <img src="_static/wf_logo_final.png" class="logo__image only-light" alt="Logo image"/>
-    <script>document.write(`<img src="_static/wf_logo_final.png" class="logo__image only-dark" alt="Logo image"/>`);</script>
+    <img src="_static/wf_logo_final.png" class="logo__image only-light" alt="workflow  documentation - Home"/>
+    <script>document.write(`<img src="_static/wf_logo_final.png" class="logo__image only-dark" alt="workflow  documentation - Home"/>`);</script>
 
 
 </a></div>
@@ -1026,8 +1027,8 @@ <h3>lambda<a class="headerlink" href="#wfl-select-lambda" title="Permalink to th
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="_static/scripts/bootstrap.js?digest=ac02cc09edc035673794"></script>
-<script src="_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794"></script>
+  <script src="_static/scripts/bootstrap.js?digest=c5ced968eda925caa686"></script>
+<script src="_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686"></script>
 
   <footer class="bd-footer">
   </footer>

diff --git a/examples.buildcell.html b/examples.buildcell.html
@@ -18,12 +18,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <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/styles/theme.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="_static/styles/bootstrap.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+<link href="_static/styles/pydata-sphinx-theme.css?digest=c5ced968eda925caa686" rel="stylesheet" />
 
 
-  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=ac02cc09edc035673794" rel="stylesheet" />
+  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=c5ced968eda925caa686" 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" />
@@ -33,9 +33,9 @@
     <link rel="stylesheet" type="text/css" href="_static/nbsphinx-code-cells.css" />
 
   <!-- Pre-loaded scripts that we'll load fully later -->
-  <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>
+  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=c5ced968eda925caa686" />
+<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686" />
+  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=c5ced968eda925caa686"></script>
 
     <script data-url_root="./" id="documentation_options" src="_static/documentation_options.js"></script>
     <script src="_static/jquery.js"></script>
@@ -132,13 +132,14 @@
 
 
 
+
 
 
 
 
 
-    <img src="_static/wf_logo_final.png" class="logo__image only-light" alt="Logo image"/>
-    <script>document.write(`<img src="_static/wf_logo_final.png" class="logo__image only-dark" alt="Logo image"/>`);</script>
+    <img src="_static/wf_logo_final.png" class="logo__image only-light" alt="workflow  documentation - Home"/>
+    <script>document.write(`<img src="_static/wf_logo_final.png" class="logo__image only-dark" alt="workflow  documentation - Home"/>`);</script>
 
 
 </a></div>
@@ -463,8 +464,8 @@ <h1>Random Structures via buildcell<a class="headerlink" href="#Random-Structure
   </div>
 
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="_static/scripts/bootstrap.js?digest=ac02cc09edc035673794"></script>
-<script src="_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794"></script>
+  <script src="_static/scripts/bootstrap.js?digest=c5ced968eda925caa686"></script>
+<script src="_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686"></script>
 
   <footer class="bd-footer">
   </footer>