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libAtoms · Dec 6, 2023 · b684e9f · b684e9f
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diff --git a/_sources/wfl.calculators.rst b/_sources/wfl.calculators.rst
@@ -52,6 +52,14 @@ wfl.calculators.generic module
    :undoc-members:
    :show-inheritance:
 
+wfl.calculators.kpts module
+---------------------------
+
+.. automodule:: wfl.calculators.kpts
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
 wfl.calculators.mopac module
 ----------------------------
 

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/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=c5ced968eda925caa686" rel="stylesheet" />
+  <link href="{{ pathto('_static/vendor/fontawesome/6.1.2/css/all.min.css', 1) }}?digest=5b4479735964841361fd" 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=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" />
+  <link href="{{ pathto('_static/styles/theme.css', 1) }}?digest=5b4479735964841361fd" rel="stylesheet" />
+<link href="{{ pathto('_static/styles/bootstrap.css', 1) }}?digest=5b4479735964841361fd" rel="stylesheet" />
+<link href="{{ pathto('_static/styles/pydata-sphinx-theme.css', 1) }}?digest=5b4479735964841361fd" 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=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>
+  <link rel="preload" as="script" href="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=5b4479735964841361fd" />
+<link rel="preload" as="script" href="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=5b4479735964841361fd" />
+  <script src="{{ pathto('_static/vendor/fontawesome/6.1.2/js/all.min.js', 1) }}?digest=5b4479735964841361fd"></script>
 {% endmacro %}
 
 {% macro body_post() %}
   <!-- Scripts loaded after <body> so the DOM is not blocked -->
-  <script src="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=c5ced968eda925caa686"></script>
-<script src="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=c5ced968eda925caa686"></script>
+  <script src="{{ pathto('_static/scripts/bootstrap.js', 1) }}?digest=5b4479735964841361fd"></script>
+<script src="{{ pathto('_static/scripts/pydata-sphinx-theme.js', 1) }}?digest=5b4479735964841361fd"></script>
 {% endmacro %}
diff --git a/attic/command_line.html b/attic/command_line.html
@@ -3,7 +3,7 @@
 <!DOCTYPE html>
 
 
-<html lang="en" >
+<html lang="en" data-content_root="" >
 
   <head>
     <meta charset="utf-8" />
@@ -18,12 +18,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <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/styles/theme.css?digest=5b4479735964841361fd" rel="stylesheet" />
+<link href="../_static/styles/bootstrap.css?digest=5b4479735964841361fd" rel="stylesheet" />
+<link href="../_static/styles/pydata-sphinx-theme.css?digest=5b4479735964841361fd" rel="stylesheet" />
 
 
-  <link href="../_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+  <link href="../_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=5b4479735964841361fd" 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=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>
+  <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=5b4479735964841361fd" />
+<link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=5b4479735964841361fd" />
+  <script src="../_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=5b4479735964841361fd"></script>
 
     <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
     <script src="../_static/jquery.js"></script>
@@ -120,6 +120,7 @@
 
     <div class="sidebar-primary-items__start sidebar-primary__section">
         <div class="sidebar-primary-item">
+
 
 
 <a class="navbar-brand logo" href="../index.html">
@@ -315,6 +316,7 @@
 </button>
 
 
+
 <script>
 document.write(`
   <button class="btn btn-sm navbar-btn theme-switch-button" title="light/dark" aria-label="light/dark" data-bs-placement="bottom" data-bs-toggle="tooltip">
@@ -325,6 +327,7 @@
 `);
 </script>
 
+
 <script>
 document.write(`
   <button class="btn btn-sm navbar-btn search-button search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
@@ -512,7 +515,7 @@ <h3>VASP<a class="headerlink" href="#vasp" title="Permalink to this heading">#</
 
 
                 <footer class="prev-next-footer">
-                  <!-- Previous / next buttons -->
+
 <div class="prev-next-area">
 </div>
                 </footer>
@@ -556,6 +559,7 @@ <h3>VASP<a class="headerlink" href="#vasp" title="Permalink to this heading">#</
 
   <div class="footer-item">
 
+
   </div>
 
   <div class="footer-item">
@@ -575,8 +579,8 @@ <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=c5ced968eda925caa686"></script>
-<script src="../_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686"></script>
+  <script src="../_static/scripts/bootstrap.js?digest=5b4479735964841361fd"></script>
+<script src="../_static/scripts/pydata-sphinx-theme.js?digest=5b4479735964841361fd"></script>
 
   <footer class="bd-footer">
   </footer>

diff --git a/attic/operations.utils.html b/attic/operations.utils.html
@@ -3,7 +3,7 @@
 <!DOCTYPE html>
 
 
-<html lang="en" >
+<html lang="en" data-content_root="" >
 
   <head>
     <meta charset="utf-8" />
@@ -18,12 +18,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <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/styles/theme.css?digest=5b4479735964841361fd" rel="stylesheet" />
+<link href="../_static/styles/bootstrap.css?digest=5b4479735964841361fd" rel="stylesheet" />
+<link href="../_static/styles/pydata-sphinx-theme.css?digest=5b4479735964841361fd" rel="stylesheet" />
 
 
-  <link href="../_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+  <link href="../_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=5b4479735964841361fd" 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=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>
+  <link rel="preload" as="script" href="../_static/scripts/bootstrap.js?digest=5b4479735964841361fd" />
+<link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=5b4479735964841361fd" />
+  <script src="../_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=5b4479735964841361fd"></script>
 
     <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
     <script src="../_static/jquery.js"></script>
@@ -120,6 +120,7 @@
 
     <div class="sidebar-primary-items__start sidebar-primary__section">
         <div class="sidebar-primary-item">
+
 
 
 <a class="navbar-brand logo" href="../index.html">
@@ -315,6 +316,7 @@
 </button>
 
 
+
 <script>
 document.write(`
   <button class="btn btn-sm navbar-btn theme-switch-button" title="light/dark" aria-label="light/dark" data-bs-placement="bottom" data-bs-toggle="tooltip">
@@ -325,6 +327,7 @@
 `);
 </script>
 
+
 <script>
 document.write(`
   <button class="btn btn-sm navbar-btn search-button search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
@@ -391,7 +394,7 @@ <h2>e0 from GAP XML<a class="headerlink" href="#e0-from-gap-xml" title="Permalin
 
 
                 <footer class="prev-next-footer">
-                  <!-- Previous / next buttons -->
+
 <div class="prev-next-area">
 </div>
                 </footer>
@@ -431,6 +434,7 @@ <h2>e0 from GAP XML<a class="headerlink" href="#e0-from-gap-xml" title="Permalin
 
   <div class="footer-item">
 
+
   </div>
 
   <div class="footer-item">
@@ -450,8 +454,8 @@ <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=c5ced968eda925caa686"></script>
-<script src="../_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686"></script>
+  <script src="../_static/scripts/bootstrap.js?digest=5b4479735964841361fd"></script>
+<script src="../_static/scripts/pydata-sphinx-theme.js?digest=5b4479735964841361fd"></script>
 
   <footer class="bd-footer">
   </footer>

diff --git a/command_line.automatic_docs.html b/command_line.automatic_docs.html
@@ -3,7 +3,7 @@
 <!DOCTYPE html>
 
 
-<html lang="en" >
+<html lang="en" data-content_root="" >
 
   <head>
     <meta charset="utf-8" />
@@ -18,12 +18,12 @@
   </script>
 
   <!-- Loaded before other Sphinx assets -->
-  <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/styles/theme.css?digest=5b4479735964841361fd" rel="stylesheet" />
+<link href="_static/styles/bootstrap.css?digest=5b4479735964841361fd" rel="stylesheet" />
+<link href="_static/styles/pydata-sphinx-theme.css?digest=5b4479735964841361fd" rel="stylesheet" />
 
 
-  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=c5ced968eda925caa686" rel="stylesheet" />
+  <link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=5b4479735964841361fd" 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=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>
+  <link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=5b4479735964841361fd" />
+<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=5b4479735964841361fd" />
+  <script src="_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=5b4479735964841361fd"></script>
 
     <script data-url_root="./" id="documentation_options" src="_static/documentation_options.js"></script>
     <script src="_static/jquery.js"></script>
@@ -122,6 +122,7 @@
 
     <div class="sidebar-primary-items__start sidebar-primary__section">
         <div class="sidebar-primary-item">
+
 
 
 <a class="navbar-brand logo" href="index.html">
@@ -317,6 +318,7 @@
 </button>
 
 
+
 <script>
 document.write(`
   <button class="btn btn-sm navbar-btn theme-switch-button" title="light/dark" aria-label="light/dark" data-bs-placement="bottom" data-bs-toggle="tooltip">
@@ -327,6 +329,7 @@
 `);
 </script>
 
+
 <script>
 document.write(`
   <button class="btn btn-sm navbar-btn search-button search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
@@ -930,7 +933,7 @@ <h3>lambda<a class="headerlink" href="#wfl-select-lambda" title="Permalink to th
 
 
                 <footer class="prev-next-footer">
-                  <!-- Previous / next buttons -->
+
 <div class="prev-next-area">
     <a class="left-prev"
        href="workflows.rss.html"
@@ -1008,6 +1011,7 @@ <h3>lambda<a class="headerlink" href="#wfl-select-lambda" title="Permalink to th
 
   <div class="footer-item">
 
+
   </div>
 
   <div class="footer-item">
@@ -1027,8 +1031,8 @@ <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=c5ced968eda925caa686"></script>
-<script src="_static/scripts/pydata-sphinx-theme.js?digest=c5ced968eda925caa686"></script>
+  <script src="_static/scripts/bootstrap.js?digest=5b4479735964841361fd"></script>
+<script src="_static/scripts/pydata-sphinx-theme.js?digest=5b4479735964841361fd"></script>
 
   <footer class="bd-footer">
   </footer>