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 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
-config: 4c0a59c9c313036a6175c08aac00344b
+config: 08c9dca4d1441e69552430980fb76f53
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_static/documentation_options.js

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 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
-    VERSION: '1.4.1',
+    VERSION: '1.4.2',
     LANGUAGE: 'en',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',

citing.html

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   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.17.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>How to Cite &mdash; flare 1.4.1 documentation</title>
+  <title>How to Cite &mdash; flare 1.4.2 documentation</title>
       <link rel="stylesheet" type="text/css" href="_static/pygments.css" />
       <link rel="stylesheet" type="text/css" href="_static/css/theme.css" />
 

contribute/contribute.html

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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>How To Contribute &mdash; flare 1.4.1 documentation</title>
+  <title>How To Contribute &mdash; flare 1.4.2 documentation</title>
       <link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
       <link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
 

contribute/standards.html

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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Code Standards &mdash; flare 1.4.1 documentation</title>
+  <title>Code Standards &mdash; flare 1.4.2 documentation</title>
       <link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
       <link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
 

contribute/workflow.html

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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Git Workflow &mdash; flare 1.4.1 documentation</title>
+  <title>Git Workflow &mdash; flare 1.4.2 documentation</title>
       <link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
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faqs.html

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-  <title>Frequently Asked Questions &mdash; flare 1.4.1 documentation</title>
+  <title>Frequently Asked Questions &mdash; flare 1.4.2 documentation</title>
       <link rel="stylesheet" type="text/css" href="_static/pygments.css" />
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flare/bffs/bffs.html

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-  <title>Bayesian Force Fields &mdash; flare 1.4.1 documentation</title>
+  <title>Bayesian Force Fields &mdash; flare 1.4.2 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../_static/pygments.css" />
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flare/bffs/gp/calculator.html

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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>FLARE ASE Calculator &mdash; flare 1.4.1 documentation</title>
+  <title>FLARE ASE Calculator &mdash; flare 1.4.2 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
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@@ -102,53 +102,8 @@
           <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
            <div itemprop="articleBody">
 
-  <section id="module-flare.bffs.gp.calculator">
-<span id="flare-ase-calculator"></span><h1>FLARE ASE Calculator<a class="headerlink" href="#module-flare.bffs.gp.calculator" title="Permalink to this heading"></a></h1>
-<p><a class="reference internal" href="#flare.bffs.gp.calculator.FLARE_Calculator" title="flare.bffs.gp.calculator.FLARE_Calculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">FLARE_Calculator</span></code></a> is a calculator compatible with <cite>ASE</cite>.
-You can build up <cite>ASE Atoms</cite> for your atomic structure, and use <cite>get_forces</cite>,
-<cite>get_potential_energy</cite> as general <cite>ASE Calculators</cite>, and use it in
-<cite>ASE Molecular Dynamics</cite> and our <cite>ASE OTF</cite> training module. For the usage
-users can refer to <a class="reference external" href="https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html">ASE Calculator module</a>
-and <a class="reference external" href="https://wiki.fysik.dtu.dk/ase/ase/atoms.html#adding-a-calculator">ASE Calculator tutorial</a>.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="flare.bffs.gp.calculator.FLARE_Calculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">flare.bffs.gp.calculator.</span></span><span class="sig-name descname"><span class="pre">FLARE_Calculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#flare.bffs.gp.calculator.FLARE_Calculator" title="Permalink to this definition"></a></dt>
-<dd><p>Build FLARE as an ASE Calculator, which is compatible with ASE Atoms and
-Molecular Dynamics.
-:Parameters: * <strong>gp_model</strong> (<em>GaussianProcess</em>) – FLARE’s Gaussian process object</p>
-<blockquote>
-<div><ul class="simple">
-<li><p><strong>mgp_model</strong> (<em>MappedGaussianProcess</em>) – FLARE’s Mapped Gaussian Process
-object. <cite>None</cite> by default. MGP will only be used if <cite>use_mapping</cite>
-is set to True.</p></li>
-<li><p><strong>par</strong> (<em>Bool</em>) – set to <cite>True</cite> if parallelize the prediction. <cite>False</cite> by
-default.</p></li>
-<li><p><strong>use_mapping</strong> (<em>Bool</em>) – set to <cite>True</cite> if use MGP for prediction. <cite>False</cite>
-by default.</p></li>
-</ul>
-</div></blockquote>
-<dl class="py method">
-<dt class="sig sig-object py" id="flare.bffs.gp.calculator.FLARE_Calculator.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system_changes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">ase.calculators.calculator.all_changes</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#flare.bffs.gp.calculator.FLARE_Calculator.calculate" title="Permalink to this definition"></a></dt>
-<dd><dl class="simple">
-<dt>Calculate properties including: energy, local energies, forces,</dt><dd><p>stress, uncertainties.</p>
-</dd>
-</dl>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters</dt>
-<dd class="field-odd"><p><strong>atoms</strong> (<em>FLARE_Atoms</em>) – FLARE_Atoms object</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="flare.bffs.gp.calculator.FLARE_Calculator.implemented_properties">
-<span class="sig-name descname"><span class="pre">implemented_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">List</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">['energy',</span> <span class="pre">'forces',</span> <span class="pre">'stress',</span> <span class="pre">'stds']</span></em><a class="headerlink" href="#flare.bffs.gp.calculator.FLARE_Calculator.implemented_properties" title="Permalink to this definition"></a></dt>
-<dd><p>Properties calculator can handle (energy, forces, …)</p>
-</dd></dl>
-
-</dd></dl>
-
+  <section id="flare-ase-calculator">
+<h1>FLARE ASE Calculator<a class="headerlink" href="#flare-ase-calculator" title="Permalink to this heading"></a></h1>
 </section>