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seamm committed Jun 30, 2024
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2 changes: 1 addition & 1 deletion .buildinfo
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# 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: 694c394dc439b50eff846ec932a4816b
config: 310c9f8f521895c7931105a3ce858f08
tags: 645f666f9bcd5a90fca523b33c5a78b7
8 changes: 4 additions & 4 deletions _modules/forcefield_step/forcefield.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>forcefield_step.forcefield &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>forcefield_step.forcefield &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
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<script src="../../_static/documentation_options.js?v=570413cc"></script>
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Expand Down Expand Up @@ -766,8 +766,8 @@ <h1>Source code for forcefield_step.forcefield</h1><div class="highlight"><pre>

<span class="n">ff_file</span> <span class="o">=</span> <span class="n">P</span><span class="p">[</span><span class="s2">&quot;forcefield_file&quot;</span><span class="p">]</span>
<span class="k">if</span> <span class="n">ff_file</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s2">&quot;local:&quot;</span><span class="p">):</span>
<span class="n">ff_file</span> <span class="o">=</span> <span class="n">ff_file</span><span class="p">[</span><span class="mi">6</span><span class="p">:]</span>
<span class="n">uri</span> <span class="o">=</span> <span class="sa">f</span><span class="s2">&quot;data:Forcefields/</span><span class="si">{</span><span class="n">ff_file</span><span class="si">}</span><span class="s2">&quot;</span>
<span class="n">ff_file</span> <span class="o">=</span> <span class="s2">&quot;Forcefields/&quot;</span> <span class="o">+</span> <span class="n">ff_file</span><span class="p">[</span><span class="mi">6</span><span class="p">:]</span>
<span class="n">uri</span> <span class="o">=</span> <span class="sa">f</span><span class="s2">&quot;data:</span><span class="si">{</span><span class="n">ff_file</span><span class="si">}</span><span class="s2">&quot;</span>
<span class="n">path</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">find_data_file</span><span class="p">(</span><span class="n">ff_file</span><span class="p">)</span>
<span class="n">result</span><span class="o">.</span><span class="n">append</span><span class="p">((</span><span class="n">uri</span><span class="p">,</span> <span class="n">path</span><span class="p">))</span>
<span class="k">else</span><span class="p">:</span>
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4 changes: 2 additions & 2 deletions _modules/forcefield_step/forcefield_parameters.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>forcefield_step.forcefield_parameters &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>forcefield_step.forcefield_parameters &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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4 changes: 2 additions & 2 deletions _modules/forcefield_step/forcefield_step.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>forcefield_step.forcefield_step &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>forcefield_step.forcefield_step &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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4 changes: 2 additions & 2 deletions _modules/forcefield_step/ligpargen.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>forcefield_step.ligpargen &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>forcefield_step.ligpargen &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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4 changes: 2 additions & 2 deletions _modules/forcefield_step/tk_forcefield.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>forcefield_step.tk_forcefield &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>forcefield_step.tk_forcefield &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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<script src="../../_static/clipboard.min.js?v=a7894cd8"></script>
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4 changes: 2 additions & 2 deletions _modules/index.html
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<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Overview: module code &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Overview: module code &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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const DOCUMENTATION_OPTIONS = {
VERSION: '2024.6.29.1',
VERSION: '2024.6.30',
LANGUAGE: 'en',
COLLAPSE_INDEX: false,
BUILDER: 'html',
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4 changes: 2 additions & 2 deletions api/forcefield_step.html
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>forcefield_step package &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>forcefield_step package &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>API Documentation &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>API Documentation &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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4 changes: 2 additions & 2 deletions api/modules.html
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>forcefield_step &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>forcefield_step &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
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4 changes: 2 additions & 2 deletions authors.html
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>Development Lead &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Development Lead &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>Contributing &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Contributing &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>Developer Documentation &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Developer Documentation &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
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4 changes: 2 additions & 2 deletions developer_guide/installation.html
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>Installation &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Installation &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
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<title>SEAMM Forcefield Plug-in &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>SEAMM Forcefield Plug-in &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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<title>Usage &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Usage &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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<head>
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<title>Index &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Index &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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4 changes: 2 additions & 2 deletions getting_started/index.html
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<title>Getting Started &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Getting Started &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>History &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>History &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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<section id="history">
<h1>History<a class="headerlink" href="#history" title="Link to this heading">#</a></h1>
<p>2024.6.30 – Bugfix: Error submitting jobs with local forcefield files.</p>
<dl class="simple">
<dt>2024.6.29 – Bugfix: factor of 2 for dihedrals and impropers in ligpargen</dt><dd><ul class="simple">
<li><p>The ligpargen tool was missing a factor of 2 in the dihedral and improper parameters.</p></li>
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>Forcefield Step &#8212; SEAMM Forcefield Plug-in 2024.6.29.1 documentation</title>
<title>Forcefield Step &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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<title>Python Module Index &#8212; SEAMM Forcefield Plug-in 2024.6.30 documentation</title>



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