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MolSSI · Sep 9, 2023 · 61a99e5 · 61a99e5
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diff --git a/.buildinfo b/.buildinfo
@@ -1,4 +1,4 @@
 # 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: 41682f5a8224bf1f4f9457cfd63f6036
+config: 7faa2f4607aeeda0ec2a285c18cf72ea
 tags: 645f666f9bcd5a90fca523b33c5a78b7
diff --git a/_modules/index.html b/_modules/index.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>Overview: module code &mdash; QCEngine 0+untagged.1.gcbec059 documentation</title>
+  <title>Overview: module code &mdash; QCEngine 0+untagged.1.g1b27a14 documentation</title>
       <link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../_static/graphviz.css" type="text/css" />
@@ -12,11 +12,11 @@
     <script src="../_static/js/html5shiv.min.js"></script>
   <![endif]-->
 
-        <script src="../_static/jquery.js"></script>
-        <script src="../_static/_sphinx_javascript_frameworks_compat.js"></script>
-        <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
-        <script src="../_static/doctools.js"></script>
-        <script src="../_static/sphinx_highlight.js"></script>
+        <script src="../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js?v=b0704a97"></script>
+        <script src="../_static/doctools.js?v=888ff710"></script>
+        <script src="../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
@@ -49,7 +49,7 @@
             QCEngine
           </a>
               <div class="version">
-                0+untagged.1.gcbec059
+                0+untagged.1.g1b27a14
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diff --git a/_modules/qcelemental/models/results.html b/_modules/qcelemental/models/results.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>qcelemental.models.results &mdash; QCEngine 0+untagged.1.gcbec059 documentation</title>
+  <title>qcelemental.models.results &mdash; QCEngine 0+untagged.1.g1b27a14 documentation</title>
       <link rel="stylesheet" href="../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/graphviz.css" type="text/css" />
@@ -12,11 +12,11 @@
     <script src="../../../_static/js/html5shiv.min.js"></script>
   <![endif]-->
 
-        <script src="../../../_static/jquery.js"></script>
-        <script src="../../../_static/_sphinx_javascript_frameworks_compat.js"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
-        <script src="../../../_static/doctools.js"></script>
-        <script src="../../../_static/sphinx_highlight.js"></script>
+        <script src="../../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b0704a97"></script>
+        <script src="../../../_static/doctools.js?v=888ff710"></script>
+        <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../../genindex.html" />
     <link rel="search" title="Search" href="../../../search.html" />
@@ -49,7 +49,7 @@
             QCEngine
           </a>
               <div class="version">
-                0+untagged.1.gcbec059
+                0+untagged.1.g1b27a14
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">

diff --git a/_modules/qcengine/compute.html b/_modules/qcengine/compute.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>qcengine.compute &mdash; QCEngine 0+untagged.1.gcbec059 documentation</title>
+  <title>qcengine.compute &mdash; QCEngine 0+untagged.1.g1b27a14 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/graphviz.css" type="text/css" />
@@ -12,11 +12,11 @@
     <script src="../../_static/js/html5shiv.min.js"></script>
   <![endif]-->
 
-        <script src="../../_static/jquery.js"></script>
-        <script src="../../_static/_sphinx_javascript_frameworks_compat.js"></script>
-        <script data-url_root="../../" id="documentation_options" src="../../_static/documentation_options.js"></script>
-        <script src="../../_static/doctools.js"></script>
-        <script src="../../_static/sphinx_highlight.js"></script>
+        <script src="../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script data-url_root="../../" id="documentation_options" src="../../_static/documentation_options.js?v=b0704a97"></script>
+        <script src="../../_static/doctools.js?v=888ff710"></script>
+        <script src="../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../genindex.html" />
     <link rel="search" title="Search" href="../../search.html" />
@@ -49,7 +49,7 @@
             QCEngine
           </a>
               <div class="version">
-                0+untagged.1.gcbec059
+                0+untagged.1.g1b27a14
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">

diff --git a/_modules/qcengine/config.html b/_modules/qcengine/config.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>qcengine.config &mdash; QCEngine 0+untagged.1.gcbec059 documentation</title>
+  <title>qcengine.config &mdash; QCEngine 0+untagged.1.g1b27a14 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/graphviz.css" type="text/css" />
@@ -12,11 +12,11 @@
     <script src="../../_static/js/html5shiv.min.js"></script>
   <![endif]-->
 
-        <script src="../../_static/jquery.js"></script>
-        <script src="../../_static/_sphinx_javascript_frameworks_compat.js"></script>
-        <script data-url_root="../../" id="documentation_options" src="../../_static/documentation_options.js"></script>
-        <script src="../../_static/doctools.js"></script>
-        <script src="../../_static/sphinx_highlight.js"></script>
+        <script src="../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script data-url_root="../../" id="documentation_options" src="../../_static/documentation_options.js?v=b0704a97"></script>
+        <script src="../../_static/doctools.js?v=888ff710"></script>
+        <script src="../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../genindex.html" />
     <link rel="search" title="Search" href="../../search.html" />
@@ -49,7 +49,7 @@
             QCEngine
           </a>
               <div class="version">
-                0+untagged.1.gcbec059
+                0+untagged.1.g1b27a14
               </div>
 <div role="search">
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@@ -368,11 +368,9 @@ <h1>Source code for qcengine.config</h1><div class="highlight"><pre>
 <span class="w">    </span><span class="sd">&quot;&quot;&quot;Collects local environment variable values into ``data`` for any keys with RHS starting with ``$``.&quot;&quot;&quot;</span>
     <span class="n">ret</span> <span class="o">=</span> <span class="p">{}</span>
     <span class="k">for</span> <span class="n">k</span><span class="p">,</span> <span class="n">var</span> <span class="ow">in</span> <span class="n">data</span><span class="o">.</span><span class="n">items</span><span class="p">():</span>
-        <span class="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">var</span><span class="p">,</span> <span class="nb">str</span><span class="p">)</span> <span class="ow">and</span> <span class="n">var</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s2">&quot;$&quot;</span><span class="p">):</span>
-            <span class="n">var</span> <span class="o">=</span> <span class="n">var</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s2">&quot;$&quot;</span><span class="p">,</span> <span class="s2">&quot;&quot;</span><span class="p">,</span> <span class="mi">1</span><span class="p">)</span>
-            <span class="k">if</span> <span class="n">var</span> <span class="ow">in</span> <span class="n">os</span><span class="o">.</span><span class="n">environ</span><span class="p">:</span>
-                <span class="n">var</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">environ</span><span class="p">[</span><span class="n">var</span><span class="p">]</span>
-            <span class="k">else</span><span class="p">:</span>
+        <span class="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">var</span><span class="p">,</span> <span class="nb">str</span><span class="p">):</span>
+            <span class="n">var</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">expanduser</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">expandvars</span><span class="p">(</span><span class="n">var</span><span class="p">))</span>
+            <span class="k">if</span> <span class="n">var</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="s2">&quot;$&quot;</span><span class="p">):</span>
                 <span class="n">var</span> <span class="o">=</span> <span class="kc">None</span>
 
         <span class="n">ret</span><span class="p">[</span><span class="n">k</span><span class="p">]</span> <span class="o">=</span> <span class="n">var</span>
@@ -402,7 +400,7 @@ <h1>Source code for qcengine.config</h1><div class="highlight"><pre>
         <span class="n">task_config</span> <span class="o">=</span> <span class="p">{}</span>
 
     <span class="n">task_config_env</span> <span class="o">=</span> <span class="n">read_qcengine_task_environment</span><span class="p">()</span>
-    <span class="n">task_config</span> <span class="o">=</span> <span class="p">{</span><span class="o">**</span><span class="n">task_config_env</span><span class="p">,</span> <span class="o">**</span><span class="n">task_config</span><span class="p">}</span>
+    <span class="n">task_config</span> <span class="o">=</span> <span class="p">{</span><span class="o">**</span><span class="n">task_config_env</span><span class="p">,</span> <span class="o">**</span><span class="n">parse_environment</span><span class="p">(</span><span class="n">task_config</span><span class="p">)}</span>
 
     <span class="n">config</span> <span class="o">=</span> <span class="p">{}</span>
 

diff --git a/_modules/qcengine/mdi_server.html b/_modules/qcengine/mdi_server.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>qcengine.mdi_server &mdash; QCEngine 0+untagged.1.gcbec059 documentation</title>
+  <title>qcengine.mdi_server &mdash; QCEngine 0+untagged.1.g1b27a14 documentation</title>
       <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../_static/graphviz.css" type="text/css" />
@@ -12,11 +12,11 @@
     <script src="../../_static/js/html5shiv.min.js"></script>
   <![endif]-->
 
-        <script src="../../_static/jquery.js"></script>
-        <script src="../../_static/_sphinx_javascript_frameworks_compat.js"></script>
-        <script data-url_root="../../" id="documentation_options" src="../../_static/documentation_options.js"></script>
-        <script src="../../_static/doctools.js"></script>
-        <script src="../../_static/sphinx_highlight.js"></script>
+        <script src="../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script data-url_root="../../" id="documentation_options" src="../../_static/documentation_options.js?v=b0704a97"></script>
+        <script src="../../_static/doctools.js?v=888ff710"></script>
+        <script src="../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../genindex.html" />
     <link rel="search" title="Search" href="../../search.html" />
@@ -49,7 +49,7 @@
             QCEngine
           </a>
               <div class="version">
-                0+untagged.1.gcbec059
+                0+untagged.1.g1b27a14
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   <form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">

diff --git a/_modules/qcengine/procedures/base.html b/_modules/qcengine/procedures/base.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>qcengine.procedures.base &mdash; QCEngine 0+untagged.1.gcbec059 documentation</title>
+  <title>qcengine.procedures.base &mdash; QCEngine 0+untagged.1.g1b27a14 documentation</title>
       <link rel="stylesheet" href="../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/graphviz.css" type="text/css" />
@@ -12,11 +12,11 @@
     <script src="../../../_static/js/html5shiv.min.js"></script>
   <![endif]-->
 
-        <script src="../../../_static/jquery.js"></script>
-        <script src="../../../_static/_sphinx_javascript_frameworks_compat.js"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
-        <script src="../../../_static/doctools.js"></script>
-        <script src="../../../_static/sphinx_highlight.js"></script>
+        <script src="../../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b0704a97"></script>
+        <script src="../../../_static/doctools.js?v=888ff710"></script>
+        <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../../genindex.html" />
     <link rel="search" title="Search" href="../../../search.html" />
@@ -49,7 +49,7 @@
             QCEngine
           </a>
               <div class="version">
-                0+untagged.1.gcbec059
+                0+untagged.1.g1b27a14
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">

diff --git a/_modules/qcengine/programs/base.html b/_modules/qcengine/programs/base.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>qcengine.programs.base &mdash; QCEngine 0+untagged.1.gcbec059 documentation</title>
+  <title>qcengine.programs.base &mdash; QCEngine 0+untagged.1.g1b27a14 documentation</title>
       <link rel="stylesheet" href="../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/graphviz.css" type="text/css" />
@@ -12,11 +12,11 @@
     <script src="../../../_static/js/html5shiv.min.js"></script>
   <![endif]-->
 
-        <script src="../../../_static/jquery.js"></script>
-        <script src="../../../_static/_sphinx_javascript_frameworks_compat.js"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
-        <script src="../../../_static/doctools.js"></script>
-        <script src="../../../_static/sphinx_highlight.js"></script>
+        <script src="../../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b0704a97"></script>
+        <script src="../../../_static/doctools.js?v=888ff710"></script>
+        <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../../genindex.html" />
     <link rel="search" title="Search" href="../../../search.html" />
@@ -49,7 +49,7 @@
             QCEngine
           </a>
               <div class="version">
-                0+untagged.1.gcbec059
+                0+untagged.1.g1b27a14
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">

diff --git a/_modules/qcengine/programs/model.html b/_modules/qcengine/programs/model.html
@@ -3,7 +3,7 @@
 <head>
   <meta charset="utf-8" />
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>qcengine.programs.model &mdash; QCEngine 0+untagged.1.gcbec059 documentation</title>
+  <title>qcengine.programs.model &mdash; QCEngine 0+untagged.1.g1b27a14 documentation</title>
       <link rel="stylesheet" href="../../../_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="../../../_static/graphviz.css" type="text/css" />
@@ -12,11 +12,11 @@
     <script src="../../../_static/js/html5shiv.min.js"></script>
   <![endif]-->
 
-        <script src="../../../_static/jquery.js"></script>
-        <script src="../../../_static/_sphinx_javascript_frameworks_compat.js"></script>
-        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
-        <script src="../../../_static/doctools.js"></script>
-        <script src="../../../_static/sphinx_highlight.js"></script>
+        <script src="../../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js?v=b0704a97"></script>
+        <script src="../../../_static/doctools.js?v=888ff710"></script>
+        <script src="../../../_static/sphinx_highlight.js?v=4825356b"></script>
     <script src="../../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../../genindex.html" />
     <link rel="search" title="Search" href="../../../search.html" />
@@ -49,7 +49,7 @@
             QCEngine
           </a>
               <div class="version">
-                0+untagged.1.gcbec059
+                0+untagged.1.g1b27a14
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">