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materialsproject · Feb 13, 2022 · 5b55640 · 5b55640
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diff --git a/custodian/__init__.py b/custodian/__init__.py
@@ -4,6 +4,6 @@
 """
 
 __author__ = "Shyue Ping Ong, William Davidson Richards, Stephen Dacek, Xiaohui Qu, Matthew Horton, Samuel M. Blau"
-__version__ = "2022.1.17"
+__version__ = "2022.2.13"
 
 from .custodian import Custodian
diff --git a/docs/_modules/custodian/ansible/actions.html b/docs/_modules/custodian/ansible/actions.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.ansible.actions &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.ansible.actions &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../../_static/flasky.css" />
     <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.ansible.actions</a></li> 
       </ul>

diff --git a/docs/_modules/custodian/ansible/interpreter.html b/docs/_modules/custodian/ansible/interpreter.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.ansible.interpreter &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.ansible.interpreter &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../../_static/flasky.css" />
     <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.ansible.interpreter</a></li> 
       </ul>

diff --git a/docs/_modules/custodian/cli/cstdn.html b/docs/_modules/custodian/cli/cstdn.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.cli.cstdn &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.cli.cstdn &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../../_static/flasky.css" />
     <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.cli.cstdn</a></li> 
       </ul>

diff --git a/docs/_modules/custodian/custodian.html b/docs/_modules/custodian/custodian.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.custodian &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.custodian &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../_static/flasky.css" />
     <script data-url_root="../../" id="documentation_options" src="../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.custodian</a></li> 
       </ul>

diff --git a/docs/_modules/custodian/feff/jobs.html b/docs/_modules/custodian/feff/jobs.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.feff.jobs &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.feff.jobs &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../../_static/flasky.css" />
     <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.feff.jobs</a></li> 
       </ul>

diff --git a/docs/_modules/custodian/lobster/jobs.html b/docs/_modules/custodian/lobster/jobs.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.lobster.jobs &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.lobster.jobs &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../../_static/flasky.css" />
     <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.lobster.jobs</a></li> 
       </ul>
@@ -60,7 +60,7 @@ <h1>Source code for custodian.lobster.jobs</h1><div class="highlight"><pre>
 
 <span class="kn">from</span> <span class="nn">custodian.custodian</span> <span class="kn">import</span> <span class="n">Job</span>
 
-<span class="n">__author__</span> <span class="o">=</span> <span class="s2">&quot;Janine George, Guido Petretto&quot;</span>
+<span class="n">__author__</span> <span class="o">=</span> <span class="s2">&quot;Janine George, Guido Petretto,Aakash Naik&quot;</span>
 <span class="n">__copyright__</span> <span class="o">=</span> <span class="s2">&quot;Copyright 2020, The Materials Project&quot;</span>
 <span class="n">__version__</span> <span class="o">=</span> <span class="s2">&quot;0.1&quot;</span>
 <span class="n">__maintainer__</span> <span class="o">=</span> <span class="s2">&quot;Janine George&quot;</span>
@@ -79,7 +79,13 @@ <h1>Source code for custodian.lobster.jobs</h1><div class="highlight"><pre>
     <span class="s2">&quot;ICOOPLIST.lobster&quot;</span><span class="p">,</span>
     <span class="s2">&quot;lobster.out&quot;</span><span class="p">,</span>
     <span class="s2">&quot;projectionData.lobster&quot;</span><span class="p">,</span>
+    <span class="s2">&quot;MadelungEnergies.lobster&quot;</span><span class="p">,</span>
+    <span class="s2">&quot;SitePotentials.lobster&quot;</span><span class="p">,</span>
+    <span class="s2">&quot;bandOverlaps.lobster&quot;</span><span class="p">,</span>
+    <span class="s2">&quot;ICOBILIST.lobster&quot;</span><span class="p">,</span>
+    <span class="s2">&quot;COBICAR.lobster&quot;</span><span class="p">,</span>
 <span class="p">]</span>
+<span class="n">FW_FILES</span> <span class="o">=</span> <span class="p">[</span><span class="s2">&quot;custodian.json&quot;</span><span class="p">,</span> <span class="s2">&quot;FW.json&quot;</span><span class="p">,</span> <span class="s2">&quot;FW_submit.script&quot;</span><span class="p">]</span>
 
 <span class="n">logger</span> <span class="o">=</span> <span class="n">logging</span><span class="o">.</span><span class="n">getLogger</span><span class="p">(</span><span class="vm">__name__</span><span class="p">)</span>
 
@@ -149,6 +155,9 @@ <h1>Source code for custodian.lobster.jobs</h1><div class="highlight"><pre>
             <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">backup</span><span class="p">:</span>
                 <span class="k">if</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">exists</span><span class="p">(</span><span class="s2">&quot;lobsterin.orig&quot;</span><span class="p">):</span>
                     <span class="n">compress_file</span><span class="p">(</span><span class="s2">&quot;lobsterin.orig&quot;</span><span class="p">,</span> <span class="n">compression</span><span class="o">=</span><span class="s2">&quot;gz&quot;</span><span class="p">)</span>
+            <span class="k">for</span> <span class="n">file</span> <span class="ow">in</span> <span class="n">FW_FILES</span><span class="p">:</span>
+                <span class="k">if</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">exists</span><span class="p">(</span><span class="n">file</span><span class="p">):</span>
+                    <span class="n">compress_file</span><span class="p">(</span><span class="n">file</span><span class="p">,</span> <span class="n">compression</span><span class="o">=</span><span class="s2">&quot;gz&quot;</span><span class="p">)</span>
             <span class="k">for</span> <span class="n">file</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">add_files_to_gzip</span><span class="p">:</span>
                 <span class="n">compress_file</span><span class="p">(</span><span class="n">file</span><span class="p">,</span> <span class="n">compression</span><span class="o">=</span><span class="s2">&quot;gz&quot;</span><span class="p">)</span></div></div>
 </pre></div>

diff --git a/docs/_modules/custodian/nwchem/jobs.html b/docs/_modules/custodian/nwchem/jobs.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.nwchem.jobs &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.nwchem.jobs &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../../_static/flasky.css" />
     <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.nwchem.jobs</a></li> 
       </ul>

diff --git a/docs/_modules/custodian/qchem/utils.html b/docs/_modules/custodian/qchem/utils.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.qchem.utils &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.qchem.utils &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../../_static/flasky.css" />
     <script data-url_root="../../../" id="documentation_options" src="../../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.qchem.utils</a></li> 
       </ul>
@@ -69,7 +69,7 @@ <h1>Source code for custodian.qchem.utils</h1><div class="highlight"><pre>
 <span class="sd">    reversed_direction (bool): If True, then perturb in direction opposite of frequency modes.</span>
 
 <span class="sd">    &quot;&quot;&quot;</span>
-    <span class="n">max_dis</span> <span class="o">=</span> <span class="nb">max</span><span class="p">(</span><span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="nb">sum</span><span class="p">(</span><span class="n">x</span> <span class="o">**</span> <span class="mi">2</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">vec</span><span class="p">))</span> <span class="k">for</span> <span class="n">vec</span> <span class="ow">in</span> <span class="n">negative_freq_vecs</span><span class="p">)</span>
+    <span class="n">max_dis</span> <span class="o">=</span> <span class="nb">max</span><span class="p">(</span><span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="nb">sum</span><span class="p">(</span><span class="n">x</span><span class="o">**</span><span class="mi">2</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">vec</span><span class="p">))</span> <span class="k">for</span> <span class="n">vec</span> <span class="ow">in</span> <span class="n">negative_freq_vecs</span><span class="p">)</span>
     <span class="n">scale</span> <span class="o">=</span> <span class="n">molecule_perturb_scale</span> <span class="o">/</span> <span class="n">max_dis</span>
     <span class="n">normalized_vecs</span> <span class="o">=</span> <span class="p">[[</span><span class="n">x</span> <span class="o">*</span> <span class="n">scale</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">vec</span><span class="p">]</span> <span class="k">for</span> <span class="n">vec</span> <span class="ow">in</span> <span class="n">negative_freq_vecs</span><span class="p">]</span>
     <span class="n">direction</span> <span class="o">=</span> <span class="mf">1.0</span>

diff --git a/docs/_modules/custodian/utils.html b/docs/_modules/custodian/utils.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>custodian.utils &#8212; custodian 2022.1.17 documentation</title>
+    <title>custodian.utils &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../../_static/flasky.css" />
     <script data-url_root="../../" id="documentation_options" src="../../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
           <li class="nav-item nav-item-1"><a href="../index.html" accesskey="U">Module code</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">custodian.utils</a></li> 
       </ul>

diff --git a/docs/_modules/index.html b/docs/_modules/index.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>Overview: module code &#8212; custodian 2022.1.17 documentation</title>
+    <title>Overview: module code &#8212; custodian 2022.2.13 documentation</title>
     <link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
     <link rel="stylesheet" type="text/css" href="../_static/flasky.css" />
     <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
@@ -36,7 +36,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="../py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="../index.html">custodian 2022.1.17 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../index.html">custodian 2022.2.13 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Overview: module code</a></li> 
       </ul>
     </div>  
@@ -49,25 +49,13 @@ <h3>Navigation</h3>
   <h1>All modules for which code is available</h1>
 <ul><li><a href="custodian/ansible/actions.html">custodian.ansible.actions</a></li>
 <li><a href="custodian/ansible/interpreter.html">custodian.ansible.interpreter</a></li>
-<li><a href="custodian/cli/converge_geometry.html">custodian.cli.converge_geometry</a></li>
-<li><a href="custodian/cli/converge_kpoints.html">custodian.cli.converge_kpoints</a></li>
 <li><a href="custodian/cli/cstdn.html">custodian.cli.cstdn</a></li>
-<li><a href="custodian/cli/run_nwchem.html">custodian.cli.run_nwchem</a></li>
-<li><a href="custodian/cli/run_vasp.html">custodian.cli.run_vasp</a></li>
 <li><a href="custodian/custodian.html">custodian.custodian</a></li>
-<li><a href="custodian/feff/handlers.html">custodian.feff.handlers</a></li>
-<li><a href="custodian/feff/interpreter.html">custodian.feff.interpreter</a></li>
 <li><a href="custodian/feff/jobs.html">custodian.feff.jobs</a></li>
-<li><a href="custodian/lobster/handlers.html">custodian.lobster.handlers</a></li>
 <li><a href="custodian/lobster/jobs.html">custodian.lobster.jobs</a></li>
-<li><a href="custodian/nwchem/handlers.html">custodian.nwchem.handlers</a></li>
 <li><a href="custodian/nwchem/jobs.html">custodian.nwchem.jobs</a></li>
 <li><a href="custodian/qchem/utils.html">custodian.qchem.utils</a></li>
 <li><a href="custodian/utils.html">custodian.utils</a></li>
-<li><a href="custodian/vasp/handlers.html">custodian.vasp.handlers</a></li>
-<li><a href="custodian/vasp/interpreter.html">custodian.vasp.interpreter</a></li>
-<li><a href="custodian/vasp/jobs.html">custodian.vasp.jobs</a></li>
-<li><a href="custodian/vasp/validators.html">custodian.vasp.validators</a></li>
 </ul>
 
             <div class="clearer"></div>