Update to v1.0.1

hackingmaterials · Aug 9, 2021 · 43a347a · 43a347a
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diff --git a/atomate/__init__.py b/atomate/__init__.py
@@ -1 +1 @@
-__version__ = "1.0.0"
+__version__ = "1.0.1"
diff --git a/docs/_sources/atomate.vasp.firetasks.rst.txt b/docs/_sources/atomate.vasp.firetasks.rst.txt
@@ -12,6 +12,22 @@ Subpackages
 Submodules
 ----------
 
+atomate.vasp.firetasks.approx\_neb\_dynamic\_tasks module
+---------------------------------------------------------
+
+.. automodule:: atomate.vasp.firetasks.approx_neb_dynamic_tasks
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
+atomate.vasp.firetasks.approx\_neb\_tasks module
+------------------------------------------------
+
+.. automodule:: atomate.vasp.firetasks.approx_neb_tasks
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
 atomate.vasp.firetasks.electrode\_tasks module
 ----------------------------------------------
 

diff --git a/docs/_sources/atomate.vasp.fireworks.rst.txt b/docs/_sources/atomate.vasp.fireworks.rst.txt
@@ -4,6 +4,22 @@ atomate.vasp.fireworks package
 Submodules
 ----------
 
+atomate.vasp.fireworks.approx\_neb module
+-----------------------------------------
+
+.. automodule:: atomate.vasp.fireworks.approx_neb
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
+atomate.vasp.fireworks.approx\_neb\_dynamic module
+--------------------------------------------------
+
+.. automodule:: atomate.vasp.fireworks.approx_neb_dynamic
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
 atomate.vasp.fireworks.core module
 ----------------------------------
 

diff --git a/docs/_sources/atomate.vasp.workflows.base.rst.txt b/docs/_sources/atomate.vasp.workflows.base.rst.txt
@@ -12,6 +12,14 @@ atomate.vasp.workflows.base.adsorption module
    :undoc-members:
    :show-inheritance:
 
+atomate.vasp.workflows.base.approx\_neb module
+----------------------------------------------
+
+.. automodule:: atomate.vasp.workflows.base.approx_neb
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
 atomate.vasp.workflows.base.bulk\_modulus module
 ------------------------------------------------
 

diff --git a/docs/_sources/atomate.vasp.workflows.tests.rst.txt b/docs/_sources/atomate.vasp.workflows.tests.rst.txt
@@ -12,6 +12,14 @@ atomate.vasp.workflows.tests.test\_adsorbate\_workflow module
    :undoc-members:
    :show-inheritance:
 
+atomate.vasp.workflows.tests.test\_approx\_neb\_workflow module
+---------------------------------------------------------------
+
+.. automodule:: atomate.vasp.workflows.tests.test_approx_neb_workflow
+   :members:
+   :undoc-members:
+   :show-inheritance:
+
 atomate.vasp.workflows.tests.test\_bulk\_modulus\_workflow module
 -----------------------------------------------------------------
 

diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js
@@ -1,6 +1,6 @@
 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
-    VERSION: '1.0.0',
+    VERSION: '1.0.1',
     LANGUAGE: 'None',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',

diff --git a/docs/advanced_stores.html b/docs/advanced_stores.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>Advanced Storage Stratagies &#8212; atomate 1.0.0 documentation</title>
+    <title>Advanced Storage Stratagies &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Advanced Storage Stratagies</a></li> 
       </ul>
     </div>  
@@ -151,7 +151,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Advanced Storage Stratagies</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.common.firetasks.html b/docs/atomate.common.firetasks.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.common.firetasks package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.common.firetasks package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.common.firetasks package</a></li> 
       </ul>
     </div>  
@@ -777,7 +777,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.common.firetasks package</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.common.firetasks.tests.html b/docs/atomate.common.firetasks.tests.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.common.firetasks.tests package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.common.firetasks.tests package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.common.firetasks.tests package</a></li> 
       </ul>
     </div>  
@@ -160,7 +160,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.common.firetasks.tests package</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.common.html b/docs/atomate.common.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.common package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.common package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.common package</a></li> 
       </ul>
     </div>  
@@ -92,6 +92,23 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this
 </dl>
 </dd></dl>
 
+<dl class="py function">
+<dt id="atomate.common.powerups.add_metadata">
+<code class="sig-prename descclassname">atomate.common.powerups.</code><code class="sig-name descname">add_metadata</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">wf</span></em>, <em class="sig-param"><span class="n">meta_dict</span></em>, <em class="sig-param"><span class="n">fw_name_constraint</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.powerups.add_metadata" title="Permalink to this definition">¶</a></dt>
+<dd><p>Add a metadata dictionary to a Workflow and all its Fireworks. The dictionary
+is merged into the “metadata” key of the Workflow and into the “_spec” key of
+each Firework in the workflow.</p>
+<p>Can be used in combination with add_additional_fields_to_taskdocs to add the
+same set of key-value pairs to Workflows, Fireworks and Tasks collections.</p>
+<dl class="simple">
+<dt>Args:</dt><dd><p>wf (Workflow)
+meta_dict: dictionary of custom metadata</p>
+</dd>
+<dt>Returns:</dt><dd><p>Workflow</p>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py function">
 <dt id="atomate.common.powerups.add_namefile">
 <code class="sig-prename descclassname">atomate.common.powerups.</code><code class="sig-name descname">add_namefile</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">original_wf</span></em>, <em class="sig-param"><span class="n">use_slug</span><span class="o">=</span><span class="default_value">True</span></em><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.powerups.add_namefile" title="Permalink to this definition">¶</a></dt>
@@ -288,7 +305,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.common package</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.common.tests.html b/docs/atomate.common.tests.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.common.tests package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.common.tests package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.common.tests package</a></li> 
       </ul>
     </div>  
@@ -98,7 +98,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.common.tests package</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.feff.firetasks.html b/docs/atomate.feff.firetasks.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.feff.firetasks package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.feff.firetasks package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff.firetasks package</a></li> 
       </ul>
     </div>  
@@ -124,7 +124,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff.firetasks package</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.feff.firetasks.tests.html b/docs/atomate.feff.firetasks.tests.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.feff.firetasks.tests package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.feff.firetasks.tests package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff.firetasks.tests package</a></li> 
       </ul>
     </div>  
@@ -98,7 +98,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff.firetasks.tests package</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.feff.fireworks.html b/docs/atomate.feff.fireworks.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.feff.fireworks package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.feff.fireworks package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff.fireworks package</a></li> 
       </ul>
     </div>  
@@ -112,7 +112,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff.fireworks package</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.feff.fireworks.tests.html b/docs/atomate.feff.fireworks.tests.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.feff.fireworks.tests package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.feff.fireworks.tests package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff.fireworks.tests package</a></li> 
       </ul>
     </div>  
@@ -98,7 +98,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff.fireworks.tests package</a></li> 
       </ul>
     </div>

diff --git a/docs/atomate.feff.html b/docs/atomate.feff.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>atomate.feff package &#8212; atomate 1.0.0 documentation</title>
+    <title>atomate.feff package &#8212; atomate 1.0.1 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff package</a></li> 
       </ul>
     </div>  
@@ -157,7 +157,7 @@ <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">atomate 1.0.0 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 1.0.1 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">atomate.feff package</a></li> 
       </ul>
     </div>