Update to v0.8.5

hackingmaterials · Dec 14, 2018 · 21bc8aa · 21bc8aa
1 parent af62fc3
commit 21bc8aa
Show file tree

Hide file tree

Showing 78 changed files with 555 additions and 5,559 deletions.
diff --git a/atomate/__init__.py b/atomate/__init__.py
@@ -1 +1 @@
-__version__ = "0.8.4"
+__version__ = "0.8.5"
diff --git a/docs/_images/math/3e8656187474a3145c68b42dfc12efc5115aaa82.png b/docs/_images/math/3e8656187474a3145c68b42dfc12efc5115aaa82.png
diff --git a/docs/_images/math/88aec2489da0734cf63c2dd134a1f82301d7edac.png b/docs/_images/math/88aec2489da0734cf63c2dd134a1f82301d7edac.png
diff --git a/docs/_images/math/9a58b114ed330a6575364d3a7d9aacf5e8ec4a19.png b/docs/_images/math/9a58b114ed330a6575364d3a7d9aacf5e8ec4a19.png
diff --git a/docs/_images/math/a7ba23a9afbf7968fd0c491fb943a4f230bb5c7b.png b/docs/_images/math/a7ba23a9afbf7968fd0c491fb943a4f230bb5c7b.png
diff --git a/docs/_images/math/aa0695ba4ffe8720f4922d37f4de70c2db4526cd.png b/docs/_images/math/aa0695ba4ffe8720f4922d37f4de70c2db4526cd.png
diff --git a/docs/_images/math/ac6ca4ed0f613054aed262904cf7f1e5bde0e4d0.png b/docs/_images/math/ac6ca4ed0f613054aed262904cf7f1e5bde0e4d0.png
diff --git a/docs/_images/math/bcf7f63fae58daaf65e375f71190f2462f5914ea.png b/docs/_images/math/bcf7f63fae58daaf65e375f71190f2462f5914ea.png
diff --git a/docs/_images/math/ed2a0cbdcad2bc864a89ae8e66bd25d60f55957d.png b/docs/_images/math/ed2a0cbdcad2bc864a89ae8e66bd25d60f55957d.png
diff --git a/docs/_images/math/fa5bdabe0a7319335db37adb0132122e92375c17.png b/docs/_images/math/fa5bdabe0a7319335db37adb0132122e92375c17.png
diff --git a/docs/_sources/atomate.vasp.fireworks.rst.txt b/docs/_sources/atomate.vasp.fireworks.rst.txt
@@ -12,6 +12,14 @@ atomate.vasp.fireworks.core module
     :undoc-members:
     :show-inheritance:
 
+atomate.vasp.fireworks.nmr module
+---------------------------------
+
+.. automodule:: atomate.vasp.fireworks.nmr
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
 atomate.vasp.fireworks.polarization module
 ------------------------------------------
 

diff --git a/docs/_sources/atomate.vasp.workflows.tests.rst.txt b/docs/_sources/atomate.vasp.workflows.tests.rst.txt
@@ -44,6 +44,14 @@ atomate.vasp.workflows.tests.test\_neb\_workflow module
     :undoc-members:
     :show-inheritance:
 
+atomate.vasp.workflows.tests.test\_nmr module
+---------------------------------------------
+
+.. automodule:: atomate.vasp.workflows.tests.test_nmr
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
 atomate.vasp.workflows.tests.test\_raman\_workflow module
 ---------------------------------------------------------
 

diff --git a/docs/_sources/changelog.rst.txt b/docs/_sources/changelog.rst.txt
@@ -2,6 +2,12 @@
 atomate Changelog
 =================
 
+**v0.8.5**
+
+* add NMR workflow (S. Dwaraknath)
+* surface workflow refactor (J. Montoya)
+* update elasticity package for latest pymatgen (J. Montoya)
+
 **v0.8.4**
 
 * add some QChem functionality! (S. Blau, E. Spotte-Smith)

diff --git a/docs/_sources/installation.rst.txt b/docs/_sources/installation.rst.txt
@@ -127,7 +127,7 @@ Installing atomate includes installation of codes, configuration files, and vari
 Create a Python 3 virtual environment
 =====================================
 
-.. note:: Make sure to create Python 3 environment (ideally Python 3.6 and higher) as recent versions of atomate only support Py3 and higher.
+.. note:: Make sure to create Python 3.6+ environment as recent versions of atomate only support Python 3.6 and higher.
 
 We highly recommended that you organize your installation of the atomate and the other Python codes using a virtual environment (e.g. ``virtualenv`` or similar tool such as anaconda).
 Ultimately, whether you want to use a virtual environment is optional and you don't have to use one if you know what you are doing.

diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js
@@ -1,6 +1,6 @@
 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: '',
-    VERSION: '0.8.4',
+    VERSION: '0.8.5',
     LANGUAGE: 'None',
     COLLAPSE_INDEX: false,
     FILE_SUFFIX: '.html',

diff --git a/docs/atomate.common.firetasks.html b/docs/atomate.common.firetasks.html
@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>atomate.common.firetasks package &#8212; atomate 0.8.4 documentation</title>
+    <title>atomate.common.firetasks package &#8212; atomate 0.8.5 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" 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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -45,7 +45,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Permalink to thi
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="atomate.common.firetasks.tests.html">atomate.common.firetasks.tests package</a><ul>
 <li class="toctree-l2"><a class="reference internal" href="atomate.common.firetasks.tests.html#submodules">Submodules</a></li>
-<li class="toctree-l2"><a class="reference internal" href="atomate.common.firetasks.tests.html#module-atomate.common.firetasks.tests.test_glue_tasks">atomate.common.firetasks.tests.test_glue_tasks module</a></li>
+<li class="toctree-l2"><a class="reference internal" href="atomate.common.firetasks.tests.html#atomate-common-firetasks-tests-test-glue-tasks-module">atomate.common.firetasks.tests.test_glue_tasks module</a></li>
 <li class="toctree-l2"><a class="reference internal" href="atomate.common.firetasks.tests.html#module-atomate.common.firetasks.tests.test_parse_outputs">atomate.common.firetasks.tests.test_parse_outputs module</a></li>
 <li class="toctree-l2"><a class="reference internal" href="atomate.common.firetasks.tests.html#module-atomate.common.firetasks.tests">Module contents</a></li>
 </ul>
@@ -677,7 +677,7 @@ <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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>
 

diff --git a/docs/atomate.common.firetasks.tests.html b/docs/atomate.common.firetasks.tests.html
@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>atomate.common.firetasks.tests package &#8212; atomate 0.8.4 documentation</title>
+    <title>atomate.common.firetasks.tests package &#8212; atomate 0.8.5 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" 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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -42,58 +42,8 @@ <h1>atomate.common.firetasks.tests package<a class="headerlink" href="#atomate-c
 <div class="section" id="submodules">
 <h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this headline">¶</a></h2>
 </div>
-<div class="section" id="module-atomate.common.firetasks.tests.test_glue_tasks">
-<span id="atomate-common-firetasks-tests-test-glue-tasks-module"></span><h2>atomate.common.firetasks.tests.test_glue_tasks module<a class="headerlink" href="#module-atomate.common.firetasks.tests.test_glue_tasks" title="Permalink to this headline">¶</a></h2>
-<dl class="class">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestCopyFilesFromCalcLoc">
-<em class="property">class </em><code class="descclassname">atomate.common.firetasks.tests.test_glue_tasks.</code><code class="descname">TestCopyFilesFromCalcLoc</code><span class="sig-paren">(</span><em>methodName='runTest'</em><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestCopyFilesFromCalcLoc" title="Permalink to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="atomate.utils.html#atomate.utils.testing.AtomateTest" title="atomate.utils.testing.AtomateTest"><code class="xref py py-class docutils literal notranslate"><span class="pre">atomate.utils.testing.AtomateTest</span></code></a></p>
-<dl class="classmethod">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestCopyFilesFromCalcLoc.setUpClass">
-<em class="property">classmethod </em><code class="descname">setUpClass</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestCopyFilesFromCalcLoc.setUpClass" title="Permalink to this definition">¶</a></dt>
-<dd><p>Hook method for setting up class fixture before running tests in the class.</p>
-</dd></dl>
-
-<dl class="method">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestCopyFilesFromCalcLoc.test_copyfilesfromcalcloc">
-<code class="descname">test_copyfilesfromcalcloc</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestCopyFilesFromCalcLoc.test_copyfilesfromcalcloc" title="Permalink to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
-<dl class="class">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestCreateFolder">
-<em class="property">class </em><code class="descclassname">atomate.common.firetasks.tests.test_glue_tasks.</code><code class="descname">TestCreateFolder</code><span class="sig-paren">(</span><em>methodName='runTest'</em><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestCreateFolder" title="Permalink to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="atomate.utils.html#atomate.utils.testing.AtomateTest" title="atomate.utils.testing.AtomateTest"><code class="xref py py-class docutils literal notranslate"><span class="pre">atomate.utils.testing.AtomateTest</span></code></a></p>
-<dl class="method">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestCreateFolder.test_createfolder">
-<code class="descname">test_createfolder</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestCreateFolder.test_createfolder" title="Permalink to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
-<dl class="class">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestDeleteFiles">
-<em class="property">class </em><code class="descclassname">atomate.common.firetasks.tests.test_glue_tasks.</code><code class="descname">TestDeleteFiles</code><span class="sig-paren">(</span><em>methodName='runTest'</em><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestDeleteFiles" title="Permalink to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="atomate.utils.html#atomate.utils.testing.AtomateTest" title="atomate.utils.testing.AtomateTest"><code class="xref py py-class docutils literal notranslate"><span class="pre">atomate.utils.testing.AtomateTest</span></code></a></p>
-<dl class="method">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestDeleteFiles.test_cleanupfiles">
-<code class="descname">test_cleanupfiles</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestDeleteFiles.test_cleanupfiles" title="Permalink to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
-<dl class="class">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestPassCalcLocs">
-<em class="property">class </em><code class="descclassname">atomate.common.firetasks.tests.test_glue_tasks.</code><code class="descname">TestPassCalcLocs</code><span class="sig-paren">(</span><em>methodName='runTest'</em><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestPassCalcLocs" title="Permalink to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="atomate.utils.html#atomate.utils.testing.AtomateTest" title="atomate.utils.testing.AtomateTest"><code class="xref py py-class docutils literal notranslate"><span class="pre">atomate.utils.testing.AtomateTest</span></code></a></p>
-<dl class="method">
-<dt id="atomate.common.firetasks.tests.test_glue_tasks.TestPassCalcLocs.test_passcalclocs">
-<code class="descname">test_passcalclocs</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#atomate.common.firetasks.tests.test_glue_tasks.TestPassCalcLocs.test_passcalclocs" title="Permalink to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
+<div class="section" id="atomate-common-firetasks-tests-test-glue-tasks-module">
+<h2>atomate.common.firetasks.tests.test_glue_tasks module<a class="headerlink" href="#atomate-common-firetasks-tests-test-glue-tasks-module" title="Permalink to this headline">¶</a></h2>
 </div>
 <div class="section" id="module-atomate.common.firetasks.tests.test_parse_outputs">
 <span id="atomate-common-firetasks-tests-test-parse-outputs-module"></span><h2>atomate.common.firetasks.tests.test_parse_outputs module<a class="headerlink" href="#module-atomate.common.firetasks.tests.test_parse_outputs" title="Permalink to this headline">¶</a></h2>
@@ -172,7 +122,7 @@ <h3><a href="index.html">Table Of Contents</a></h3>
   <ul>
 <li><a class="reference internal" href="#">atomate.common.firetasks.tests package</a><ul>
 <li><a class="reference internal" href="#submodules">Submodules</a></li>
-<li><a class="reference internal" href="#module-atomate.common.firetasks.tests.test_glue_tasks">atomate.common.firetasks.tests.test_glue_tasks module</a></li>
+<li><a class="reference internal" href="#atomate-common-firetasks-tests-test-glue-tasks-module">atomate.common.firetasks.tests.test_glue_tasks module</a></li>
 <li><a class="reference internal" href="#module-atomate.common.firetasks.tests.test_parse_outputs">atomate.common.firetasks.tests.test_parse_outputs module</a></li>
 <li><a class="reference internal" href="#module-atomate.common.firetasks.tests">Module contents</a></li>
 </ul>
@@ -211,7 +161,7 @@ <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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>
 

diff --git a/docs/atomate.common.html b/docs/atomate.common.html
@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>atomate.common package &#8212; atomate 0.8.4 documentation</title>
+    <title>atomate.common package &#8212; atomate 0.8.5 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" 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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -47,7 +47,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Permalink to thi
 <li class="toctree-l2"><a class="reference internal" href="atomate.common.firetasks.html#subpackages">Subpackages</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="atomate.common.firetasks.tests.html">atomate.common.firetasks.tests package</a><ul>
 <li class="toctree-l4"><a class="reference internal" href="atomate.common.firetasks.tests.html#submodules">Submodules</a></li>
-<li class="toctree-l4"><a class="reference internal" href="atomate.common.firetasks.tests.html#module-atomate.common.firetasks.tests.test_glue_tasks">atomate.common.firetasks.tests.test_glue_tasks module</a></li>
+<li class="toctree-l4"><a class="reference internal" href="atomate.common.firetasks.tests.html#atomate-common-firetasks-tests-test-glue-tasks-module">atomate.common.firetasks.tests.test_glue_tasks module</a></li>
 <li class="toctree-l4"><a class="reference internal" href="atomate.common.firetasks.tests.html#module-atomate.common.firetasks.tests.test_parse_outputs">atomate.common.firetasks.tests.test_parse_outputs module</a></li>
 <li class="toctree-l4"><a class="reference internal" href="atomate.common.firetasks.tests.html#module-atomate.common.firetasks.tests">Module contents</a></li>
 </ul>
@@ -116,7 +116,7 @@ <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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>
 

diff --git a/docs/atomate.feff.firetasks.html b/docs/atomate.feff.firetasks.html
@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>atomate.feff.firetasks package &#8212; atomate 0.8.4 documentation</title>
+    <title>atomate.feff.firetasks package &#8212; atomate 0.8.5 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" 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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -452,7 +452,7 @@ <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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>
 

diff --git a/docs/atomate.feff.firetasks.tests.html b/docs/atomate.feff.firetasks.tests.html
@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>atomate.feff.firetasks.tests package &#8212; atomate 0.8.4 documentation</title>
+    <title>atomate.feff.firetasks.tests package &#8212; atomate 0.8.5 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" 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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -121,7 +121,7 @@ <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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>
 

diff --git a/docs/atomate.feff.fireworks.html b/docs/atomate.feff.fireworks.html
@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>atomate.feff.fireworks package &#8212; atomate 0.8.4 documentation</title>
+    <title>atomate.feff.fireworks package &#8212; atomate 0.8.5 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" 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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -212,7 +212,7 @@ <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 0.8.4 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">atomate 0.8.5 documentation</a> &#187;</li> 
       </ul>
     </div>