update version

materialsvirtuallab · Jan 31, 2022 · 290b2a9 · 290b2a9
1 parent 666114c
commit 290b2a9
Show file tree

Hide file tree

Showing 75 changed files with 270 additions and 234 deletions.
diff --git a/CHANGES.md b/CHANGES.md
@@ -1,3 +1,6 @@
+# v1.3.0
+* Enable isolated atom calculations
+
 # v1.2.9
 * Security fix of tensorflow
 * Docstring fix @a-ws-m

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; megnet 1.2.9 documentation</title>
+    <title>Overview: module code &#8212; megnet 1.3.0 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>
@@ -31,7 +31,7 @@ <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">megnet 1.2.9 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../index.html">megnet 1.3.0 documentation</a> &#187;</li>
         <li class="nav-item nav-item-this"><a href="">Overview: module code</a></li> 
       </ul>
     </div>  

diff --git a/docs/_modules/megnet/activations.html b/docs/_modules/megnet/activations.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>megnet.activations &#8212; megnet 1.2.9 documentation</title>
+    <title>megnet.activations &#8212; megnet 1.3.0 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>
@@ -31,7 +31,7 @@ <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">megnet 1.2.9 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../index.html">megnet 1.3.0 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="">megnet.activations</a></li> 
       </ul>

diff --git a/docs/_modules/megnet/callbacks.html b/docs/_modules/megnet/callbacks.html
diff --git a/docs/_modules/megnet/cli/meg.html b/docs/_modules/megnet/cli/meg.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>megnet.cli.meg &#8212; megnet 1.2.9 documentation</title>
+    <title>megnet.cli.meg &#8212; megnet 1.3.0 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>
@@ -31,7 +31,7 @@ <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">megnet 1.2.9 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">megnet 1.3.0 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="">megnet.cli.meg</a></li> 
       </ul>
@@ -44,7 +44,6 @@ <h3>Navigation</h3>
 
   <h1>Source code for megnet.cli.meg</h1><div class="highlight"><pre>
 <span></span><span class="ch">#!/usr/bin/env python</span>
-<span class="c1"># coding: utf-8</span>
 <span class="c1"># Copyright (c) Pymatgen Development Team.</span>
 <span class="c1"># Distributed under the terms of the MIT License.</span>
 
@@ -85,7 +84,7 @@ <h1>Source code for megnet.cli.meg</h1><div class="highlight"><pre>
             <span class="n">sm</span> <span class="o">=</span> <span class="n">SequenceMatcher</span><span class="p">(</span><span class="kc">None</span><span class="p">,</span> <span class="n">prefix</span><span class="p">,</span> <span class="n">mn</span><span class="p">)</span>
             <span class="n">match</span> <span class="o">=</span> <span class="n">sm</span><span class="o">.</span><span class="n">find_longest_match</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="nb">len</span><span class="p">(</span><span class="n">prefix</span><span class="p">),</span> <span class="mi">0</span><span class="p">,</span> <span class="nb">len</span><span class="p">(</span><span class="n">mn</span><span class="p">))</span>
             <span class="n">prefix</span> <span class="o">=</span> <span class="n">prefix</span><span class="p">[</span><span class="mi">0</span> <span class="p">:</span> <span class="n">match</span><span class="o">.</span><span class="n">size</span><span class="p">]</span>
-        <span class="n">headers</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="s2">&quot;</span><span class="si">%s</span><span class="s2"> (</span><span class="si">%s</span><span class="s2">)&quot;</span> <span class="o">%</span> <span class="p">(</span><span class="n">mn</span><span class="p">,</span> <span class="nb">str</span><span class="p">(</span><span class="n">model</span><span class="o">.</span><span class="n">metadata</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">&quot;unit&quot;</span><span class="p">,</span> <span class="s2">&quot;&quot;</span><span class="p">))</span><span class="o">.</span><span class="n">strip</span><span class="p">(</span><span class="s2">&quot;log10&quot;</span><span class="p">)))</span>
+        <span class="n">headers</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">mn</span><span class="si">}</span><span class="s2"> (</span><span class="si">{</span><span class="n">model</span><span class="o">.</span><span class="n">metadata</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s1">&#39;unit&#39;</span><span class="p">,</span> <span class="s1">&#39;&#39;</span><span class="p">)</span><span class="o">.</span><span class="n">strip</span><span class="p">(</span><span class="s1">&#39;log10&#39;</span><span class="p">)</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">)</span>
     <span class="n">headers</span> <span class="o">=</span> <span class="p">[</span><span class="n">h</span><span class="o">.</span><span class="n">lstrip</span><span class="p">(</span><span class="n">prefix</span><span class="p">)</span> <span class="k">for</span> <span class="n">h</span> <span class="ow">in</span> <span class="n">headers</span><span class="p">]</span>
 
     <span class="k">for</span> <span class="n">fn</span> <span class="ow">in</span> <span class="n">args</span><span class="o">.</span><span class="n">structures</span><span class="p">:</span>

diff --git a/docs/_modules/megnet/config.html b/docs/_modules/megnet/config.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>megnet.config &#8212; megnet 1.2.9 documentation</title>
+    <title>megnet.config &#8212; megnet 1.3.0 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>
@@ -31,7 +31,7 @@ <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">megnet 1.2.9 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../index.html">megnet 1.3.0 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="">megnet.config</a></li> 
       </ul>

diff --git a/docs/_modules/megnet/data/crystal.html b/docs/_modules/megnet/data/crystal.html
@@ -5,7 +5,7 @@
   <head>
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-    <title>megnet.data.crystal &#8212; megnet 1.2.9 documentation</title>
+    <title>megnet.data.crystal &#8212; megnet 1.3.0 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>
@@ -31,7 +31,7 @@ <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">megnet 1.2.9 documentation</a> &#187;</li>
+        <li class="nav-item nav-item-0"><a href="../../../index.html">megnet 1.3.0 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="">megnet.data.crystal</a></li> 
       </ul>