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SINGROUP · May 13, 2024 · 40d2a28 · 40d2a28
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diff --git a/docs/2.1.x/_modules/dscribe/descriptors/descriptor.html b/docs/2.1.x/_modules/dscribe/descriptors/descriptor.html
@@ -256,7 +256,9 @@ <h1>Source code for dscribe.descriptors.descriptor</h1><div class="highlight"><p
         <span class="c1"># Check that the system does not have elements that are not in the list</span>
         <span class="c1"># of atomic numbers</span>
         <span class="k">if</span> <span class="n">np</span><span class="o">.</span><span class="n">isnan</span><span class="p">(</span><span class="n">positions</span><span class="o">.</span><span class="n">any</span><span class="p">()):</span>
-            <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s2">&quot;The given system has a NaN value in the atomic positions.&quot;</span><span class="p">)</span>
+            <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span>
+                <span class="s2">&quot;The given system has a NaN value in the atomic positions.&quot;</span>
+            <span class="p">)</span>
         <span class="k">return</span> <span class="n">positions</span></div>
 
 <div class="viewcode-block" id="Descriptor.validate_pbc"><a class="viewcode-back" href="../../../doc/dscribe.descriptors.html#dscribe.descriptors.descriptor.Descriptor.validate_pbc">[docs]</a>    <span class="k">def</span> <span class="nf">validate_pbc</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">pbc</span><span class="p">):</span>

diff --git a/docs/2.1.x/_sources/changelog.rst.txt b/docs/2.1.x/_sources/changelog.rst.txt
@@ -1,5 +1,11 @@
 Changelog
 =========
+ - 2.1.1:
+    - Added:
+        - Better validation of the input system, including checks and possible normalization of positions, cell, atomic numbers and periodic boundary conditions.
+    - Fixed:
+        - Issue with ACSF G5 calculation. See issue `#138 <https://github.com/SINGROUP/dscribe/issues/138>`_.
+
  - 2.1.0:
     - Added:
         - New :code:`compression` option for :code:`SOAP` courtesy of `jlparkI <https://github.com/jlparkI>`_.
@@ -10,7 +16,7 @@ Changelog
     - Added:
         - Wheel distributions for Linux, MacOS and Windows.
     - Fixed:
-        - Issue with exception not being raised when analytical derivatives were requested for SOAP with weighting turned on. See issue `#89 <https://github.com/SINGROUP/dscribe/issues/113>`_.
+        - Issue with exception not being raised when analytical derivatives were requested for SOAP with weighting turned on. See issue `#113 <https://github.com/SINGROUP/dscribe/issues/113>`_.
 
  - 2.0.0:
     - Added:

diff --git a/docs/2.1.x/changelog.html b/docs/2.1.x/changelog.html
@@ -89,6 +89,26 @@ <h1>Changelog<a class="headerlink" href="#changelog" title="Permalink to this he
 <blockquote>
 <div><ul class="simple">
 <li><dl class="simple">
+<dt>2.1.1:</dt><dd><ul>
+<li><dl class="simple">
+<dt>Added:</dt><dd><ul>
+<li><p>Better validation of the input system, including checks and possible normalization of positions, cell, atomic numbers and periodic boundary conditions.</p></li>
+</ul>
+</dd>
+</dl>
+</li>
+<li><dl class="simple">
+<dt>Fixed:</dt><dd><ul>
+<li><p>Issue with ACSF G5 calculation. See issue <a class="reference external" href="https://github.com/SINGROUP/dscribe/issues/138">#138</a>.</p></li>
+</ul>
+</dd>
+</dl>
+</li>
+</ul>
+</dd>
+</dl>
+</li>
+<li><dl class="simple">
 <dt>2.1.0:</dt><dd><ul>
 <li><dl class="simple">
 <dt>Added:</dt><dd><ul>
@@ -119,7 +139,7 @@ <h1>Changelog<a class="headerlink" href="#changelog" title="Permalink to this he
 </li>
 <li><dl class="simple">
 <dt>Fixed:</dt><dd><ul>
-<li><p>Issue with exception not being raised when analytical derivatives were requested for SOAP with weighting turned on. See issue <a class="reference external" href="https://github.com/SINGROUP/dscribe/issues/113">#89</a>.</p></li>
+<li><p>Issue with exception not being raised when analytical derivatives were requested for SOAP with weighting turned on. See issue <a class="reference external" href="https://github.com/SINGROUP/dscribe/issues/113">#113</a>.</p></li>
 </ul>
 </dd>
 </dl>

diff --git a/docs/2.1.x/searchindex.js b/docs/2.1.x/searchindex.js
diff --git a/docs/src/changelog.rst b/docs/src/changelog.rst
@@ -1,5 +1,11 @@
 Changelog
 =========
+ - 2.1.1:
+    - Added:
+        - Better validation of the input system, including checks and possible normalization of positions, cell, atomic numbers and periodic boundary conditions.
+    - Fixed:
+        - Issue with ACSF G5 calculation. See issue `#138 <https://github.com/SINGROUP/dscribe/issues/138>`_.
+
  - 2.1.0:
     - Added:
         - New :code:`compression` option for :code:`SOAP` courtesy of `jlparkI <https://github.com/jlparkI>`_.
@@ -10,7 +16,7 @@ Changelog
     - Added:
         - Wheel distributions for Linux, MacOS and Windows.
     - Fixed:
-        - Issue with exception not being raised when analytical derivatives were requested for SOAP with weighting turned on. See issue `#89 <https://github.com/SINGROUP/dscribe/issues/113>`_.
+        - Issue with exception not being raised when analytical derivatives were requested for SOAP with weighting turned on. See issue `#113 <https://github.com/SINGROUP/dscribe/issues/113>`_.
 
  - 2.0.0:
     - Added:

diff --git a/dscribe/descriptors/descriptor.py b/dscribe/descriptors/descriptor.py
@@ -172,7 +172,9 @@ def validate_positions(self, positions):
         # Check that the system does not have elements that are not in the list
         # of atomic numbers
         if np.isnan(positions.any()):
-            raise ValueError("The given system has a NaN value in the atomic positions.")
+            raise ValueError(
+                "The given system has a NaN value in the atomic positions."
+            )
         return positions
 
     def validate_pbc(self, pbc):