Merge pull request #94 from OMalenfantThuot/doc

doc updated

README.md

@@ -41,7 +41,6 @@ git clone git@github.com:OMalenfantThuot/ML_Calc_Driver.git
 cd ML_Calc_Driver
 pip install .
 ```
-
 To modify the sources, instead of `pip install .`, use
 
 ```

docs/.buildinfo

@@ -1,4 +1,4 @@
 # Sphinx build info version 1
 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
-config: b2854b42d84965a2e3ec8eeeaf37d586
+config: 69a96a50c6ea83abf4c7ce2fa6daa413
 tags: 645f666f9bcd5a90fca523b33c5a78b7

docs/_modules/index.html

@@ -8,7 +8,7 @@
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0">
 
-  <title>Overview: module code &mdash; ML_Calc_Driver 0.2.0 documentation</title>
+  <title>Overview: module code &mdash; ML_Calc_Driver 1.1.0 documentation</title>
 
 
 
@@ -21,11 +21,11 @@
 
 
       <script type="text/javascript" id="documentation_options" data-url_root="../" src="../_static/documentation_options.js"></script>
-        <script type="text/javascript" src="../_static/jquery.js"></script>
-        <script type="text/javascript" src="../_static/underscore.js"></script>
-        <script type="text/javascript" src="../_static/doctools.js"></script>
-        <script type="text/javascript" src="../_static/language_data.js"></script>
-        <script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
+        <script src="../_static/jquery.js"></script>
+        <script src="../_static/underscore.js"></script>
+        <script src="../_static/doctools.js"></script>
+        <script src="../_static/language_data.js"></script>
+        <script async="async" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
 
     <script type="text/javascript" src="../_static/js/theme.js"></script>
 
@@ -167,7 +167,7 @@ <h1>All modules for which code is available</h1>
 
   <div role="contentinfo">
     <p>
-        &copy; Copyright 2019, Olivier Malenfant-Thuot
+        &copy; Copyright 2020, Olivier Malenfant-Thuot
 
     </p>
   </div>

docs/_modules/mlcalcdriver/calculators/calculator.html

@@ -8,7 +8,7 @@
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0">
 
-  <title>mlcalcdriver.calculators.calculator &mdash; ML_Calc_Driver 0.2.0 documentation</title>
+  <title>mlcalcdriver.calculators.calculator &mdash; ML_Calc_Driver 1.1.0 documentation</title>
 
 
 
@@ -21,11 +21,11 @@
 
 
       <script type="text/javascript" id="documentation_options" data-url_root="../../../" src="../../../_static/documentation_options.js"></script>
-        <script type="text/javascript" src="../../../_static/jquery.js"></script>
-        <script type="text/javascript" src="../../../_static/underscore.js"></script>
-        <script type="text/javascript" src="../../../_static/doctools.js"></script>
-        <script type="text/javascript" src="../../../_static/language_data.js"></script>
-        <script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
+        <script src="../../../_static/jquery.js"></script>
+        <script src="../../../_static/underscore.js"></script>
+        <script src="../../../_static/doctools.js"></script>
+        <script src="../../../_static/language_data.js"></script>
+        <script async="async" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
 
     <script type="text/javascript" src="../../../_static/js/theme.js"></script>
 
@@ -162,7 +162,7 @@ <h1>Source code for mlcalcdriver.calculators.calculator</h1><div class="highligh
 <span class="sd">    of models.</span>
 <span class="sd">    &quot;&quot;&quot;</span>
 
-    <span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">available_properties</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">units</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
+    <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">available_properties</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">units</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
         <span class="sa">r</span><span class="sd">&quot;&quot;&quot;</span>
 <span class="sd">        Parameters</span>
 <span class="sd">        ----------</span>
@@ -227,7 +227,9 @@ <h1>Source code for mlcalcdriver.calculators.calculator</h1><div class="highligh
     <span class="nd">@units</span><span class="o">.</span><span class="n">setter</span>
     <span class="k">def</span> <span class="nf">units</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">units</span><span class="p">):</span>
         <span class="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">units</span><span class="p">,</span> <span class="nb">dict</span><span class="p">):</span>
-            <span class="k">if</span> <span class="nb">all</span><span class="p">([</span><span class="n">k</span> <span class="ow">in</span> <span class="p">[</span><span class="s2">&quot;positions&quot;</span><span class="p">,</span> <span class="s2">&quot;energy&quot;</span><span class="p">]</span> <span class="k">for</span> <span class="n">k</span> <span class="ow">in</span> <span class="n">units</span><span class="o">.</span><span class="n">keys</span><span class="p">()]):</span>
+            <span class="k">if</span> <span class="nb">all</span><span class="p">(</span>
+                <span class="p">[</span><span class="n">k</span> <span class="ow">in</span> <span class="p">[</span><span class="s2">&quot;positions&quot;</span><span class="p">,</span> <span class="s2">&quot;energy&quot;</span><span class="p">,</span> <span class="s2">&quot;dipole_moment&quot;</span><span class="p">]</span> <span class="k">for</span> <span class="n">k</span> <span class="ow">in</span> <span class="n">units</span><span class="o">.</span><span class="n">keys</span><span class="p">()]</span>
+            <span class="p">):</span>
                 <span class="bp">self</span><span class="o">.</span><span class="n">_units</span> <span class="o">=</span> <span class="n">units</span>
             <span class="k">else</span><span class="p">:</span>
                 <span class="k">raise</span> <span class="ne">KeyError</span><span class="p">(</span><span class="s2">&quot;Units key not recognized.&quot;</span><span class="p">)</span>
@@ -245,7 +247,7 @@ <h1>Source code for mlcalcdriver.calculators.calculator</h1><div class="highligh
 
   <div role="contentinfo">
     <p>
-        &copy; Copyright 2019, Olivier Malenfant-Thuot
+        &copy; Copyright 2020, Olivier Malenfant-Thuot
 
     </p>
   </div>