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8 | | - <title>pymatgen.analysis.diffusion.analyzer — pymatgen-diffusion 2021.3.6 documentation</title> |
| 8 | + <title>pymatgen.analysis.diffusion.analyzer — pymatgen-diffusion 2021.4.29 documentation</title> |
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@@ -36,7 +36,7 @@ <h3>Navigation</h3> |
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40 | 40 | <li class="nav-item nav-item-1"><a href="../../../index.html" accesskey="U">Module code</a> »</li> |
41 | 41 | <li class="nav-item nav-item-this"><a href="">pymatgen.analysis.diffusion.analyzer</a></li> |
42 | 42 | </ul> |
@@ -766,14 +766,12 @@ <h1>Source code for pymatgen.analysis.diffusion.analyzer</h1><div class="highlig |
766 | 766 | <span class="sd"> Examples include smoothed, min_obs, avg_nsteps.</span> |
767 | 767 | <span class="sd"> """</span> |
768 | 768 | <span class="k">if</span> <span class="n">ncores</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span> <span class="ow">and</span> <span class="nb">len</span><span class="p">(</span><span class="n">filepaths</span><span class="p">)</span> <span class="o">></span> <span class="mi">1</span><span class="p">:</span> |
769 | | - <span class="n">p</span> <span class="o">=</span> <span class="n">multiprocessing</span><span class="o">.</span><span class="n">Pool</span><span class="p">(</span><span class="n">ncores</span><span class="p">)</span> |
770 | | - <span class="n">vaspruns</span> <span class="o">=</span> <span class="n">p</span><span class="o">.</span><span class="n">imap</span><span class="p">(</span><span class="n">_get_vasprun</span><span class="p">,</span> <span class="p">[(</span><span class="n">fp</span><span class="p">,</span> <span class="n">step_skip</span><span class="p">)</span> <span class="k">for</span> <span class="n">fp</span> <span class="ow">in</span> <span class="n">filepaths</span><span class="p">])</span> |
771 | | - <span class="n">analyzer</span> <span class="o">=</span> <span class="bp">cls</span><span class="o">.</span><span class="n">from_vaspruns</span><span class="p">(</span> |
772 | | - <span class="n">vaspruns</span><span class="p">,</span> <span class="n">specie</span><span class="o">=</span><span class="n">specie</span><span class="p">,</span> <span class="n">initial_disp</span><span class="o">=</span><span class="n">initial_disp</span><span class="p">,</span> <span class="n">initial_structure</span><span class="o">=</span><span class="n">initial_structure</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span> |
773 | | - <span class="p">)</span> |
774 | | - <span class="n">p</span><span class="o">.</span><span class="n">close</span><span class="p">()</span> |
775 | | - <span class="n">p</span><span class="o">.</span><span class="n">join</span><span class="p">()</span> |
776 | | - <span class="k">return</span> <span class="n">analyzer</span> |
| 769 | + <span class="k">with</span> <span class="n">multiprocessing</span><span class="o">.</span><span class="n">Pool</span><span class="p">(</span><span class="n">ncores</span><span class="p">)</span> <span class="k">as</span> <span class="n">p</span><span class="p">:</span> |
| 770 | + <span class="n">vaspruns</span> <span class="o">=</span> <span class="n">p</span><span class="o">.</span><span class="n">imap</span><span class="p">(</span><span class="n">_get_vasprun</span><span class="p">,</span> <span class="p">[(</span><span class="n">fp</span><span class="p">,</span> <span class="n">step_skip</span><span class="p">)</span> <span class="k">for</span> <span class="n">fp</span> <span class="ow">in</span> <span class="n">filepaths</span><span class="p">])</span> |
| 771 | + <span class="n">analyzer</span> <span class="o">=</span> <span class="bp">cls</span><span class="o">.</span><span class="n">from_vaspruns</span><span class="p">(</span> |
| 772 | + <span class="n">vaspruns</span><span class="p">,</span> <span class="n">specie</span><span class="o">=</span><span class="n">specie</span><span class="p">,</span> <span class="n">initial_disp</span><span class="o">=</span><span class="n">initial_disp</span><span class="p">,</span> <span class="n">initial_structure</span><span class="o">=</span><span class="n">initial_structure</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span> |
| 773 | + <span class="p">)</span> |
| 774 | + <span class="k">return</span> <span class="n">analyzer</span> |
777 | 775 |
|
778 | 776 | <span class="k">def</span> <span class="nf">vr</span><span class="p">(</span><span class="n">filepaths</span><span class="p">):</span> |
779 | 777 | <span class="n">offset</span> <span class="o">=</span> <span class="mi">0</span> |
|
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