PYthon GAUSSian DFT output analysis
Project description
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<h1 id="Python-Gaussian-Analysis-Tool-(pygauss)">Python Gaussian Analysis Tool (pygauss)<a class="anchor-link" href="#Python-Gaussian-Analysis-Tool-(pygauss)">¶</a></h1>
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<p>Pygauss is designed to be an API for parsing one or more input/output files from a <a href="http://www.gaussian.com/">Gaussian</a> quantum chemical computation and provide functionality to assess <strong>molecular geometry</strong> and <strong>electronic distribution</strong> both visually and quantitatively.</p>
<p>It is built on top of the <a href="http://cclib.github.io/">cclib</a>/<a href="http://chemlab.readthedocs.org/en/latest/index.html">chemlab</a>/<a href="http://chemview.readthedocs.org/en/latest/">chemview</a> suite of packages and python scientific stack and is primarily designed to be used interactively in the <a href="http://ipython.org/notebook.html">IPython Notebook</a> (within which this readme has been written). As shown below, a molecular optimisation can be assesed individually (much like in <a href="http://www.gaussian.com/g_prod/gv5b.htm">gaussview</a>), but also as part of a group. The advantages of this package are then:</p>
<ul>
<li>Faster, more efficient analysis</li>
<li>Reproducible analysis</li>
<li>Trend analysis</li>
</ul>
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<p>Detail instillation...</p>
<pre><code>pip install pygauss
conda install -c http://conda.binstar.org/gabrielelanaro chemlab
</code></pre>
<p>You should then be able to start an ipython notebook...</p>
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<div class="prompt input_prompt">In [11]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="kn">from</span> <span class="nn">IPython.display</span> <span class="kn">import</span> <span class="n">display</span>
<span class="o">%</span><span class="k">matplotlib</span> inline
<span class="kn">import</span> <span class="nn">pygauss</span> <span class="kn">as</span> <span class="nn">pg</span>
<span class="n">folder</span> <span class="o">=</span> <span class="n">pg</span><span class="o">.</span><span class="n">get_test_folder</span><span class="p">()</span>
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<h2 id="Single-Molecule-Analysis">Single Molecule Analysis<a class="anchor-link" href="#Single-Molecule-Analysis">¶</a></h2>
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<p>A <em>molecule</em> can be created containg data about the inital geometry, optimisation process and analysis of the final configuration.</p>
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<div class=" highlight hl-ipython2"><pre><span class="n">mol</span> <span class="o">=</span> <span class="n">pg</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">Molecule</span><span class="p">(</span><span class="n">folder</span><span class="p">,</span>
<span class="n">init_fname</span><span class="o">=</span><span class="s">'CJS1_emim-cl_B_init.com'</span><span class="p">,</span>
<span class="n">opt_fname</span><span class="o">=</span><span class="p">[</span><span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_difrz.log'</span><span class="p">,</span>
<span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_difrz_err.log'</span><span class="p">,</span>
<span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log'</span><span class="p">],</span>
<span class="n">freq_fname</span><span class="o">=</span><span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_freq_unfrz.log'</span><span class="p">,</span>
<span class="n">nbo_fname</span><span class="o">=</span><span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_pop-nbo-full-_unfrz.log'</span><span class="p">,</span>
<span class="n">alignto</span><span class="o">=</span><span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">])</span>
<span class="c">#mol.show_initial(active=True)</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">show_initial</span><span class="p">(</span><span class="n">zoom</span><span class="o">=</span><span class="mf">0.5</span><span class="p">,</span> <span class="n">rotations</span><span class="o">=</span><span class="p">[[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">90</span><span class="p">],</span> <span class="p">[</span><span class="o">-</span><span class="mi">90</span><span class="p">,</span> <span class="mi">90</span><span class="p">,</span> <span class="mi">0</span><span class="p">]]))</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">show_optimisation</span><span class="p">(</span><span class="n">ball_stick</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span> <span class="n">rotations</span><span class="o">=</span><span class="p">[[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">90</span><span class="p">],</span> <span class="p">[</span><span class="o">-</span><span class="mi">90</span><span class="p">,</span> <span class="mi">90</span><span class="p">,</span> <span class="mi">0</span><span class="p">]]))</span>
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>
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<p>Basic analysis of optimisation...</p>
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<div class="prompt input_prompt">In [13]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="k">print</span><span class="p">(</span><span class="s">'Optimised? {0}, Conformer? {1}, Energy = {2} a.u.'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="n">mol</span><span class="o">.</span><span class="n">is_optimised</span><span class="p">(),</span> <span class="n">mol</span><span class="o">.</span><span class="n">is_conformer</span><span class="p">(),</span> <span class="nb">round</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">get_optimisation_E</span><span class="p">(</span><span class="n">units</span><span class="o">=</span><span class="s">'hartree'</span><span class="p">),</span><span class="mi">3</span><span class="p">)))</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">mol</span><span class="o">.</span><span class="n">plot_optimisation_E</span><span class="p">(</span><span class="n">units</span><span class="o">=</span><span class="s">'hartree'</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">get_figure</span><span class="p">()</span><span class="o">.</span><span class="n">set_size_inches</span><span class="p">(</span><span class="mi">3</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span>
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<pre>Optimised? True, Conformer? True, Energy = -805.105 a.u.
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<p>Geometric analysis...</p>
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<div class=" highlight hl-ipython2"><pre><span class="k">print</span> <span class="s">'Cl optimised polar coords from aromatic ring : ({0}, {1},{2})'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="o">*</span><span class="p">[</span><span class="nb">round</span><span class="p">(</span><span class="n">i</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="n">mol</span><span class="o">.</span><span class="n">calc_polar_coords_from_plane</span><span class="p">(</span><span class="mi">20</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">)])</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">mol</span><span class="o">.</span><span class="n">plot_opt_trajectory</span><span class="p">(</span><span class="mi">20</span><span class="p">,</span> <span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">])</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_title</span><span class="p">(</span><span class="s">'Cl optimisation path'</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">get_figure</span><span class="p">()</span><span class="o">.</span><span class="n">set_size_inches</span><span class="p">(</span><span class="mi">4</span><span class="p">,</span> <span class="mi">3</span><span class="p">)</span>
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<pre>Cl optimised polar coords from aromatic ring : (0.11, -116.42,-170.06)
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<p>Potential Energy Scan analysis of geometric conformers...</p>
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<div class="prompt input_prompt">In [15]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="n">mol2</span> <span class="o">=</span> <span class="n">pg</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">Molecule</span><span class="p">(</span><span class="n">folder</span><span class="p">,</span> <span class="n">alignto</span><span class="o">=</span><span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">],</span>
<span class="n">pes_fname</span><span class="o">=</span><span class="p">[</span><span class="s">'CJS_emim_6311_plus_d3_scan.log'</span><span class="p">,</span>
<span class="s">'CJS_emim_6311_plus_d3_scan_bck.log'</span><span class="p">])</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">mol2</span><span class="o">.</span><span class="n">plot_pes_scans</span><span class="p">([</span><span class="mi">1</span><span class="p">,</span><span class="mi">4</span><span class="p">,</span><span class="mi">9</span><span class="p">,</span><span class="mi">10</span><span class="p">],</span> <span class="n">rotation</span><span class="o">=</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">90</span><span class="p">],</span> <span class="n">img_pos</span><span class="o">=</span><span class="s">'local_maxs'</span><span class="p">,</span> <span class="n">zoom</span><span class="o">=</span><span class="mf">0.5</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_title</span><span class="p">(</span><span class="s">'Ethyl chain rotational conformer analysis'</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">get_figure</span><span class="p">()</span><span class="o">.</span><span class="n">set_size_inches</span><span class="p">(</span><span class="mi">7</span><span class="p">,</span> <span class="mi">3</span><span class="p">)</span>
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<p>Natural Bond Orbital and Second Order Perturbation Theory analysis...</p>
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<div class=" highlight hl-ipython2"><pre><span class="k">print</span> <span class="s">'+ve charge centre polar coords from aromatic ring: ({0} {1},{2})'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="o">*</span><span class="p">[</span><span class="nb">round</span><span class="p">(</span><span class="n">i</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="n">mol</span><span class="o">.</span><span class="n">calc_nbo_charge_center</span><span class="p">(</span><span class="mi">3</span><span class="p">,</span> <span class="mi">2</span><span class="p">,</span> <span class="mi">1</span><span class="p">)])</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">show_nbo_charges</span><span class="p">(</span><span class="n">ball_stick</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span> <span class="n">axis_length</span><span class="o">=</span><span class="mf">0.4</span><span class="p">,</span>
<span class="n">rotations</span><span class="o">=</span><span class="p">[[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">90</span><span class="p">],</span> <span class="p">[</span><span class="o">-</span><span class="mi">90</span><span class="p">,</span> <span class="mi">90</span><span class="p">,</span> <span class="mi">0</span><span class="p">]]))</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">show_SOPT_bonds</span><span class="p">(</span><span class="n">min_energy</span><span class="o">=</span><span class="mf">15.</span><span class="p">,</span> <span class="n">rotations</span><span class="o">=</span><span class="p">[[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">90</span><span class="p">]]))</span>
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<pre>+ve charge centre polar coords from aromatic ring: (0.02 -51.77,-33.15)
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<h2 id="Multiple-Computations-Analysis">Multiple Computations Analysis<a class="anchor-link" href="#Multiple-Computations-Analysis">¶</a></h2>
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<p>a</p>
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<div class="prompt input_prompt">In [17]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="n">analysis</span> <span class="o">=</span> <span class="n">pg</span><span class="o">.</span><span class="n">analysis</span><span class="o">.</span><span class="n">Analysis</span><span class="p">(</span><span class="n">folder</span><span class="p">)</span>
<span class="n">df</span><span class="p">,</span> <span class="n">errors</span> <span class="o">=</span> <span class="n">analysis</span><span class="o">.</span><span class="n">add_runs</span><span class="p">(</span><span class="n">headers</span><span class="o">=</span><span class="p">[</span><span class="s">'Cation'</span><span class="p">,</span> <span class="s">'Anion'</span><span class="p">,</span> <span class="s">'Initial'</span><span class="p">],</span>
<span class="n">values</span><span class="o">=</span><span class="p">[[</span><span class="s">'emim'</span><span class="p">],</span> <span class="p">[</span><span class="s">'cl'</span><span class="p">],</span>
<span class="p">[</span><span class="s">'B'</span><span class="p">,</span> <span class="s">'BE'</span><span class="p">,</span> <span class="s">'BM'</span><span class="p">,</span> <span class="s">'F'</span><span class="p">,</span> <span class="s">'FE'</span><span class="p">,</span> <span class="s">'FM'</span><span class="p">]],</span>
<span class="n">init_pattern</span><span class="o">=</span><span class="s">'CJS1_{0}-{1}_{2}_init.com'</span><span class="p">,</span>
<span class="n">opt_pattern</span><span class="o">=</span><span class="s">'CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log'</span><span class="p">,</span>
<span class="n">freq_pattern</span><span class="o">=</span><span class="s">'CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_freq_unfrz.log'</span><span class="p">,</span>
<span class="n">nbo_pattern</span><span class="o">=</span><span class="s">'CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_pop-nbo-full-_unfrz.log'</span><span class="p">)</span>
<span class="k">print</span> <span class="s">'Read Errors:'</span><span class="p">,</span> <span class="n">errors</span>
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<pre>Read Errors: [{'Cation': 'emim', 'Initial': 'FM', 'Anion': 'cl'}]
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<div class=" highlight hl-ipython2"><pre><span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Opt'</span><span class="p">,</span> <span class="s">'is_optimised'</span><span class="p">)</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Energy (au)'</span><span class="p">,</span> <span class="s">'get_optimisation_E'</span><span class="p">,</span> <span class="n">units</span><span class="o">=</span><span class="s">'hartree'</span><span class="p">)</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Cation chain, $</span><span class="se">\\</span><span class="s">psi$'</span><span class="p">,</span> <span class="s">'calc_dihedral_angle'</span><span class="p">,</span> <span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">4</span><span class="p">,</span> <span class="mi">9</span><span class="p">,</span> <span class="mi">10</span><span class="p">])</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Cation Charge'</span><span class="p">,</span> <span class="s">'calc_nbo_charge'</span><span class="p">,</span> <span class="nb">range</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span> <span class="mi">20</span><span class="p">))</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Anion Charge'</span><span class="p">,</span> <span class="s">'calc_nbo_charge'</span><span class="p">,</span> <span class="p">[</span><span class="mi">20</span><span class="p">])</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">([</span><span class="s">'Anion-Cation, $r$'</span><span class="p">,</span> <span class="s">'Anion-Cation, $</span><span class="se">\\</span><span class="s">theta$'</span><span class="p">,</span> <span class="s">'Anion-Cation, $</span><span class="se">\\</span><span class="s">phi$'</span><span class="p">],</span>
<span class="s">'calc_polar_coords_from_plane'</span><span class="p">,</span> <span class="mi">3</span><span class="p">,</span> <span class="mi">2</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">20</span><span class="p">)</span>
<span class="n">df</span> <span class="o">=</span> <span class="n">analysis</span><span class="o">.</span><span class="n">get_table</span><span class="p">(</span><span class="n">row_index</span><span class="o">=</span><span class="p">[</span><span class="s">'Anion'</span><span class="p">,</span> <span class="s">'Cation'</span><span class="p">,</span> <span class="s">'Initial'</span><span class="p">],</span>
<span class="n">column_index</span><span class="o">=</span><span class="p">[</span><span class="s">'Cation'</span><span class="p">,</span> <span class="s">'Anion'</span><span class="p">,</span> <span class="s">'Anion-Cation'</span><span class="p">])</span>
<span class="n">df</span>
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<table border="1" class="dataframe">
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<tr>
<th></th>
<th></th>
<th></th>
<th colspan="2" halign="left"></th>
<th colspan="2" halign="left">Cation</th>
<th>Anion</th>
<th colspan="3" halign="left">Anion-Cation</th>
</tr>
<tr>
<th></th>
<th></th>
<th></th>
<th>Opt</th>
<th>Energy (au)</th>
<th>chain, $\psi$</th>
<th>Charge</th>
<th>Charge</th>
<th>$r$</th>
<th>$\theta$</th>
<th>$\phi$</th>
</tr>
<tr>
<th>Anion</th>
<th>Cation</th>
<th>Initial</th>
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<th></th>
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<th rowspan="5" valign="top">cl</th>
<th rowspan="5" valign="top">emim</th>
<th>B</th>
<td>True</td>
<td>-805.105</td>
<td>80.794</td>
<td>0.888</td>
<td>-0.888</td>
<td>0.420</td>
<td>-123.392</td>
<td>172.515</td>
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<th>BE</th>
<td>True</td>
<td>-805.105</td>
<td>80.622</td>
<td>0.887</td>
<td>-0.887</td>
<td>0.420</td>
<td>-123.449</td>
<td>172.806</td>
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<th>BM</th>
<td>True</td>
<td>-805.104</td>
<td>73.103</td>
<td>0.874</td>
<td>-0.874</td>
<td>0.420</td>
<td>124.121</td>
<td>-166.774</td>
</tr>
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<th>F</th>
<td>True</td>
<td>-805.118</td>
<td>147.026</td>
<td>0.840</td>
<td>-0.840</td>
<td>0.420</td>
<td>10.393</td>
<td>0.728</td>
</tr>
<tr>
<th>FE</th>
<td>True</td>
<td>-805.117</td>
<td>85.310</td>
<td>0.851</td>
<td>-0.851</td>
<td>0.417</td>
<td>-13.254</td>
<td>-4.873</td>
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<p>RadViz is a way of visualizing multi-variate data.</p>
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<div class=" highlight hl-ipython2"><pre><span class="n">ax</span> <span class="o">=</span> <span class="n">analysis</span><span class="o">.</span><span class="n">plot_radviz_comparison</span><span class="p">(</span><span class="s">'Anion'</span><span class="p">,</span> <span class="n">columns</span><span class="o">=</span><span class="nb">range</span><span class="p">(</span><span class="mi">4</span><span class="p">,</span> <span class="mi">10</span><span class="p">))</span>
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<p>The KMeans algorithm clusters data by trying to separate samples in n groups of equal variance</p>
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<div class="prompt input_prompt">In [20]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="n">kwargs</span> <span class="o">=</span> <span class="p">{</span><span class="s">'mtype'</span><span class="p">:</span><span class="s">'optimised'</span><span class="p">,</span> <span class="s">'align_to'</span><span class="p">:[</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">],</span>
<span class="s">'rotations'</span><span class="p">:[[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">90</span><span class="p">],</span> <span class="p">[</span><span class="o">-</span><span class="mi">90</span><span class="p">,</span> <span class="mi">90</span><span class="p">,</span> <span class="mi">0</span><span class="p">]],</span>
<span class="s">'axis_length'</span><span class="p">:</span><span class="mf">0.3</span><span class="p">}</span>
<span class="k">def</span> <span class="nf">show_groups</span><span class="p">(</span><span class="n">df</span><span class="p">):</span>
<span class="k">for</span> <span class="n">cat</span><span class="p">,</span> <span class="n">gf</span> <span class="ow">in</span> <span class="n">df</span><span class="o">.</span><span class="n">groupby</span><span class="p">(</span><span class="s">'Category'</span><span class="p">):</span>
<span class="k">print</span> <span class="s">'Category {0}:'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">cat</span><span class="p">)</span>
<span class="n">mols</span> <span class="o">=</span> <span class="n">analysis</span><span class="o">.</span><span class="n">yield_mol_images</span><span class="p">(</span><span class="n">rows</span><span class="o">=</span><span class="n">gf</span><span class="o">.</span><span class="n">index</span><span class="o">.</span><span class="n">tolist</span><span class="p">(),</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">)</span>
<span class="k">for</span> <span class="n">mol</span><span class="p">,</span> <span class="n">row</span> <span class="ow">in</span> <span class="nb">zip</span><span class="p">(</span><span class="n">mols</span><span class="p">,</span> <span class="n">gf</span><span class="o">.</span><span class="n">index</span><span class="o">.</span><span class="n">tolist</span><span class="p">()):</span>
<span class="k">print</span> <span class="s">'(row {0})'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">row</span><span class="p">)</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="p">)</span>
<span class="n">show_groups</span><span class="p">(</span><span class="n">analysis</span><span class="o">.</span><span class="n">calc_kmean_groups</span><span class="p">(</span><span class="s">'Anion'</span><span class="p">,</span> <span class="s">'cl'</span><span class="p">,</span> <span class="mi">4</span><span class="p">,</span> <span class="n">columns</span><span class="o">=</span><span class="nb">range</span><span class="p">(</span><span class="mi">4</span><span class="p">,</span> <span class="mi">10</span><span class="p">)))</span>
</pre></div>
</div>
</div>
</div>
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<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>Category 0:
(row 3)
</pre>
</div>
</div>
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>
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<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>Category 1:
(row 0)
</pre>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
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>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>(row 1)
</pre>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
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"
>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>Category 2:
(row 2)
</pre>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
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>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>Category 3:
(row 4)
</pre>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
<div class="output_png output_subarea ">
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<h1 id="Python-Gaussian-Analysis-Tool-(pygauss)">Python Gaussian Analysis Tool (pygauss)<a class="anchor-link" href="#Python-Gaussian-Analysis-Tool-(pygauss)">¶</a></h1>
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<p>Pygauss is designed to be an API for parsing one or more input/output files from a <a href="http://www.gaussian.com/">Gaussian</a> quantum chemical computation and provide functionality to assess <strong>molecular geometry</strong> and <strong>electronic distribution</strong> both visually and quantitatively.</p>
<p>It is built on top of the <a href="http://cclib.github.io/">cclib</a>/<a href="http://chemlab.readthedocs.org/en/latest/index.html">chemlab</a>/<a href="http://chemview.readthedocs.org/en/latest/">chemview</a> suite of packages and python scientific stack and is primarily designed to be used interactively in the <a href="http://ipython.org/notebook.html">IPython Notebook</a> (within which this readme has been written). As shown below, a molecular optimisation can be assesed individually (much like in <a href="http://www.gaussian.com/g_prod/gv5b.htm">gaussview</a>), but also as part of a group. The advantages of this package are then:</p>
<ul>
<li>Faster, more efficient analysis</li>
<li>Reproducible analysis</li>
<li>Trend analysis</li>
</ul>
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<p>Detail instillation...</p>
<pre><code>pip install pygauss
conda install -c http://conda.binstar.org/gabrielelanaro chemlab
</code></pre>
<p>You should then be able to start an ipython notebook...</p>
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<div class="prompt input_prompt">In [11]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="kn">from</span> <span class="nn">IPython.display</span> <span class="kn">import</span> <span class="n">display</span>
<span class="o">%</span><span class="k">matplotlib</span> inline
<span class="kn">import</span> <span class="nn">pygauss</span> <span class="kn">as</span> <span class="nn">pg</span>
<span class="n">folder</span> <span class="o">=</span> <span class="n">pg</span><span class="o">.</span><span class="n">get_test_folder</span><span class="p">()</span>
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<h2 id="Single-Molecule-Analysis">Single Molecule Analysis<a class="anchor-link" href="#Single-Molecule-Analysis">¶</a></h2>
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<p>A <em>molecule</em> can be created containg data about the inital geometry, optimisation process and analysis of the final configuration.</p>
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<div class=" highlight hl-ipython2"><pre><span class="n">mol</span> <span class="o">=</span> <span class="n">pg</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">Molecule</span><span class="p">(</span><span class="n">folder</span><span class="p">,</span>
<span class="n">init_fname</span><span class="o">=</span><span class="s">'CJS1_emim-cl_B_init.com'</span><span class="p">,</span>
<span class="n">opt_fname</span><span class="o">=</span><span class="p">[</span><span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_difrz.log'</span><span class="p">,</span>
<span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_difrz_err.log'</span><span class="p">,</span>
<span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log'</span><span class="p">],</span>
<span class="n">freq_fname</span><span class="o">=</span><span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_freq_unfrz.log'</span><span class="p">,</span>
<span class="n">nbo_fname</span><span class="o">=</span><span class="s">'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_pop-nbo-full-_unfrz.log'</span><span class="p">,</span>
<span class="n">alignto</span><span class="o">=</span><span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">])</span>
<span class="c">#mol.show_initial(active=True)</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">show_initial</span><span class="p">(</span><span class="n">zoom</span><span class="o">=</span><span class="mf">0.5</span><span class="p">,</span> <span class="n">rotations</span><span class="o">=</span><span class="p">[[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">90</span><span class="p">],</span> <span class="p">[</span><span class="o">-</span><span class="mi">90</span><span class="p">,</span> <span class="mi">90</span><span class="p">,</span> <span class="mi">0</span><span class="p">]]))</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">show_optimisation</span><span class="p">(</span><span class="n">ball_stick</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span> <span class="n">rotations</span><span class="o">=</span><span class="p">[[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">90</span><span class="p">],</span> <span class="p">[</span><span class="o">-</span><span class="mi">90</span><span class="p">,</span> <span class="mi">90</span><span class="p">,</span> <span class="mi">0</span><span class="p">]]))</span>
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>
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<p>Basic analysis of optimisation...</p>
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<div class="prompt input_prompt">In [13]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="k">print</span><span class="p">(</span><span class="s">'Optimised? {0}, Conformer? {1}, Energy = {2} a.u.'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="n">mol</span><span class="o">.</span><span class="n">is_optimised</span><span class="p">(),</span> <span class="n">mol</span><span class="o">.</span><span class="n">is_conformer</span><span class="p">(),</span> <span class="nb">round</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">get_optimisation_E</span><span class="p">(</span><span class="n">units</span><span class="o">=</span><span class="s">'hartree'</span><span class="p">),</span><span class="mi">3</span><span class="p">)))</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">mol</span><span class="o">.</span><span class="n">plot_optimisation_E</span><span class="p">(</span><span class="n">units</span><span class="o">=</span><span class="s">'hartree'</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">get_figure</span><span class="p">()</span><span class="o">.</span><span class="n">set_size_inches</span><span class="p">(</span><span class="mi">3</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span>
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<pre>Optimised? True, Conformer? True, Energy = -805.105 a.u.
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<p>Geometric analysis...</p>
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<div class=" highlight hl-ipython2"><pre><span class="k">print</span> <span class="s">'Cl optimised polar coords from aromatic ring : ({0}, {1},{2})'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="o">*</span><span class="p">[</span><span class="nb">round</span><span class="p">(</span><span class="n">i</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="n">mol</span><span class="o">.</span><span class="n">calc_polar_coords_from_plane</span><span class="p">(</span><span class="mi">20</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">)])</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">mol</span><span class="o">.</span><span class="n">plot_opt_trajectory</span><span class="p">(</span><span class="mi">20</span><span class="p">,</span> <span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">])</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_title</span><span class="p">(</span><span class="s">'Cl optimisation path'</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">get_figure</span><span class="p">()</span><span class="o">.</span><span class="n">set_size_inches</span><span class="p">(</span><span class="mi">4</span><span class="p">,</span> <span class="mi">3</span><span class="p">)</span>
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<pre>Cl optimised polar coords from aromatic ring : (0.11, -116.42,-170.06)
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<p>Potential Energy Scan analysis of geometric conformers...</p>
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<div class="prompt input_prompt">In [15]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="n">mol2</span> <span class="o">=</span> <span class="n">pg</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">Molecule</span><span class="p">(</span><span class="n">folder</span><span class="p">,</span> <span class="n">alignto</span><span class="o">=</span><span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">],</span>
<span class="n">pes_fname</span><span class="o">=</span><span class="p">[</span><span class="s">'CJS_emim_6311_plus_d3_scan.log'</span><span class="p">,</span>
<span class="s">'CJS_emim_6311_plus_d3_scan_bck.log'</span><span class="p">])</span>
<span class="n">ax</span> <span class="o">=</span> <span class="n">mol2</span><span class="o">.</span><span class="n">plot_pes_scans</span><span class="p">([</span><span class="mi">1</span><span class="p">,</span><span class="mi">4</span><span class="p">,</span><span class="mi">9</span><span class="p">,</span><span class="mi">10</span><span class="p">],</span> <span class="n">rotation</span><span class="o">=</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">90</span><span class="p">],</span> <span class="n">img_pos</span><span class="o">=</span><span class="s">'local_maxs'</span><span class="p">,</span> <span class="n">zoom</span><span class="o">=</span><span class="mf">0.5</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">set_title</span><span class="p">(</span><span class="s">'Ethyl chain rotational conformer analysis'</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">get_figure</span><span class="p">()</span><span class="o">.</span><span class="n">set_size_inches</span><span class="p">(</span><span class="mi">7</span><span class="p">,</span> <span class="mi">3</span><span class="p">)</span>
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<p>Natural Bond Orbital and Second Order Perturbation Theory analysis...</p>
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<div class=" highlight hl-ipython2"><pre><span class="k">print</span> <span class="s">'+ve charge centre polar coords from aromatic ring: ({0} {1},{2})'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
<span class="o">*</span><span class="p">[</span><span class="nb">round</span><span class="p">(</span><span class="n">i</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="n">mol</span><span class="o">.</span><span class="n">calc_nbo_charge_center</span><span class="p">(</span><span class="mi">3</span><span class="p">,</span> <span class="mi">2</span><span class="p">,</span> <span class="mi">1</span><span class="p">)])</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">show_nbo_charges</span><span class="p">(</span><span class="n">ball_stick</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span> <span class="n">axis_length</span><span class="o">=</span><span class="mf">0.4</span><span class="p">,</span>
<span class="n">rotations</span><span class="o">=</span><span class="p">[[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">90</span><span class="p">],</span> <span class="p">[</span><span class="o">-</span><span class="mi">90</span><span class="p">,</span> <span class="mi">90</span><span class="p">,</span> <span class="mi">0</span><span class="p">]]))</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="o">.</span><span class="n">show_SOPT_bonds</span><span class="p">(</span><span class="n">min_energy</span><span class="o">=</span><span class="mf">15.</span><span class="p">,</span> <span class="n">rotations</span><span class="o">=</span><span class="p">[[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">90</span><span class="p">]]))</span>
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<pre>+ve charge centre polar coords from aromatic ring: (0.02 -51.77,-33.15)
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<h2 id="Multiple-Computations-Analysis">Multiple Computations Analysis<a class="anchor-link" href="#Multiple-Computations-Analysis">¶</a></h2>
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<p>a</p>
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<div class="prompt input_prompt">In [17]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="n">analysis</span> <span class="o">=</span> <span class="n">pg</span><span class="o">.</span><span class="n">analysis</span><span class="o">.</span><span class="n">Analysis</span><span class="p">(</span><span class="n">folder</span><span class="p">)</span>
<span class="n">df</span><span class="p">,</span> <span class="n">errors</span> <span class="o">=</span> <span class="n">analysis</span><span class="o">.</span><span class="n">add_runs</span><span class="p">(</span><span class="n">headers</span><span class="o">=</span><span class="p">[</span><span class="s">'Cation'</span><span class="p">,</span> <span class="s">'Anion'</span><span class="p">,</span> <span class="s">'Initial'</span><span class="p">],</span>
<span class="n">values</span><span class="o">=</span><span class="p">[[</span><span class="s">'emim'</span><span class="p">],</span> <span class="p">[</span><span class="s">'cl'</span><span class="p">],</span>
<span class="p">[</span><span class="s">'B'</span><span class="p">,</span> <span class="s">'BE'</span><span class="p">,</span> <span class="s">'BM'</span><span class="p">,</span> <span class="s">'F'</span><span class="p">,</span> <span class="s">'FE'</span><span class="p">,</span> <span class="s">'FM'</span><span class="p">]],</span>
<span class="n">init_pattern</span><span class="o">=</span><span class="s">'CJS1_{0}-{1}_{2}_init.com'</span><span class="p">,</span>
<span class="n">opt_pattern</span><span class="o">=</span><span class="s">'CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log'</span><span class="p">,</span>
<span class="n">freq_pattern</span><span class="o">=</span><span class="s">'CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_freq_unfrz.log'</span><span class="p">,</span>
<span class="n">nbo_pattern</span><span class="o">=</span><span class="s">'CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_pop-nbo-full-_unfrz.log'</span><span class="p">)</span>
<span class="k">print</span> <span class="s">'Read Errors:'</span><span class="p">,</span> <span class="n">errors</span>
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<pre>Read Errors: [{'Cation': 'emim', 'Initial': 'FM', 'Anion': 'cl'}]
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<div class=" highlight hl-ipython2"><pre><span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Opt'</span><span class="p">,</span> <span class="s">'is_optimised'</span><span class="p">)</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Energy (au)'</span><span class="p">,</span> <span class="s">'get_optimisation_E'</span><span class="p">,</span> <span class="n">units</span><span class="o">=</span><span class="s">'hartree'</span><span class="p">)</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Cation chain, $</span><span class="se">\\</span><span class="s">psi$'</span><span class="p">,</span> <span class="s">'calc_dihedral_angle'</span><span class="p">,</span> <span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">4</span><span class="p">,</span> <span class="mi">9</span><span class="p">,</span> <span class="mi">10</span><span class="p">])</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Cation Charge'</span><span class="p">,</span> <span class="s">'calc_nbo_charge'</span><span class="p">,</span> <span class="nb">range</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span> <span class="mi">20</span><span class="p">))</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">(</span><span class="s">'Anion Charge'</span><span class="p">,</span> <span class="s">'calc_nbo_charge'</span><span class="p">,</span> <span class="p">[</span><span class="mi">20</span><span class="p">])</span>
<span class="n">analysis</span><span class="o">.</span><span class="n">add_mol_property</span><span class="p">([</span><span class="s">'Anion-Cation, $r$'</span><span class="p">,</span> <span class="s">'Anion-Cation, $</span><span class="se">\\</span><span class="s">theta$'</span><span class="p">,</span> <span class="s">'Anion-Cation, $</span><span class="se">\\</span><span class="s">phi$'</span><span class="p">],</span>
<span class="s">'calc_polar_coords_from_plane'</span><span class="p">,</span> <span class="mi">3</span><span class="p">,</span> <span class="mi">2</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">20</span><span class="p">)</span>
<span class="n">df</span> <span class="o">=</span> <span class="n">analysis</span><span class="o">.</span><span class="n">get_table</span><span class="p">(</span><span class="n">row_index</span><span class="o">=</span><span class="p">[</span><span class="s">'Anion'</span><span class="p">,</span> <span class="s">'Cation'</span><span class="p">,</span> <span class="s">'Initial'</span><span class="p">],</span>
<span class="n">column_index</span><span class="o">=</span><span class="p">[</span><span class="s">'Cation'</span><span class="p">,</span> <span class="s">'Anion'</span><span class="p">,</span> <span class="s">'Anion-Cation'</span><span class="p">])</span>
<span class="n">df</span>
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<table border="1" class="dataframe">
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<tr>
<th></th>
<th></th>
<th></th>
<th colspan="2" halign="left"></th>
<th colspan="2" halign="left">Cation</th>
<th>Anion</th>
<th colspan="3" halign="left">Anion-Cation</th>
</tr>
<tr>
<th></th>
<th></th>
<th></th>
<th>Opt</th>
<th>Energy (au)</th>
<th>chain, $\psi$</th>
<th>Charge</th>
<th>Charge</th>
<th>$r$</th>
<th>$\theta$</th>
<th>$\phi$</th>
</tr>
<tr>
<th>Anion</th>
<th>Cation</th>
<th>Initial</th>
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<th></th>
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<th rowspan="5" valign="top">cl</th>
<th rowspan="5" valign="top">emim</th>
<th>B</th>
<td>True</td>
<td>-805.105</td>
<td>80.794</td>
<td>0.888</td>
<td>-0.888</td>
<td>0.420</td>
<td>-123.392</td>
<td>172.515</td>
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<th>BE</th>
<td>True</td>
<td>-805.105</td>
<td>80.622</td>
<td>0.887</td>
<td>-0.887</td>
<td>0.420</td>
<td>-123.449</td>
<td>172.806</td>
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<th>BM</th>
<td>True</td>
<td>-805.104</td>
<td>73.103</td>
<td>0.874</td>
<td>-0.874</td>
<td>0.420</td>
<td>124.121</td>
<td>-166.774</td>
</tr>
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<th>F</th>
<td>True</td>
<td>-805.118</td>
<td>147.026</td>
<td>0.840</td>
<td>-0.840</td>
<td>0.420</td>
<td>10.393</td>
<td>0.728</td>
</tr>
<tr>
<th>FE</th>
<td>True</td>
<td>-805.117</td>
<td>85.310</td>
<td>0.851</td>
<td>-0.851</td>
<td>0.417</td>
<td>-13.254</td>
<td>-4.873</td>
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<p>RadViz is a way of visualizing multi-variate data.</p>
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<div class=" highlight hl-ipython2"><pre><span class="n">ax</span> <span class="o">=</span> <span class="n">analysis</span><span class="o">.</span><span class="n">plot_radviz_comparison</span><span class="p">(</span><span class="s">'Anion'</span><span class="p">,</span> <span class="n">columns</span><span class="o">=</span><span class="nb">range</span><span class="p">(</span><span class="mi">4</span><span class="p">,</span> <span class="mi">10</span><span class="p">))</span>
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<p>The KMeans algorithm clusters data by trying to separate samples in n groups of equal variance</p>
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<div class="prompt input_prompt">In [20]:</div>
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<div class=" highlight hl-ipython2"><pre><span class="n">kwargs</span> <span class="o">=</span> <span class="p">{</span><span class="s">'mtype'</span><span class="p">:</span><span class="s">'optimised'</span><span class="p">,</span> <span class="s">'align_to'</span><span class="p">:[</span><span class="mi">3</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">1</span><span class="p">],</span>
<span class="s">'rotations'</span><span class="p">:[[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">90</span><span class="p">],</span> <span class="p">[</span><span class="o">-</span><span class="mi">90</span><span class="p">,</span> <span class="mi">90</span><span class="p">,</span> <span class="mi">0</span><span class="p">]],</span>
<span class="s">'axis_length'</span><span class="p">:</span><span class="mf">0.3</span><span class="p">}</span>
<span class="k">def</span> <span class="nf">show_groups</span><span class="p">(</span><span class="n">df</span><span class="p">):</span>
<span class="k">for</span> <span class="n">cat</span><span class="p">,</span> <span class="n">gf</span> <span class="ow">in</span> <span class="n">df</span><span class="o">.</span><span class="n">groupby</span><span class="p">(</span><span class="s">'Category'</span><span class="p">):</span>
<span class="k">print</span> <span class="s">'Category {0}:'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">cat</span><span class="p">)</span>
<span class="n">mols</span> <span class="o">=</span> <span class="n">analysis</span><span class="o">.</span><span class="n">yield_mol_images</span><span class="p">(</span><span class="n">rows</span><span class="o">=</span><span class="n">gf</span><span class="o">.</span><span class="n">index</span><span class="o">.</span><span class="n">tolist</span><span class="p">(),</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">)</span>
<span class="k">for</span> <span class="n">mol</span><span class="p">,</span> <span class="n">row</span> <span class="ow">in</span> <span class="nb">zip</span><span class="p">(</span><span class="n">mols</span><span class="p">,</span> <span class="n">gf</span><span class="o">.</span><span class="n">index</span><span class="o">.</span><span class="n">tolist</span><span class="p">()):</span>
<span class="k">print</span> <span class="s">'(row {0})'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">row</span><span class="p">)</span>
<span class="n">display</span><span class="p">(</span><span class="n">mol</span><span class="p">)</span>
<span class="n">show_groups</span><span class="p">(</span><span class="n">analysis</span><span class="o">.</span><span class="n">calc_kmean_groups</span><span class="p">(</span><span class="s">'Anion'</span><span class="p">,</span> <span class="s">'cl'</span><span class="p">,</span> <span class="mi">4</span><span class="p">,</span> <span class="n">columns</span><span class="o">=</span><span class="nb">range</span><span class="p">(</span><span class="mi">4</span><span class="p">,</span> <span class="mi">10</span><span class="p">)))</span>
</pre></div>
</div>
</div>
</div>
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<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>Category 0:
(row 3)
</pre>
</div>
</div>
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>
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<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>Category 1:
(row 0)
</pre>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
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>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>(row 1)
</pre>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
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"
>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>Category 2:
(row 2)
</pre>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
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>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
<div class="output_subarea output_stream output_stdout output_text">
<pre>Category 3:
(row 4)
</pre>
</div>
</div>
<div class="output_area"><div class="prompt"></div>
<div class="output_png output_subarea ">
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