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<h2>Prerequisites<a class="headerlink" href="#prerequisites" title="Permalink to this headline"></a></h2>
<p>LLEPE requires python3 (&gt;=3.5) with the development headers.</p>
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<p>To install the latest master version:</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>pip install git+https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
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<p>To contribute to Stable-Baselines, with support for running tests and building the documentation.</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git <span class="o">&amp;&amp;</span> <span class="nb">cd</span> parameter-estimation
pip install -e .<span class="o">[</span>docs,tests<span class="o">]</span>
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<div class="section" id="getting-started">
<span id="quickstart"></span><h1>Getting Started<a class="headerlink" href="#getting-started" title="Permalink to this headline"></a></h1>
<p>Here is a quick example of how to fit an xml thermodynamic model to experimental data.</p>
<p>This code fits Nd standard enthalpy in the &quot;twophase.xml&quot; cantera file to the
experimental data in &quot;Nd_exp_data.csv&quot;.</p>
<p>This code requires that you copy and paste the &quot;elementz.xml&quot; file in the llepe's data folder into
the Cantera's data folder located in your environments site-packages folder.</p>
<p>The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the
aqueous phase.</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">llepe</span> <span class="kn">import</span> <span class="n">LLEPE</span>
<span class="n">opt_dict</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;Nd(H(A)2)3(org)_h0&#39;</span><span class="p">:</span> <span class="p">{</span><span class="s1">&#39;upper_element_name&#39;</span><span class="p">:</span> <span class="s1">&#39;species&#39;</span><span class="p">,</span>
<span class="s1">&#39;upper_attrib_name&#39;</span><span class="p">:</span> <span class="s1">&#39;name&#39;</span><span class="p">,</span>
<span class="s1">&#39;upper_attrib_value&#39;</span><span class="p">:</span> <span class="s1">&#39;Nd(H(A)2)3(org)&#39;</span><span class="p">,</span>
<span class="s1">&#39;lower_element_name&#39;</span><span class="p">:</span> <span class="s1">&#39;h0&#39;</span><span class="p">,</span>
<span class="s1">&#39;lower_attrib_name&#39;</span><span class="p">:</span> <span class="kc">None</span><span class="p">,</span>
<span class="s1">&#39;lower_attrib_value&#39;</span><span class="p">:</span> <span class="kc">None</span><span class="p">,</span>
<span class="s1">&#39;input_format&#39;</span><span class="p">:</span> <span class="s1">&#39;</span><span class="si">{0}</span><span class="s1">&#39;</span><span class="p">,</span>
<span class="s1">&#39;input_value&#39;</span><span class="p">:</span> <span class="o">-</span><span class="mf">4.7e6</span><span class="p">}}</span>
<span class="n">searcher_parameters</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;exp_data&#39;</span><span class="p">:</span> <span class="s1">&#39;Nd_exp_data.csv&#39;</span><span class="p">,</span>
<span class="s1">&#39;phases_xml_filename&#39;</span><span class="p">:</span> <span class="s1">&#39;twophase.xml&#39;</span><span class="p">,</span>
<span class="s1">&#39;opt_dict&#39;</span><span class="p">:</span> <span class="n">opt_dict</span><span class="p">,</span>
<span class="s1">&#39;phase_names&#39;</span><span class="p">:</span> <span class="p">[</span><span class="s1">&#39;HCl_electrolyte&#39;</span><span class="p">,</span> <span class="s1">&#39;PC88A_liquid&#39;</span><span class="p">],</span>
<span class="s1">&#39;aq_solvent_name&#39;</span><span class="p">:</span> <span class="s1">&#39;H2O(L)&#39;</span><span class="p">,</span>
<span class="s1">&#39;extractant_name&#39;</span><span class="p">:</span> <span class="s1">&#39;(HA)2(org)&#39;</span><span class="p">,</span>
<span class="s1">&#39;diluant_name&#39;</span><span class="p">:</span> <span class="s1">&#39;dodecane&#39;</span><span class="p">,</span>
<span class="s1">&#39;complex_names&#39;</span><span class="p">:</span> <span class="p">[</span><span class="s1">&#39;Nd(H(A)2)3(org)&#39;</span><span class="p">],</span>
<span class="s1">&#39;extracted_species_ion_names&#39;</span><span class="p">:</span> <span class="p">[</span><span class="s1">&#39;Nd+++&#39;</span><span class="p">],</span>
<span class="s1">&#39;aq_solvent_rho&#39;</span><span class="p">:</span> <span class="mf">1000.0</span><span class="p">,</span>
<span class="s1">&#39;extractant_rho&#39;</span><span class="p">:</span> <span class="mf">960.0</span><span class="p">,</span>
<span class="s1">&#39;diluant_rho&#39;</span><span class="p">:</span> <span class="mf">750.0</span><span class="p">}</span>
<span class="n">searcher</span> <span class="o">=</span> <span class="n">LLEPE</span><span class="p">(</span><span class="o">**</span><span class="n">searcher_parameters</span><span class="p">)</span>
<span class="n">est_enthalpy</span> <span class="o">=</span> <span class="n">searcher</span><span class="o">.</span><span class="n">fit</span><span class="p">()</span>
<span class="n">searcher</span><span class="o">.</span><span class="n">update_xml</span><span class="p">(</span><span class="n">est_enthalpy</span><span class="p">)</span>
<span class="n">searcher</span><span class="o">.</span><span class="n">parity_plot</span><span class="p">(</span><span class="n">print_r_squared</span><span class="o">=</span><span class="kc">True</span><span class="p">)</span>
</pre></div>
</div>
<p>The code should return something like this</p>
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