renamed for rtd

docs/_build/html/_sources/guide/install.rst.txt

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+.. _install:
+
+************
+Installation
+************
+
+
+Prerequisites
+=============
+
+LLEPE requires python3 (>=3.5) with the development headers. 
+
+
+Stable Release
+==============
+
+There is currently no stable release
+
+
+Bleeding-edge version
+=====================
+
+To install the latest master version:
+
+.. code-block:: bash
+
+	pip install git+https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
+
+
+Development version
+===================
+
+To contribute to Stable-Baselines, with support for running tests and building the documentation.
+
+.. code-block:: bash
+
+    git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git && cd parameter-estimation
+    pip install -e .[docs,tests]
+
+
+Using Docker Images
+===================
+
+Not set up yet.

docs/_build/html/_sources/guide/quickstart.rst.txt

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+.. _quickstart:
+
+***************
+Getting Started
+***************
+
+Here is a quick example of how to fit an xml thermodynamic model to experimental data.
+
+This code fits Nd standard enthalpy in the "twophase.xml" cantera file to the 
+experimental data in "Nd_exp_data.csv".
+
+This code requires that you copy and paste the "elementz.xml" file in the llepe's data folder into 
+the Cantera's data folder located in your environments site-packages folder.
+
+The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the 
+aqueous phase.
+
+.. code-block:: python
+
+	from llepe import LLEPE
+	opt_dict = {'Nd(H(A)2)3(org)_h0': {'upper_element_name': 'species',
+                              'upper_attrib_name': 'name',
+                              'upper_attrib_value': 'Nd(H(A)2)3(org)',
+                              'lower_element_name': 'h0',
+                              'lower_attrib_name': None,
+                              'lower_attrib_value': None,
+                              'input_format': '{0}',
+                              'input_value': -4.7e6}}
+
+	searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
+						   'phases_xml_filename': 'twophase.xml',
+						   'opt_dict': opt_dict,
+						   'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
+						   'aq_solvent_name': 'H2O(L)',
+						   'extractant_name': '(HA)2(org)',
+						   'diluant_name': 'dodecane',
+						   'complex_names': ['Nd(H(A)2)3(org)'],
+						   'extracted_species_ion_names': ['Nd+++'],
+						   'aq_solvent_rho': 1000.0,
+						   'extractant_rho': 960.0,
+						   'diluant_rho': 750.0}
+	searcher = LLEPE(**searcher_parameters)
+	est_enthalpy = searcher.fit()
+	searcher.update_xml(est_enthalpy)
+	searcher.parity_plot(print_r_squared=True)
+	
+The code should return something like this
+
+.. figure:: ../_static/img/quick_start_output.png

docs/_build/html/_sources/index.rst.txt

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+.. reeps documentation master file, created by Titus Quah
+   sphinx-quickstart on Tue Jun  9 10:13:23 2020.
+   You can adapt this file completely to your liking, but it should at least
+   contain the root `toctree` directive.
+
+Welcome to llepe's docs! - the Liquid-Liquid Extraction Parameter Estimator
+===========================================================================
+LLEPE is a package for thermodynamic parameter estimation for liquid-liquid extraction modeling
+
+LLEPE takes experimental data in a csv and system data in a xml.
+
+The package then uses Cantera, another python package, to simulate equilibrium.
+
+Error between predicted and experimental data is then minimized.
+
+.. toctree::
+   :maxdepth: 2
+   :caption: User Guide
+   
+   guide/install
+   guide/quickstart
+   
+.. toctree::
+   :maxdepth: 1
+   :caption: Searchers
+   
+   modules/reeps
+   
+
+
+
+
+Indices and tables
+==================
+
+* :ref:`genindex`
+* :ref:`modindex`
+* :ref:`search`

docs/_build/html/_sources/modules/reeps.rst.txt

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+.. _reeps:
+
+.. automodule:: llepe
+
+LLEPE
+=====
+
+
+
+Parameters
+----------
+
+.. autoclass:: LLEPE
+  :members:
+  :inherited-members: