Added docs and generalized to multiple species

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titusquah
2020-06-12 08:24:51 -06:00
parent a0e8bdb9fd
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.. _install:
************
Installation
************
Prerequisites
=============
REEPS 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.

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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".
The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the
aqueous phase.
.. code-block:: python
from reeps import REEPS
searcher_parameters = {'exp_csv_filename': 'Nd_exp_data.csv',
'phases_xml_filename': 'twophase.xml',
'opt_dict': {'Nd(H(A)2)3(org)': {'h0': -4.7e6}},
'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)'],
'rare_earth_ion_names': ['Nd+++'],
'aq_solvent_rho': 1000.0,
'extractant_rho': 960.0,
'diluant_rho': 750.0}
searcher = REEPS(**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

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docs/build/html/_sources/index.rst.txt vendored Normal file
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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 reeps's docs! - the Rare earth element parameter searcher
====================================================================
REEPS is a package for thermodynamic parameter estimation specifically
for rare earth element extraction modeling.
REEPS 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`

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.. _reeps:
.. automodule:: reeps
REEPS
=====
Parameters
----------
.. autoclass:: REEPS
:members:
:inherited-members: