Added docs and generalized to multiple species

This commit is contained in:
titusquah
2020-06-12 08:24:51 -06:00
parent a0e8bdb9fd
commit f07fb03b93
101 changed files with 23151 additions and 0 deletions

View File

@@ -0,0 +1,44 @@
.. _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.

View File

@@ -0,0 +1,36 @@
.. _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