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Toolkit for estimating standard thermodynamic parameters for Gibbs minimization
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updated to LLEPE 		5 years ago
.idea updated to LLEPE 5 years ago
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llepe changed REEPS name to LLEPE, modified opt_dict to deal with more general xml properties, 5 years ago
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README.md Added r-squared printout to parity plot. Fixed default optimizer to detect number of dimensions and update bounds to match. 5 years ago
setup.py updated to LLEPE 5 years ago

README.md

REEPS

REEPS (Rare Earth Element Parameter Searcher) is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization. Extend a methodology for estimating standard thermodynamic parameters for Gibbs minimization in multiphase, multicomponent separations systems

Installation

To install REEPS, clone the repository with the command

$ git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git

Navigate into the parameter-estimation folder with

cd parameter-estimation

and run the command below in your terminal

$ pip install -e.

Dependencies

REEPS uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib

Usage

Check out examples in docs/examples

from reeps import REEPS
searcher = REEPS(**REEPS_parameters_dictionary)
optimized_parameter_dictionary = searcher.fit()
searcher.update_xml(optimized_parameter_dictionary)
searcher.parity_plot()
print(seacher.r_squared())