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titusquah
2020-07-27 14:57:22 -06:00
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README.md
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# 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
LLEPE (Liquid-Liquid Extraction Parameter Estimator) is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.
## Installation
To install REEPS, clone the repository with the command
To install llepe, clone the repository with the command
```
$ git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
@@ -19,16 +19,42 @@ and run the command below in your terminal
```
$ pip install -e.
```
For docs and tests, run
```
$ pip install -e .[docs,tests]
```
### Dependencies
REEPS uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib
llepe uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib
## Usage
Check out examples in docs/examples
Readthedocs documentation are in docs/build/html/index.html
```python
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())
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)
```