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# LLEPE
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LLEPE (Liquid-Liquid Extraction Parameter Estimator) is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.
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## Installation
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To install llepe, clone the repository with the command
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```
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$ git clone https://github.com/ANL-CEEESA/LLEPE.git
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```
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Navigate into the LLEPE folder with
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```
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cd LLEPE
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```
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and run the command below in your terminal
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```
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$ pip install -e.
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```
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For docs and tests, run
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```
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$ pip install -e .[docs,tests]
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```
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### Dependencies
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llepe uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib
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## Usage
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Check out examples in docs/_Examples
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## Example
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```python
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from llepe import LLEPE
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opt_dict = {'Nd(H(A)2)3(org)_h0': {'upper_element_name': 'species',
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'upper_attrib_name': 'name',
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'upper_attrib_value': 'Nd(H(A)2)3(org)',
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'lower_element_name': 'h0',
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'lower_attrib_name': None,
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'lower_attrib_value': None,
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'input_format': '{0}',
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'input_value': -4.7e6}}
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searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
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'phases_xml_filename': 'twophase.xml',
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'opt_dict': opt_dict,
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'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
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'aq_solvent_name': 'H2O(L)',
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'extractant_name': '(HA)2(org)',
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'diluant_name': 'dodecane',
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'complex_names': ['Nd(H(A)2)3(org)'],
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'extracted_species_ion_names': ['Nd+++'],
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'aq_solvent_rho': 1000.0,
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'extractant_rho': 960.0,
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'diluant_rho': 750.0}
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searcher = LLEPE(**searcher_parameters)
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est_enthalpy = searcher.fit()
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searcher.update_xml(est_enthalpy)
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searcher.parity_plot(print_r_squared=True)
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```
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## Documentation
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Readthedocs documentation are here: https://llepe.readthedocs.io/en/latest/index.html
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## Acknowledgements
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Based upon work supported by funding from Argonne National Laboratory provided by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE), under contract DE-AC02-06CH11357
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## Citing LLEPE
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If you use LLEPE in your research , we kindly request that you cite the package as follows:
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T. Quah and C. O. Iloeje, “Liquid--Liquid Extraction Thermodynamic Parameter Estimator (LLEPE) for Multicomponent Separation Systems,” in Materials Processing Fundamentals 2021, 2021, pp. 107–120, doi: https://doi.org/10.1007/978-3-030-65253-1_9.
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