ANL-CEEESA
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LLEPE
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titusquah 5 years ago
parent 3c0ccc6b30
commit ae6aa4291a
4 changed files with 77 additions and 46 deletions
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5
.idea/dictionaries/Titus.xml
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<words>
<w>diluant</w>
<w>dodecane</w>
<w>extractant</w>
<w>kmol</w>
<w>ndarray</w>
<w>reeps</w>
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88
.idea/workspace.xml
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25
methods.py
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@ -1,25 +0,0 @@
import cantera as ct
import pandas as pd
class REEGEMParamFit:
"""Takes in experimental data
Returns parameters for GEM
:param exp_csv_file: (str) csv file containing experimental data
:param param_xml_file: (str) xml file with parameters for equilibrium calc
:param x_guess: (float) guess for multiplier variable
:param h_guess: (float) initial guess standard enthalpy (J/kmol)
:param phase_names: (list) names of phases in xml file
"""
def __init__(self,
exp_csv_file,
param_xml_file,
x_guess=1,
h_guess=-4856609.0E3,
phase_names=['HCl_electrolyte', 'PC88A_liquid']
):
self.x_guess = x_guess
self.h_guess = h_guess
exp_df = pd.read_csv(exp_csv_file)
phases = ct.import_phases(param_xml_file, phase_names)

5
tests/test1.py
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@ -0,0 +1,5 @@
import sys
sys.path.append('../')
from reeps import REEPS
testing=
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