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Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation

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titusquah
2020-06-03 12:31:22 -06:00
parent 52c8efc05e
commit 2bb9b7c24a
6 changed files with 91 additions and 68 deletions
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1
tests/one_comp_settings.txt
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@@ -1 +0,0 @@
{"exp_csv_filename": "../data/csvs/exp_data.csv", "phases_xml_filename": "../data/xmls/twophase.xml", "x_guess": 0.96, "h_guess": -4856609000.0, "phase_names": ["HCl_electrolyte", "PC88A_liquid"], "aq_solvent_name": "H2O(L)", "extractant_name": "(HA)2(org)", "diluant_name": "dodecane", "complex_name": "Nd(H(A)2)3(org)", "rare_earth_ion_name": "Nd+++", "aq_solvent_rho": 1000.0, "extractant_rho": 960.0, "diluant_rho": 750.0}

5
tests/test_reeps.py
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@@ -5,8 +5,9 @@ sys.path.append('../')
from reeps import REEPS
with open('one_comp_settings.txt') as file:
with open('one_ree_settings.txt') as file:
testing_params = json.load(file)
beaker = REEPS(**testing_params)
minimizer_kwargs = {"method": 'SLSQP',
@@ -15,5 +16,7 @@ minimizer_kwargs = {"method": 'SLSQP',
"options": {'disp': True, 'maxiter': 1000, 'ftol': 1e-6}}
est_enthalpy = beaker.fit(minimizer_kwargs)
print(est_enthalpy)
# info_dict = {"Nd(H(A)2)3(org)": {"h0": est_enthalpy}}
#
beaker.update_xml(est_enthalpy)
beaker.parity_plot()