def test_read_write_csv(self):
Zn_solids = ["Zn", "ZnO", "ZnO2"]
sol_g = [0.0, -3.338, -1.315]
Zn_ions = ["Zn[2+]", "ZnOH[+]", "HZnO2[-]", "ZnO2[2-]", "ZnO"]
liq_g = [-1.527, -3.415, -4.812, -4.036, -2.921]
liq_conc = [1e-6, 1e-6, 1e-6, 1e-6, 1e-6]
solid_entry = list()
for sol in Zn_solids:
comp = Composition(sol)
delg = sol_g[Zn_solids.index(sol)]
solid_entry.append(PourbaixEntry(PDEntry(comp, delg)))
ion_entry = list()
for ion in Zn_ions:
comp_ion = Ion.from_formula(ion)
delg = liq_g[Zn_ions.index(ion)]
conc = liq_conc[Zn_ions.index(ion)]
PoE = PourbaixEntry(IonEntry(comp_ion, delg))
PoE.set_conc(conc)
ion_entry.append(PoE)
entries = solid_entry + ion_entry
PourbaixEntryIO.to_csv("pourbaix_test_entries.csv", entries)
(elements, entries) = PourbaixEntryIO.from_csv(
"pourbaix_test_entries.csv")
self.assertEqual(elements,
[Element('Zn'), Element('H'), Element('O')],
"Wrong elements!")
self.assertEqual(len(entries), 8, "Wrong number of entries!")
os.remove("pourbaix_test_entries.csv")
def test_read_write_csv(self):
Zn_solids = ["Zn", "ZnO", "ZnO2"]
sol_g = [0.0, -3.338, -1.315]
Zn_ions = ["Zn[2+]", "ZnOH[+]", "HZnO2[-]", "ZnO2[2-]", "ZnO"]
liq_g = [-1.527, -3.415, -4.812, -4.036, -2.921]
liq_conc = [1e-6, 1e-6, 1e-6, 1e-6, 1e-6]
solid_entry = list()
for sol in Zn_solids:
comp = Composition(sol)
delg = sol_g[Zn_solids.index(sol)]
solid_entry.append(PourbaixEntry(PDEntry(comp, delg)))
ion_entry = list()
for ion in Zn_ions:
comp_ion = Ion.from_formula(ion)
delg = liq_g[Zn_ions.index(ion)]
conc = liq_conc[Zn_ions.index(ion)]
PoE = PourbaixEntry(IonEntry(comp_ion, delg))
PoE.conc = conc
ion_entry.append(PoE)
entries = solid_entry + ion_entry
PourbaixEntryIO.to_csv("pourbaix_test_entries.csv", entries)
(elements,
entries) = PourbaixEntryIO.from_csv("pourbaix_test_entries.csv")
self.assertEqual(
elements, [Element('Zn'),
Element('H'), Element('O')], "Wrong elements!")
self.assertEqual(len(entries), 8, "Wrong number of entries!")
os.remove("pourbaix_test_entries.csv")
Created on Wed Feb 28 15:40:02 2018
@author: jherfson
"""
from pymatgen.analysis.pourbaix.entry import PourbaixEntry, IonEntry #, MultiEntry
from pymatgen.analysis.pourbaix.entry import PourbaixEntryIO
from pymatgen.analysis.phase_diagram import PDEntry
from pymatgen.core.ion import Ion
from pymatgen.core.structure import Composition
Zn_solids = ["Zn", "ZnO", "ZnO2"]
sol_g = [0.0, -3.338, -1.315]
Zn_ions = ["Zn[2+]", "ZnOH[+]", "HZnO2[-]", "ZnO2[2-]", "ZnO"]
liq_g = [-1.527, -3.415, -4.812, -4.036, -2.921]
liq_conc = [1e-6, 1e-6, 1e-6, 1e-6, 1e-6]
solid_entry = list()
for sol in Zn_solids:
comp = Composition(sol)
delg = sol_g[Zn_solids.index(sol)]
solid_entry.append(PourbaixEntry(PDEntry(comp, delg)))
ion_entry = list()
for ion in Zn_ions:
comp_ion = Ion.from_formula(ion)
delg = liq_g[Zn_ions.index(ion)]
conc = liq_conc[Zn_ions.index(ion)]
PoE = PourbaixEntry(IonEntry(comp_ion, delg))
PoE.conc = conc
ion_entry.append(PoE)
entries = solid_entry + ion_entry
PourbaixEntryIO.to_csv("pourbaix_test_entries.csv", entries)
