def test_compound_operations(self):
g = 10 * Length(1, "m") / (Time(1, "s") ** 2)
e = Mass(1, "kg") * g * Length(1, "m")
self.assertEqual(str(e), "10.0 N m")
form_e = FloatWithUnit(10, unit="kJ mol^-1")
self.assertEqual(str(form_e.to("eV atom^-1")), "0.103642691905 eV atom^-1")
self.assertRaises(UnitError, form_e.to, "m s^-1")
a = FloatWithUnit(1.0, "Ha^3")
self.assertEqual(str(a.to("J^3")), "8.28672661615e-53 J^3")
a = FloatWithUnit(1.0, "Ha bohr^-2")
self.assertEqual(str(a.to("J m^-2")), "1556.89291457 J m^-2")
def test_compound_operations(self):
g = 10 * Length(1, "m") / (Time(1, "s")**2)
e = Mass(1, "kg") * g * Length(1, "m")
self.assertEqual(str(e), "10.0 N m")
form_e = FloatWithUnit(10, unit="kJ mol^-1").to("eV atom^-1")
self.assertAlmostEqual(float(form_e), 0.103642691905)
self.assertEqual(str(form_e.unit), "eV atom^-1")
self.assertRaises(UnitError, form_e.to, "m s^-1")
a = FloatWithUnit(1.0, "Ha^3")
b = a.to("J^3")
self.assertAlmostEqual(b, 8.28672661615e-53)
self.assertEqual(str(b.unit), "J^3")
a = FloatWithUnit(1.0, "Ha bohr^-2")
b = a.to("J m^-2")
self.assertAlmostEqual(b, 1556.893078472351)
self.assertEqual(str(b.unit), "J m^-2")
def test_compound_operations(self):
g = 10 * Length(1, "m") / (Time(1, "s") ** 2)
e = Mass(1, "kg") * g * Length(1, "m")
self.assertEqual(str(e), "10.0 N m")
form_e = FloatWithUnit(10, unit="kJ mol^-1").to("eV atom^-1")
self.assertAlmostEqual(float(form_e), 0.103642691905)
self.assertEqual(str(form_e.unit), "eV atom^-1")
self.assertRaises(UnitError, form_e.to, "m s^-1")
a = FloatWithUnit(1.0, "Ha^3")
b = a.to("J^3")
self.assertAlmostEqual(b, 8.28672661615e-53)
self.assertEqual(str(b.unit), "J^3")
a = FloatWithUnit(1.0, "Ha bohr^-2")
b = a.to("J m^-2")
self.assertAlmostEqual(b, 1556.893078472351)
self.assertEqual(str(b.unit), "J m^-2")
print(error)
exit()
# print stable_result.name, phase.get_form_energy(stable_result)
(compo,
factor) = stable_result.composition.get_reduced_composition_and_factor()
form_energy[stable_result.name] = phase.get_form_energy(stable_result) / factor
reaction = ComputedReaction(stable_formula, [stable_result])
energy = FloatWithUnit(reaction.calculated_reaction_energy, "eV atom^-1")
json_result = dict()
json_result["reaction"] = str(reaction)
value1 = dict()
value1["value"] = energy.to("kJ mol^-1")
value1["unit"] = "kJ mol^-1"
value2 = dict()
value2["value"] = energy.to("eV atom^-1")
value2["unit"] = "eV"
json_result["value1"] = value1
json_result["value2"] = value2
json_result["formationenergy"] = form_energy
final_dir = output_path + "/" + "output.json"
print(final_dir)
with open(final_dir, 'w') as outfile:
json.dump(json_result, outfile)
def find_theo_redenth(compstr):
"""
Finds theoretical redox enthalpies from the Materials Project from perovskite to brownmillerite
based partially on https://github.com/materialsproject/pymatgen/blob/b3e972e293885c5b3c69fb3e9aa55287869d4d84/
examples/Calculating%20Reaction%20Energies%20with%20the%20Materials%20API.ipynb
:param compstr: composition as a string
:return:
red_enth: redox enthalpy in kJ/mol O
"""
compstr_perovskite = compstr.split("O")[0] + "O3"
comp_spl = split_comp(compstr)
chem_sys = ""
for i in range(len(comp_spl)):
if comp_spl[i] is not None:
chem_sys = chem_sys + comp_spl[i][0] + "-"
chem_sys = chem_sys + "O"
chem_sys = chem_sys.split("-")
all_entries = mpr.get_entries_in_chemsys(chem_sys)
# This method simply gets the lowest energy entry for all entries with the same composition.
def get_most_stable_entry(formula):
relevant_entries = [entry for entry in all_entries if
entry.composition.reduced_formula == Composition(formula).reduced_formula]
relevant_entries = sorted(relevant_entries, key=lambda e: e.energy_per_atom)
return relevant_entries[0]
formula_spl = [''.join(g) for _, g in groupby(str(compstr), str.isalpha)]
perov_formula = []
for k in range(len(formula_spl)):
try:
perov_formula += str(int(float(formula_spl[k]) * 8))
except ValueError:
perov_formula += str(formula_spl[k])
perov_formula = "".join(perov_formula)
perov_formula = str(perov_formula).split("O")[0] + "O24"
perovskite = get_most_stable_entry(perov_formula)
brownm_formula = []
for k in range(len(formula_spl)):
try:
brownm_formula += str(int(float(formula_spl[k]) * 32))
except ValueError:
brownm_formula += str(formula_spl[k])
brownm_formula = "".join(brownm_formula)
brownm_formula = str(brownm_formula).split("O")[0] + "O80"
brownmillerite = get_most_stable_entry(brownm_formula)
# for oxygen: do not use the most stable phase O8 but the most stable O2 phase
def get_oxygen():
relevant_entries = [entry for entry in all_entries if
entry.composition == Composition("O2")]
relevant_entries = sorted(relevant_entries, key=lambda e: e.energy_per_atom)
return relevant_entries[0]
oxygen = get_oxygen()
reaction = ComputedReaction([perovskite], [brownmillerite, oxygen])
energy = FloatWithUnit(reaction.calculated_reaction_energy, "eV atom^-1")
# figure out the stoichiometry of O2 in the reaction equation in order to normalize the energies per mol of O
try:
o_stoich = float(str(str(reaction.as_dict).split(" O2")[0]).split()[-1])
except ValueError:
o_stoich = 1
# energy in J/mol per mol of O2
ener = (float(energy.to("kJ mol^-1")) * 1000) / o_stoich
# per mol of O
ener = ener / 2
return ener
relevant_entries = sorted(relevant_entries,
key=lambda e: e.energy_per_atom)
return relevant_entries[0]
CaO = get_most_stable_entry("CaO")
CO2 = get_most_stable_entry("CO2")
CaCO3 = get_most_stable_entry("CaCO3")
reaction = ComputedReaction([CaO, CO2], [CaCO3]) #得到化学反应
energy = FloatWithUnit(reaction.calculated_reaction_energy,
"eV atom^-1") #计算化学反应的能量，并且转换单位
print("Caculated")
print(reaction)
print("Reaction energy = {}".format(energy.to("kJ mol^-1")))
# The following portions demonstrate how to get the experimental values as well.
exp_CaO = a.get_exp_entry("CaO") #获得ExpEntry对象，可用于实验数据分析
exp_CaCO3 = a.get_exp_entry("CaCO3")
#Unfortunately, the Materials Project database does not have gas phase experimental entries. This is the value from NIST. We manually create the entry.
#这是一个气相实验，而且数据库没有关于这个的数据条目，所以我们要自己创建
#NIST是化学信息的标准参考数据库
exp_CO2 = ComputedEntry("CO2", -393.51) #Exp entries should be in kJ/mol.
exp_reaction = ComputedReaction([exp_CaO, exp_CO2], [exp_CaCO3])
print("Experimental")
print(exp_reaction)
print("Reaction energy = {} kJ mol^-1".format(
