def test_get_corrections_dict(self):
compat = MaterialsProjectCompatibility()
ggacompat = MaterialsProjectCompatibility("GGA")
#Correct parameters
entry = ComputedEntry(
'Fe2O3',
-1,
0.0,
parameters={
'is_hubbard':
True,
'hubbards': {
'Fe': 5.3,
'O': 0
},
'run_type':
'GGA+U',
'potcar_symbols':
['PAW_PBE Fe_pv 06Sep2000', 'PAW_PBE O 08Apr2002']
})
c = compat.get_corrections_dict(entry)
self.assertAlmostEqual(c["MP Gas Correction"], -2.10687)
self.assertAlmostEqual(c["MP Advanced Correction"], -5.466)
entry.parameters["is_hubbard"] = False
del entry.parameters["hubbards"]
c = ggacompat.get_corrections_dict(entry)
self.assertNotIn("MP Advanced Correction", c)
def test_get_corrections_dict(self):
compat = MaterialsProjectCompatibility()
ggacompat = MaterialsProjectCompatibility("GGA")
#Correct parameters
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'O': 0},
'run_type': 'GGA+U',
'potcar_symbols': ['PAW_PBE Fe_pv 06Sep2000',
'PAW_PBE O 08Apr2002']})
c = compat.get_corrections_dict(entry)
self.assertAlmostEqual(c["MP Gas Correction"], -2.10687)
self.assertAlmostEqual(c["MP Advanced Correction"], -5.466)
entry.parameters["is_hubbard"] = False
del entry.parameters["hubbards"]
c = ggacompat.get_corrections_dict(entry)
self.assertNotIn("MP Advanced Correction", c)
def test_get_corrections_dict(self):
compat = MaterialsProjectCompatibility(check_potcar_hash=False)
ggacompat = MaterialsProjectCompatibility("GGA", check_potcar_hash=False)
#Correct parameters
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': "7a25bc5b9a5393f46600a4939d357982"}]})
c = compat.get_corrections_dict(entry)
self.assertAlmostEqual(c["MP Anion Correction"], -2.10687)
self.assertAlmostEqual(c["MP Advanced Correction"], -5.466)
entry.parameters["is_hubbard"] = False
del entry.parameters["hubbards"]
c = ggacompat.get_corrections_dict(entry)
self.assertNotIn("MP Advanced Correction", c)
def test_get_corrections_dict(self):
compat = MaterialsProjectCompatibility(check_potcar_hash=False)
ggacompat = MaterialsProjectCompatibility("GGA", check_potcar_hash=False)
#Correct parameters
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': "7a25bc5b9a5393f46600a4939d357982"}]})
c = compat.get_corrections_dict(entry)
self.assertAlmostEqual(c["MP Anion Correction"], -2.10687)
self.assertAlmostEqual(c["MP Advanced Correction"], -5.466)
entry.parameters["is_hubbard"] = False
del entry.parameters["hubbards"]
c = ggacompat.get_corrections_dict(entry)
self.assertNotIn("MP Advanced Correction", c)
