class MaterialsProjectCompatibilityTest(unittest.TestCase):
def setUp(self):
self.entry1 = 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'}]})
self.entry_sulfide = ComputedEntry(
'FeS', -1, 0.0,
parameters={'is_hubbard': False,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.entry2 = ComputedEntry(
'Fe3O4', -2, 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'}]})
self.entry3 = ComputedEntry(
'FeO', -2, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 4.3, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.compat = MaterialsProjectCompatibility(check_potcar_hash=False)
self.ggacompat = MaterialsProjectCompatibility("GGA", check_potcar_hash=False)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_process_entry(self):
#Correct parameters
self.assertIsNotNone(self.compat.process_entry(self.entry1))
self.assertIsNone(self.ggacompat.process_entry(self.entry1))
#Correct parameters
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': False, "hubbards": {}, 'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
self.assertIsNotNone(self.ggacompat.process_entry(entry))
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'}]})
self.assertIsNotNone(self.compat.process_entry(entry))
def test_correction_values(self):
# test_corrections
self.assertAlmostEqual(self.compat.process_entry(self.entry1).correction,
- 2.733 * 2 - 0.70229 * 3)
entry = ComputedEntry(
'FeF3', -2, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'F': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE F 08Apr2002',
'hash': '180141c33d032bfbfff30b3bea9d23dd'}]})
self.assertIsNotNone(self.compat.process_entry(entry))
#Check actual correction
self.assertAlmostEqual(self.compat.process_entry(entry).correction, -2.733)
self.assertAlmostEqual(self.compat.process_entry(
self.entry_sulfide).correction, -0.66346)
def test_U_values(self):
#Wrong U value
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 5.2, 'O': 0}, 'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
#GGA run of U
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': False, 'hubbards': None,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
#GGA+U run of non-U
entry = ComputedEntry(
'Al2O3', -1, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Al': 5.3, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel': 'PAW_PBE Al 06Sep2000',
'hash': '805c888bbd2793e462311f6a20d873d9'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
#Materials project should not have a U for sulfides
entry = ComputedEntry(
'FeS2', -2, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'S': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{"titel": 'PAW_PBE S 08Apr2002',
'hash': "f7f8e4a74a6cbb8d63e41f4373b54df2"}]})
self.assertIsNone(self.compat.process_entry(entry))
def test_wrong_psp(self):
#Wrong psp
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 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
def test_element_processing(self):
entry = ComputedEntry(
'O', -1, 0.0,
parameters={'is_hubbard': False, 'hubbards': {},
'potcar_spec': [{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}],
'run_type': 'GGA'})
entry = self.compat.process_entry(entry)
# self.assertEqual(entry.entry_id, -8)
self.assertAlmostEqual(entry.energy, -1)
self.assertAlmostEqual(self.ggacompat.process_entry(entry).energy,
-1)
def test_get_explanation_dict(self):
compat = MaterialsProjectCompatibility(check_potcar_hash=False)
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"}]})
d = compat.get_explanation_dict(entry)
self.assertEqual('MPRelaxSet Potcar Correction', d["corrections"][0][
"name"])
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_process_entries(self):
entries = self.compat.process_entries([self.entry1,
self.entry2,
self.entry3])
self.assertEqual(len(entries), 2)
def test_msonable(self):
compat_dict = self.compat.as_dict()
decoder = MontyDecoder()
temp_compat = decoder.process_decoded(compat_dict)
self.assertIsInstance(temp_compat,MaterialsProjectCompatibility)
class MaterialsProjectCompatibilityTest(unittest.TestCase):
def setUp(self):
self.entry1 = 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'}]})
self.entry_sulfide = ComputedEntry(
'FeS', -1, 0.0,
parameters={'is_hubbard': False,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.entry2 = ComputedEntry(
'Fe3O4', -2, 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'}]})
self.entry3 = ComputedEntry(
'FeO', -2, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 4.3, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.compat = MaterialsProjectCompatibility(check_potcar_hash=False)
self.ggacompat = MaterialsProjectCompatibility("GGA", check_potcar_hash=False)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_process_entry(self):
#Correct parameters
self.assertIsNotNone(self.compat.process_entry(self.entry1))
self.assertIsNone(self.ggacompat.process_entry(self.entry1))
#Correct parameters
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': False, "hubbards": {}, 'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
self.assertIsNotNone(self.ggacompat.process_entry(entry))
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'}]})
self.assertIsNotNone(self.compat.process_entry(entry))
def test_correction_values(self):
# test_corrections
self.assertAlmostEqual(self.compat.process_entry(self.entry1).correction,
- 2.733 * 2 - 0.70229 * 3)
entry = ComputedEntry(
'FeF3', -2, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'F': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE F 08Apr2002',
'hash': '180141c33d032bfbfff30b3bea9d23dd'}]})
self.assertIsNotNone(self.compat.process_entry(entry))
#Check actual correction
self.assertAlmostEqual(self.compat.process_entry(entry).correction, -2.733)
self.assertAlmostEqual(self.compat.process_entry(
self.entry_sulfide).correction, -0.66346)
def test_U_values(self):
#Wrong U value
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 5.2, 'O': 0}, 'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
#GGA run of U
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': False, 'hubbards': None,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
#GGA+U run of non-U
entry = ComputedEntry(
'Al2O3', -1, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Al': 5.3, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel': 'PAW_PBE Al 06Sep2000',
'hash': '805c888bbd2793e462311f6a20d873d9'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
#Materials project should not have a U for sulfides
entry = ComputedEntry(
'FeS2', -2, 0.0,
parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'S': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{"titel": 'PAW_PBE S 08Apr2002',
'hash': "f7f8e4a74a6cbb8d63e41f4373b54df2"}]})
self.assertIsNone(self.compat.process_entry(entry))
def test_wrong_psp(self):
#Wrong psp
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 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
def test_element_processing(self):
entry = ComputedEntry(
'O', -1, 0.0,
parameters={'is_hubbard': False, 'hubbards': {},
'potcar_spec': [{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}],
'run_type': 'GGA'})
entry = self.compat.process_entry(entry)
# self.assertEqual(entry.entry_id, -8)
self.assertAlmostEqual(entry.energy, -1)
self.assertAlmostEqual(self.ggacompat.process_entry(entry).energy,
-1)
def test_get_explanation_dict(self):
compat = MaterialsProjectCompatibility(check_potcar_hash=False)
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"}]})
d = compat.get_explanation_dict(entry)
self.assertEqual('MPRelaxSet Potcar Correction', d["corrections"][0][
"name"])
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_process_entries(self):
entries = self.compat.process_entries([self.entry1,
self.entry2,
self.entry3])
self.assertEqual(len(entries), 2)
def test_msonable(self):
compat_dict = self.compat.as_dict()
decoder = MontyDecoder()
temp_compat = decoder.process_decoded(compat_dict)
self.assertIsInstance(temp_compat,MaterialsProjectCompatibility)
