def test_same_potcar_symbol(self):
# Same symbol different hash thus a different potcar
#Correct Hash Correct Symbol
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
#Incorrect Hash Correct Symbol
entry2 = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'DifferentHash'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
compat = MITCompatibility()
self.assertEqual(len(compat.process_entries([entry, entry2])), 2)
self.assertEqual(len(self.compat.process_entries([entry, entry2])), 1)
def test_same_potcar_symbol(self):
# Same symbol different hash thus a different potcar
#Correct Hash Correct Symbol
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
#Incorrect Hash Correct Symbol
entry2 = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'DifferentHash'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
compat = MITCompatibility()
self.assertEqual(len(compat.process_entries([entry, entry2])), 2)
self.assertEqual(len(self.compat.process_entries([entry, entry2])), 1)
def test_same_potcar_symbol(self):
# Same symbol different hash thus a different potcar
#Correct Hash Correct Symbol
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'e0051a21ce51eb34a52e9153c17aa32d'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}]})
#Incorrect Hash Correct Symbol
entry2 = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'DifferentHash'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}]})
compat = MITCompatibility()
self.assertEqual(len(compat.process_entries([entry, entry2])), 2)
self.assertEqual(len(self.compat.process_entries([entry, entry2])), 1)
class MITCompatibilityTest(unittest.TestCase):
def setUp(self):
self.compat = MITCompatibility(check_potcar_hash=True)
self.ggacompat = MITCompatibility("GGA", check_potcar_hash=True)
self.entry_O = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.entry_F = ComputedEntry(
'FeF3', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'F': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE F 08Apr2002',
'hash': '180141c33d032bfbfff30b3bea9d23dd'}]})
self.entry_S = ComputedEntry(
'FeS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 1.9, 'S': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'd368db6899d8839859bbee4811a42a88'}]})
def test_process_entry(self):
#Correct parameters
self.assertIsNotNone(self.compat.process_entry(self.entry_O))
self.assertIsNotNone(self.compat.process_entry(self.entry_F))
def test_correction_value(self):
#Check actual correction
self.assertAlmostEqual(self.compat.process_entry(self.entry_O).correction,
- 1.723 * 2 -0.66975*3)
self.assertAlmostEqual(self.compat.process_entry(self.entry_F).correction, -1.723)
self.assertAlmostEqual(self.compat.process_entry(self.entry_S).correction, -1.113)
def test_U_value(self):
# MIT should have a U value for Fe containing sulfides
self.assertIsNotNone(self.compat.process_entry(self.entry_S))
# MIT should not have a U value for Ni containing sulfides
entry = ComputedEntry(
'NiS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Ni': 1.9, 'S': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Ni 06Sep2000',
'hash': '653f5772e68b2c7fd87ffd1086c0d710'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'd368db6899d8839859bbee4811a42a88'}]})
self.assertIsNone(self.compat.process_entry(entry))
entry = ComputedEntry(
'NiS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': None,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Ni 06Sep2000',
'hash': '653f5772e68b2c7fd87ffd1086c0d710'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'd368db6899d8839859bbee4811a42a88'}]})
self.assertIsNotNone(self.ggacompat.process_entry(entry))
def test_wrong_U_value(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 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
#GGA run
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': False,
'hubbards': None,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
self.assertIsNotNone(self.ggacompat.process_entry(entry))
def test_wrong_psp(self):
#Wrong psp
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, '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))
def test_element_processing(self):
#Testing processing of elements.
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.assertAlmostEqual(entry.energy, -1)
def test_same_potcar_symbol(self):
# Same symbol different hash thus a different potcar
#Correct Hash Correct Symbol
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
#Incorrect Hash Correct Symbol
entry2 = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'DifferentHash'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
compat = MITCompatibility()
self.assertEqual(len(compat.process_entries([entry, entry2])), 2)
self.assertEqual(len(self.compat.process_entries([entry, entry2])), 1)
def test_revert_to_symbols(self):
#Test that you can revert to potcar_symbols if potcar_spec is not present
compat = MITCompatibility()
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_symbols': ['PAW_PBE Fe 06Sep2000', 'PAW_PBE O 08Apr2002']})
self.assertIsNotNone(compat.process_entry(entry))
#raise if check_potcar_hash is set
self.assertRaises(ValueError, self.compat.process_entry, entry)
def test_potcar_doenst_match_structure(self):
compat = MITCompatibility()
entry = ComputedEntry(
'Li2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_symbols': ['PAW_PBE Fe_pv 06Sep2000',
'PAW_PBE O 08Apr2002']})
self.assertIsNone(compat.process_entry(entry))
def test_potcar_spec_is_none(self):
compat = MITCompatibility(check_potcar_hash=True)
entry = ComputedEntry(
'Li2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [None, None]})
self.assertIsNone(compat.process_entry(entry))
class MITCompatibilityTest(unittest.TestCase):
def setUp(self):
self.compat = MITCompatibility(check_potcar_hash=True)
self.ggacompat = MITCompatibility("GGA", check_potcar_hash=True)
self.entry_O = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.entry_F = ComputedEntry(
'FeF3', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'F': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE F 08Apr2002',
'hash': '180141c33d032bfbfff30b3bea9d23dd'}]})
self.entry_S = ComputedEntry(
'FeS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 1.9, 'S': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'd368db6899d8839859bbee4811a42a88'}]})
def test_process_entry(self):
#Correct parameters
self.assertIsNotNone(self.compat.process_entry(self.entry_O))
self.assertIsNotNone(self.compat.process_entry(self.entry_F))
def test_correction_value(self):
#Check actual correction
self.assertAlmostEqual(self.compat.process_entry(self.entry_O).correction,
- 1.723 * 2 -0.66975*3)
self.assertAlmostEqual(self.compat.process_entry(self.entry_F).correction, -1.723)
self.assertAlmostEqual(self.compat.process_entry(self.entry_S).correction, -1.113)
def test_U_value(self):
# MIT should have a U value for Fe containing sulfides
self.assertIsNotNone(self.compat.process_entry(self.entry_S))
# MIT should not have a U value for Ni containing sulfides
entry = ComputedEntry(
'NiS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Ni': 1.9, 'S': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Ni 06Sep2000',
'hash': '653f5772e68b2c7fd87ffd1086c0d710'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'd368db6899d8839859bbee4811a42a88'}]})
self.assertIsNone(self.compat.process_entry(entry))
entry = ComputedEntry(
'NiS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': None,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Ni 06Sep2000',
'hash': '653f5772e68b2c7fd87ffd1086c0d710'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'd368db6899d8839859bbee4811a42a88'}]})
self.assertIsNotNone(self.ggacompat.process_entry(entry))
def test_wrong_U_value(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 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
#GGA run
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': False,
'hubbards': None,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
self.assertIsNone(self.compat.process_entry(entry))
self.assertIsNotNone(self.ggacompat.process_entry(entry))
def test_wrong_psp(self):
#Wrong psp
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, '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))
def test_element_processing(self):
#Testing processing of elements.
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.assertAlmostEqual(entry.energy, -1)
def test_same_potcar_symbol(self):
# Same symbol different hash thus a different potcar
#Correct Hash Correct Symbol
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': '9530da8244e4dac17580869b4adab115'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
#Incorrect Hash Correct Symbol
entry2 = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'DifferentHash'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7a25bc5b9a5393f46600a4939d357982'}]})
compat = MITCompatibility()
self.assertEqual(len(compat.process_entries([entry, entry2])), 2)
self.assertEqual(len(self.compat.process_entries([entry, entry2])), 1)
def test_revert_to_symbols(self):
#Test that you can revert to potcar_symbols if potcar_spec is not present
compat = MITCompatibility()
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_symbols': ['PAW_PBE Fe 06Sep2000', 'PAW_PBE O 08Apr2002']})
self.assertIsNotNone(compat.process_entry(entry))
#raise if check_potcar_hash is set
self.assertRaises(ValueError, self.compat.process_entry, entry)
def test_potcar_doenst_match_structure(self):
compat = MITCompatibility()
entry = ComputedEntry(
'Li2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_symbols': ['PAW_PBE Fe_pv 06Sep2000',
'PAW_PBE O 08Apr2002']})
self.assertIsNone(compat.process_entry(entry))
def test_potcar_spec_is_none(self):
compat = MITCompatibility(check_potcar_hash=True)
entry = ComputedEntry(
'Li2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [None, None]})
self.assertIsNone(compat.process_entry(entry))
class MITCompatibilityTest(unittest.TestCase):
def setUp(self):
self.compat = MITCompatibility(check_potcar_hash=True)
self.ggacompat = MITCompatibility("GGA", check_potcar_hash=True)
self.entry_O = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'e0051a21ce51eb34a52e9153c17aa32d'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}]})
self.entry_F = ComputedEntry(
'FeF3', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'F': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'e0051a21ce51eb34a52e9153c17aa32d'},
{'titel': 'PAW_PBE F 08Apr2002',
'hash': '9b0fd56137ce81cfee1eb63a8901c66c'}]})
self.entry_S = ComputedEntry(
'FeS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 1.9, 'S': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'e0051a21ce51eb34a52e9153c17aa32d'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'f7f8e4a74a6cbb8d63e41f4373b54df2'}]})
def test_process_entry(self):
#Correct parameters
self.assertIsNotNone(self.compat.process_entry(self.entry_O))
self.assertIsNotNone(self.compat.process_entry(self.entry_F))
def test_correction_value(self):
#Check actual correction
self.assertAlmostEqual(self.compat.process_entry(self.entry_O).correction,
- 1.723 * 2 -0.66975*3)
self.assertAlmostEqual(self.compat.process_entry(self.entry_F).correction, -1.723)
self.assertAlmostEqual(self.compat.process_entry(self.entry_S).correction, -1.113)
def test_U_value(self):
# MIT should have a U value for Fe containing sulfides
self.assertIsNotNone(self.compat.process_entry(self.entry_S))
# MIT should not have a U value for Ni containing sulfides
entry = ComputedEntry(
'NiS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Ni': 1.9, 'S': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Ni 06Sep2000',
'hash': '6aa314a5314ececec9e6f32bd9a47a67'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'f7f8e4a74a6cbb8d63e41f4373b54df2'}]})
self.assertIsNone(self.compat.process_entry(entry))
entry = ComputedEntry(
'NiS2', -2, 0.0,
parameters={'is_hubbard': True,
'hubbards': None,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Ni 06Sep2000',
'hash': '6aa314a5314ececec9e6f32bd9a47a67'},
{'titel': 'PAW_PBE S 08Apr2002',
'hash': 'f7f8e4a74a6cbb8d63e41f4373b54df2'}]})
self.assertIsNotNone(self.ggacompat.process_entry(entry))
def test_wrong_U_value(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 06Sep2000',
'hash': 'e0051a21ce51eb34a52e9153c17aa32d'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}]})
self.assertIsNone(self.compat.process_entry(entry))
#GGA run
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': False,
'hubbards': None,
'run_type': 'GGA',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'e0051a21ce51eb34a52e9153c17aa32d'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}]})
self.assertIsNone(self.compat.process_entry(entry))
self.assertIsNotNone(self.ggacompat.process_entry(entry))
def test_wrong_psp(self):
#Wrong psp
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe_pv 06Sep2000',
'hash': '994537de5c4122b7f1b77fb604476db4'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}]})
self.assertIsNone(self.compat.process_entry(entry))
def test_element_processing(self):
#Testing processing of elements.
entry = ComputedEntry(
'O', -1, 0.0,
parameters={'is_hubbard': False, 'hubbards': {},
'potcar_spec': [{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}],
'run_type': 'GGA'})
entry = self.compat.process_entry(entry)
self.assertAlmostEqual(entry.energy, -1)
def test_same_potcar_symbol(self):
# Same symbol different hash thus a different potcar
#Correct Hash Correct Symbol
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'e0051a21ce51eb34a52e9153c17aa32d'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}]})
#Incorrect Hash Correct Symbol
entry2 = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [{'titel':'PAW_PBE Fe 06Sep2000',
'hash': 'DifferentHash'},
{'titel': 'PAW_PBE O 08Apr2002',
'hash': '7af704ddff29da5354831c4609f1cbc5'}]})
compat = MITCompatibility()
self.assertEqual(len(compat.process_entries([entry, entry2])), 2)
self.assertEqual(len(self.compat.process_entries([entry, entry2])), 1)
def test_revert_to_symbols(self):
#Test that you can revert to potcar_symbols if potcar_spec is not present
compat = MITCompatibility()
entry = ComputedEntry(
'Fe2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_symbols': ['PAW_PBE Fe 06Sep2000', 'PAW_PBE O 08Apr2002']})
self.assertIsNotNone(compat.process_entry(entry))
#raise if check_potcar_hash is set
self.assertRaises(ValueError, self.compat.process_entry, entry)
def test_potcar_doenst_match_structure(self):
compat = MITCompatibility()
entry = ComputedEntry(
'Li2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_symbols': ['PAW_PBE Fe_pv 06Sep2000',
'PAW_PBE O 08Apr2002']})
self.assertIsNone(compat.process_entry(entry))
def test_potcar_spec_is_none(self):
compat = MITCompatibility(check_potcar_hash=True)
entry = ComputedEntry(
'Li2O3', -1, 0.0,
parameters={'is_hubbard': True,
'hubbards': {'Fe': 4.0, 'O': 0},
'run_type': 'GGA+U',
'potcar_spec': [None, None]})
self.assertIsNone(compat.process_entry(entry))
