def test_potcar_hash_warning(self):
filename = (
self.TEST_FILES_DIR
/ "modified_potcars_data"
/ "POT_GGA_PAW_PBE"
/ "POTCAR.Fe_pv"
)
with pytest.warns(UnknownPotcarWarning, match="integrity"):
PotcarSingle.from_file(filename)
def test_potcar_file_hash_warning(self):
filename = (
self.TEST_FILES_DIR
/ "modified_potcars_header"
/ "POT_GGA_PAW_PBE"
/ "POTCAR.Fe_pv"
)
with pytest.warns(UnknownPotcarWarning, match="following"):
PotcarSingle.from_file(filename)
def get_Potcar(self):
''' Reads the file titled POTCAR from the present working directory '''
''' Generates and returns pymatgen.io.vasp.inputs.PotcarSingle object from POTCAR '''
potcar = PotcarSingle.from_file(self.path + '/POTCAR')
return potcar
def test_identify_potcar(self):
filename = PymatgenTest.TEST_FILES_DIR / "POT_GGA_PAW_PBE_54" / "POTCAR.Fe.gz"
with pytest.warns(None):
psingle = PotcarSingle.from_file(filename)
assert "PBE_54" in psingle.identify_potcar()[0]
assert "Fe" in psingle.identify_potcar()[1]
def test_functional_types(self):
self.assertEqual(self.psingle.functional, 'PBE')
self.assertEqual(self.psingle.functional_class, 'GGA')
self.assertEqual(self.psingle.potential_type, 'PAW')
psingle = PotcarSingle.from_file(self.TEST_FILES_DIR/ "POT_LDA_PAW"/ "POTCAR.Fe.gz")
self.assertEqual(psingle.functional, 'Perdew-Zunger81')
self.assertEqual(psingle.functional_class, 'LDA')
self.assertEqual(psingle.potential_type, 'PAW')
def test_functional_types(self):
self.assertEqual(self.psingle.functional, "PBE")
self.assertEqual(self.psingle.functional_class, "GGA")
self.assertEqual(self.psingle.potential_type, "PAW")
psingle = PotcarSingle.from_file(PymatgenTest.TEST_FILES_DIR / "POT_LDA_PAW" / "POTCAR.Fe.gz")
self.assertEqual(psingle.functional, "Perdew-Zunger81")
self.assertEqual(psingle.functional_class, "LDA")
self.assertEqual(psingle.potential_type, "PAW")
def test_functional_types(self):
self.assertEqual(self.psingle.functional, "PBE")
self.assertEqual(self.psingle.functional_class, "GGA")
self.assertEqual(self.psingle.potential_type, "PAW")
psingle = PotcarSingle.from_file(os.path.join(test_dir, "POT_LDA_PAW", "POTCAR.Fe.gz"))
self.assertEqual(psingle.functional, "Perdew-Zunger81")
self.assertEqual(psingle.functional_class, "LDA")
self.assertEqual(psingle.potential_type, "PAW")
def test_functional_types(self):
self.assertEqual(self.psingle.functional, 'PBE')
self.assertEqual(self.psingle.functional_class, 'GGA')
self.assertEqual(self.psingle.potential_type, 'PAW')
psingle = PotcarSingle.from_file(os.path.join(test_dir, "POT_LDA_PAW",
"POTCAR.Fe.gz"))
self.assertEqual(psingle.functional, 'Perdew-Zunger81')
self.assertEqual(psingle.functional_class, 'LDA')
self.assertEqual(psingle.potential_type, 'PAW')
def setUp(self):
self.psingle = PotcarSingle.from_file(
self.TEST_FILES_DIR / "POT_GGA_PAW_PBE" / "POTCAR.Mn_pv.gz")
def setUp(self):
self.psingle = PotcarSingle.from_file(
os.path.join(test_dir, "POT_GGA_PAW_PBE", "POTCAR.Mn_pv.gz"))
def setUp(self):
self.psingle = PotcarSingle.from_file(
self.TEST_FILES_DIR / "POT_GGA_PAW_PBE" / "POTCAR.Mn_pv.gz")
def setUp(self):
#with zopen(os.path.join(test_dir, "POT_GGA_PAW_PBE",
# "POTCAR.Mn_pv.gz"), 'rb') as f:
self.psingle = PotcarSingle.from_file(os.path.join(test_dir, "POT_GGA_PAW_PBE",
"POTCAR.Mn_pv.gz"))
