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): #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"))