def test_from_functional_and_symbols(self):
if "VASP_PSP_DIR" not in os.environ:
test_potcar_dir = os.path.abspath(
os.path.join(os.path.dirname(__file__), "..", "..", "..", "..",
"test_files"))
os.environ["VASP_PSP_DIR"] = test_potcar_dir
p = PotcarSingle.from_symbol_and_functional("Li_sv", "PBE")
self.assertEqual(p.enmax, 271.649)
def test_from_functional_and_symbols(self):
if "VASP_PSP_DIR" not in os.environ:
test_potcar_dir = os.path.abspath(
os.path.join(os.path.dirname(__file__), "..", "..", "..", "..", "test_files")
)
os.environ["VASP_PSP_DIR"] = test_potcar_dir
p = PotcarSingle.from_symbol_and_functional("Li_sv", "PBE")
self.assertEqual(p.enmax, 271.649)
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 get_POTCAR(poscar):
list_postfix = ['_pv','_sv','']
potcar = Potcar()
list_potcar_singles = []
for symbol in poscar.site_symbols:
for postfix in list_postfix:
potcar_path = PSEUDOPOTENTIALS_DIRECTORY+'%s%s/POTCAR'%(symbol,postfix)
if os.path.isfile(potcar_path):
single = PotcarSingle.from_file(potcar_path)
list_potcar_singles.append(single)
potcar.insert(-1,single)
break
return list_potcar_singles, potcar
def setUp(self):
with zopen(
os.path.join(test_dir, "POT_GGA_PAW_PBE", "POTCAR.Mn_pv.gz"),
'r') as f:
self.psingle = PotcarSingle(f.read())
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"))
def setUp(self):
with zopen(
os.path.join(test_dir, "POT_GGA_PAW_PBE", "POTCAR.Mn_pv.gz"),
'rb') as f:
self.psingle = PotcarSingle(f.read().decode(encoding="utf-8"))
