def test_from_functional_and_symbols(self):
test_potcar_dir = os.path.abspath(
os.path.join(os.path.dirname(__file__),
"..", "..", "..", "..", "test_files"))
SETTINGS["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):
test_potcar_dir = os.path.abspath(
os.path.join(os.path.dirname(__file__),
"..", "..", "..", "..", "test_files"))
SETTINGS["PMG_VASP_PSP_DIR"] = test_potcar_dir
p = PotcarSingle.from_symbol_and_functional("Li_sv", "PBE")
self.assertEqual(p.enmax, 271.649)
def test_config_pymatgen():
path_mp_config = os.path.join(os.environ["HOME"], ".pmgrc.yaml")
if os.path.exists(path_mp_config):
mp_config = loadfn(path_mp_config)
print("##########Start to test the PMG_MAPI_KEY paramter##########")
help_cmd = "-mapi YOUR_MP_API_KEY"
param = "PMG_MAPI_KEY"
if param in mp_config:
try:
with MPRester(mp_config[param]) as mpr:
mpr.get_structure_by_material_id("mp-66")
Tips().set_properly(MAPI_KEY=mp_config[param])
except Exception as e:
Tips().set_improper(param, help_cmd)
else:
Tips().set_not_exist(param, help_cmd)
print(
"\n##########Start to test the PMG_DEFAULT_FUNCTIONAL paramter##########"
)
help_cmd = "-df DEFAULT_FUNCTIONAL"
param = "PMG_DEFAULT_FUNCTIONAL"
flag_functional = False
FUNCTIONAL_CHOICES = Potcar.FUNCTIONAL_CHOICES
if param in mp_config:
DF = mp_config[param]
if DF in FUNCTIONAL_CHOICES:
Tips().set_properly(PMG_DEFAULT_FUNCTIONAL=DF)
flag_functional = True
else:
Tips().set_improper(param, help_cmd)
else:
Tips().set_not_exist(param, help_cmd)
print(
"\n##########Start to test the PMG_VASP_PSP_DIR paramter##########"
)
help_cmd = "-psp VASP_PSP_DIR"
param = "PMG_VASP_PSP_DIR"
flag_psp = False
FUNCTIONAL_DIR = list(PotcarSingle.functional_dir.values())
functional_name = {
v: k
for k, v in PotcarSingle.functional_dir.items()
}
if param in mp_config:
psp_dir = mp_config[param]
if os.path.isdir(psp_dir):
flag_psp = False
functional_available = []
sub_dirs = os.listdir(psp_dir)
for item in sub_dirs:
if item in FUNCTIONAL_DIR:
functional = functional_name[item]
try:
p = PotcarSingle.from_symbol_and_functional(
"Fe", functional)
functional_available.append(functional)
flag_psp = True
except Exception as e:
print("There are some problems of " + functional +
" in " + os.path.join(psp_dir, item))
if flag_psp:
Tips().functional_info(param)
print("\t The supported functional is/are: " +
", ".join(functional_available))
flag_psp = True
else:
print("There is no available functional in " + psp_dir)
Tips().set_improper(param, help_cmd)
else:
print("The path " + psp_dir + " not exists.")
Tips().set_improper(param, help_cmd)
else:
Tips().set_not_exist(param, help_cmd)
else:
Tips().set_not_exist("~/.pmgrc.yaml", "-mp")
if flag_psp and flag_functional:
if not (mp_config["PMG_DEFAULT_FUNCTIONAL"] in functional_available):
warnings.warn(
"The default functional '{}' is not supported in current available \
functionals: {}.".format(
mp_config["PMG_DEFAULT_FUNCTIONAL"],
"\n" + ", ".join(functional_available)))
def test_default_functional(self):
p = PotcarSingle.from_symbol_and_functional("Fe")
self.assertEqual(p.functional_class, 'GGA')
SETTINGS["PMG_DEFAULT_FUNCTIONAL"] = "LDA"
p = PotcarSingle.from_symbol_and_functional("Fe")
self.assertEqual(p.functional_class, 'LDA')
def test_default_functional(self):
p = PotcarSingle.from_symbol_and_functional("Fe")
self.assertEqual(p.functional_class, 'GGA')
SETTINGS["PMG_DEFAULT_FUNCTIONAL"] = "LDA"
p = PotcarSingle.from_symbol_and_functional("Fe")
self.assertEqual(p.functional_class, 'LDA')
