def run_task(self, fw_spec):
user_incar_settings = self.get("user_incar_settings", {})
user_kpoints_settings = self.get("user_kpoints_settings", {})
neb_label = self.get("neb_label")
assert neb_label.isdigit() and int(neb_label) >= 1
images = fw_spec["neb"][int(neb_label) - 1]
try:
images = [Structure.from_dict(i) for i in images]
except:
images = images
vis = MVLCINEBSet(images, user_incar_settings=user_incar_settings,
user_kpoints_settings=user_kpoints_settings)
vis.write_input(".")
def run_task(self, fw_spec):
user_incar_settings = self.get("user_incar_settings", {})
user_kpoints_settings = self.get("user_kpoints_settings", {})
neb_label = self.get("neb_label")
assert neb_label.isdigit() and int(neb_label) >= 1
images = fw_spec["neb"][int(neb_label) - 1]
try:
images = [Structure.from_dict(i) for i in images]
except:
images = images
vis = MVLCINEBSet(images, user_incar_settings=user_incar_settings,
user_kpoints_settings=user_kpoints_settings)
vis.write_input(".")
def test_incar(self):
m = MVLCINEBSet(self.structures)
incar_string = m.incar.get_string(sort_keys=True)
incar_expect ="""ALGO = Fast
EDIFF = 5e-05
EDIFFG = -0.02
ENCUT = 520
IBRION = 3
ICHAIN = 0
ICHARG = 1
IMAGES = 1
IOPT = 1
ISIF = 2
ISMEAR = 0
ISPIN = 2
ISYM = 0
LCHARG = False
LCLIMB = True
LORBIT = 0
LREAL = Auto
LWAVE = False
MAGMOM = 35*0.6
NELM = 200
NELMIN = 6
NSW = 200
POTIM = 0
PREC = Accurate
SIGMA = 0.05
SPRING = -5"""
self.assertEqual(incar_string.strip(), incar_expect.strip())
def test_incar_user_setting(self):
user_incar_settings = {
"IOPT": 3,
"EDIFFG": -0.05,
"NPAR": 4,
"ISIF": 3
}
m = MVLCINEBSet(self.structures,
user_incar_settings=user_incar_settings)
incar_string = m.incar.get_string(sort_keys=True, pretty=True)
incar_expect = """ALGO = Fast
EDIFF = 5e-05
EDIFFG = -0.05
ENCUT = 520
IBRION = 3
ICHAIN = 0
ICHARG = 1
IMAGES = 1
IOPT = 3
ISIF = 3
ISMEAR = 0
ISPIN = 2
ISYM = 0
LCHARG = False
LCLIMB = True
LORBIT = 0
LREAL = Auto
LWAVE = False
MAGMOM = 35*0.6
NELM = 100
NELMIN = 6
NPAR = 4
NSW = 200
POTIM = 0
PREC = Accurate
SIGMA = 0.05
SPRING = -5"""
self.assertEqual(incar_string, incar_expect)
pass