def test_check_params(self):
# Triggers warnings when running into nonsensical parameters
with self.assertWarns(BadIncarWarning) as cm:
incar = Incar(
{
"ADDGRID": True,
"ALGO": "Normal",
"AMIN": 0.01,
"AMIX": 0.2,
"BMIX": 0.001,
"EDIFF": 5 + 1j, # EDIFF needs to be real
"EDIFFG": -0.01,
"ENCUT": 520,
"IBRION": 2,
"ICHARG": 1,
"ISIF": 3,
"ISMEAR": 1,
"ISPIN": 2,
"LASPH": 5, # Should be a bool
"LORBIT": 11,
"LREAL": "Auto",
"LWAVE": False,
"MAGMOM": [1, 2, 4, 5],
"METAGGA": "SCAM", # spelling mistake
"NELM": 200,
"NPAR": 4,
"NSW": 99,
"PREC": "Accurate",
"SIGMA": 0.2,
"NBAND": 250, # spelling mistake
"PHON_TLIST": "is_a_str", # this parameter should be a list
"LATTICE_CONSTRAINTS": [
True,
False,
"f",
], # Should be a list of bools
"M_CONSTR": [True, 1, "string"], # Should be a list of real numbers
}
)
incar.check_params()
def test_check_params(self):
# Triggers warnings when running into nonsensical parameters
with self.assertWarns(BadIncarWarning) as cm:
incar = Incar({
'ADDGRID': True,
'ALGO': 'Normal',
'AMIN': 0.01,
'AMIX': 0.2,
'BMIX': 0.001,
'EDIFF': 5 + 1j, # EDIFF needs to be real
'EDIFFG': -0.01,
'ENCUT': 520,
'IBRION': 2,
'ICHARG': 1,
'ISIF': 3,
'ISMEAR': 1,
'ISPIN': 2,
'LASPH': 5, # Should be a bool
'LORBIT': 11,
'LREAL': 'Auto',
'LWAVE': False,
'MAGMOM': [1, 2, 4, 5],
'METAGGA': 'SCAM', # spelling mistake
'NELM': 200,
'NPAR': 4,
'NSW': 99,
'PREC': 'Accurate',
'SIGMA': 0.2,
'NBAND': 250, # spelling mistake
'PHON_TLIST': 'is_a_str', # this parameter should be a list
'LATTICE_CONSTRAINTS': [True, False,
'f'], # Should be a list of bools
'M_CONSTR': [True, 1,
'string'] # Should be a list of real numbers
})
incar.check_params()
