def __init__(self, **kwargs):
allowed_keys = {
'name' : (str, str(), 'Name of directory'),
'program_keys': (dict, dict(), 'Dictionary of program keywords'),
'structure': (Structure, None, 'Pymatgen Structure object')
}
BaseChecker.__init__(self, allowed_keys, **kwargs)
def __init__(self, **kwargs):
allowed_keys = {
"name": (str, str(), "Name of directory"),
"program_keys": (dict, dict(), "Dictionary of program keywords"),
"structure": (Structure, None, "Pymatgen Structure object"),
}
BaseChecker.__init__(self, allowed_keys, **kwargs)
def __init__(self, **kwargs):
allowed_keys = {
'name' : (str, str(), 'Name of directory'),
'program_keys': (dict, dict(), 'Dictionary of program keywords'),
'structure': (Structure, None, 'Pymatgen Structure object')
}
BaseChecker.__init__(self, allowed_keys, **kwargs)
def is_frozen(self):
"""Check if single VASP non-NEB calculation is frozen.
"""
return BaseChecker.is_frozen(self, "OUTCAR")
def is_frozen(self):
"""Check if single LAMMPS non-NEB calculation is frozen.
"""
return BaseChecker.is_frozen(self, "LOG")
def is_frozen(self):
"""Check if single VASP non-NEB calculation is frozen.
"""
return BaseChecker.is_frozen(self, "vasprun.xml")
def is_frozen(self):
"""Check if single LAMMPS non-NEB calculation is frozen.
"""
return BaseChecker.is_frozen(self, "LOG")
def is_frozen(self):
"""Check if single VASP non-NEB calculation is frozen.
"""
return BaseChecker.is_frozen(self, "vasprun.xml")