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")