def set_atoms(self,atoms): """ Initialize the calculator for given atomic system. """ if self.init==True and atoms.get_chemical_symbols()!=self.el.atoms.get_chemical_symbols(): raise RuntimeError('Calculator initialized for %s. Create new calculator for %s.' %(self.el.get_name(),mix.parse_name_for_atoms(atoms))) else: self._initialize(atoms)
def get_name(self): """ Get the name of the system, e.g. 'benzene'. Default are symbols, 'H2O' """ if self.name == None: self.name = mix.parse_name_for_atoms(self.atoms) return self.name