def get_system_atoms(self, system=None): """ Returns a list of the atom kinds and number of atoms of the surface or solid system atom_kind : list atom_number : list """ if system == 'surface': system_directory = self.sysdir_check()[0] if system == 'solid': system_directory = self.sysdir_check()[1] contcar = CONTCAR(os.path.join(system_directory, self.contcarfile)) atom_kind = contcar.read_atomkinds() atom_number = contcar.read_atomnumbers() return atom_kind, atom_number
def get_system_atoms(self, system=None): """ Returns a list of the atom kinds and number of atoms of the surface ' 'or solid system atom_kind : list atom_number : list """ if system == 'surface': system_directory = self.sysdir_check()[0] if system == 'solid': system_directory = self.sysdir_check()[1] contcar = CONTCAR(os.path.join(system_directory, self.contcarfile)) atom_kind = contcar.read_atomkinds() atom_number = contcar.read_atomnumbers() return atom_kind, atom_number