def get_structure(self, iteration_step=-1, wrap_atoms=True): """ Gets the structure from a given iteration step of the simulation (MD/ionic relaxation). For static calculations there is only one ionic iteration step Args: iteration_step (int): Step for which the structure is requested wrap_atoms (bool): True if the atoms are to be wrapped back into the unit cell Returns: pyiron.atomistics.structure.atoms.Atoms: The required structure """ if ( self.server.run_mode.interactive or self.server.run_mode.interactive_non_modal ): structure = GenericInteractive.get_structure(self, iteration_step=iteration_step, wrap_atoms=wrap_atoms) else: structure = VaspBase.get_structure(self, iteration_step=iteration_step, wrap_atoms=wrap_atoms) return structure
def get_structure(self, iteration_step=-1, wrap_atoms=True): return GenericInteractive.get_structure(self, iteration_step=iteration_step, wrap_atoms=wrap_atoms)
def get_structure(self, iteration_step=-1): return GenericInteractive.get_structure(self, iteration_step=iteration_step)