numAtoms = len(dataBlock[atomSpecs[0]]) atomList = [] for i in range(numAtoms): atom = Atom() for spec in atomSpecs: atom[spec] = dataBlock[spec][i] atomList.append(atom) print("Loaded atoms as:\n" + str(atomList)) print("\n\n\n") symAtomList = [] for atom in atomList: symAtomList.extend(atom.cell_edge_copies()) print("Copied atoms to unit cell boundries:\n" + str(symAtomList)) def atom_list_to_dic_list(atomList: List[Atom]) -> Dict[str, List[str]]: outputDict: Dict(str, List[str]) = dict() for key in atomSpecs: outputDict[key] = [] for atom in atomList: for key, val in atom.data_vals.items(): outputDict[key].append(val) return outputDict