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
