def __getitem__(self, i=-1):
b = self.backend[i]
atoms = Atoms(positions=b.positions,
numbers=self.numbers,
cell=b.cell,
masses=self.masses,
pbc=self.pbc,
celldisp=self.celldisp,
info=b.get('info'),
constraint=[dict2constraint(d)
for d in decode(self.constraints)],
momenta=b.get('momenta'),
magmoms=b.get('magmoms'),
charges=b.get('charges'),
tags=b.get('tags'))
atoms._readTags(self.new_tags)
if 'calculator' in b:
results = {}
c = b.calculator
for prop in all_properties:
if prop in c:
results[prop] = c.get(prop)
calc = SinglePointCalculator(atoms, **results)
calc.name = b.calculator.name
atoms.set_calculator(calc)
return atoms
