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from ase import Atoms
from ase.io import Trajectory
def test_atoms_info_in_traj():
info = dict(creation_date='2011-06-27',
chemical_name='Hydrogen',
# custom classes also works provided that it is
# imported and pickleable...
foo={'seven': 7})
molecule = Atoms('H2', positions=[(0., 0., 0.), (0., 0., 1.1)], info=info)
assert molecule.info == info
atoms = molecule.copy()
assert atoms.info == info
with Trajectory('info.traj', 'w', atoms=molecule) as traj:
traj.write()
with Trajectory('info.traj') as traj:
atoms = traj[-1]
print(atoms.info)
assert atoms.info == info
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