1from ase import Atoms 2from ase.io import Trajectory 3 4 5def test_atoms_info_in_traj(): 6 info = dict(creation_date='2011-06-27', 7 chemical_name='Hydrogen', 8 # custom classes also works provided that it is 9 # imported and pickleable... 10 foo={'seven': 7}) 11 12 molecule = Atoms('H2', positions=[(0., 0., 0.), (0., 0., 1.1)], info=info) 13 assert molecule.info == info 14 15 atoms = molecule.copy() 16 assert atoms.info == info 17 18 with Trajectory('info.traj', 'w', atoms=molecule) as traj: 19 traj.write() 20 21 with Trajectory('info.traj') as traj: 22 atoms = traj[-1] 23 24 print(atoms.info) 25 assert atoms.info == info 26