def test_properties(): charges = np.array([-1, 1]) a = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)], charges=charges) a.pbc[0] = 1 assert a.pbc.any() assert not a.pbc.all() a.pbc = 1 assert a.pbc.all() a.cell = (1, 2, 3) a.cell *= 2 a.cell[0, 0] = 3 assert not (a.cell.diagonal() - (3, 4, 6)).any() assert (charges == a.get_initial_charges()).all() assert a.has('initial_charges') # XXX extend has to calculator properties assert not a.has('charges')
import numpy as np from ase import Atoms charges = np.array([-1, 1]) a = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)], charges=charges) a.pbc[0] = 1 assert a.pbc.any() assert not a.pbc.all() a.pbc = 1 assert a.pbc.all() a.cell = (1, 2, 3) a.cell *= 2 a.cell[0, 0] = 3 assert not (a.cell.diagonal() - (3, 4, 6)).any() assert (charges == a.get_initial_charges()).all() assert a.has('initial_charges') # XXX extend has to calculator properties assert not a.has('charges')