1def test_turbomole(): 2 """Test that FixAtoms constraints are written properly.""" 3 from ase.build import molecule 4 from ase.constraints import FixAtoms 5 from ase.io import write, read 6 7 mol1 = molecule('H2O') 8 mol1.set_constraint(FixAtoms(mask=[True, False, True])) 9 write('coord', mol1) 10 mol2 = read('coord') 11 fix_indices1 = mol1.constraints[0].get_indices() 12 fix_indices2 = mol2.constraints[0].get_indices() 13 assert all(fix_indices1 == fix_indices2) 14