File: test_turbomole.py

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def test_turbomole():
    """Test that FixAtoms constraints are written properly."""
    from ase.build import molecule
    from ase.constraints import FixAtoms
    from ase.io import write, read

    mol1 = molecule('H2O')
    mol1.set_constraint(FixAtoms(mask=[True, False, True]))
    write('coord', mol1)
    mol2 = read('coord')
    fix_indices1 = mol1.constraints[0].get_indices()
    fix_indices2 = mol2.constraints[0].get_indices()
    assert all(fix_indices1 == fix_indices2)