File: test_nwchem.py

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def test_nwchem():
    """Checks that writing and reading of NWChem input files is consistent."""

    from ase.build import molecule
    from ase import io

    atoms = molecule('CH3COOH')
    io.write('nwchem.nwi', atoms)
    atoms2 = io.read('nwchem.nwi')

    tol = 1e-8

    check = sum(abs((atoms.positions - atoms2.positions).ravel()) > tol)
    assert check == 0