File: test_cutoffs.py

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def test_cutoffs():
    from ase.neighborlist import natural_cutoffs
    from ase import Atoms
    import numpy as np

    atoms = Atoms("HCOPtAu")

    assert np.allclose(natural_cutoffs(atoms), [0.31, 0.76, 0.66, 1.36, 1.36])
    assert np.allclose(natural_cutoffs(atoms, mult=1.2), [0.372, 0.912, 0.792,
                                                          1.632, 1.632])
    assert np.allclose(natural_cutoffs(atoms, mult=1.2, Au=1), [0.372, 0.912,
                                                                0.792, 1.632, 1])