예제 #1
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def test_psi6_fd(fakedata):
    ftr = fakedata[0]
    bop = packing.psi6(ftr, cutoff=1.6)
    # psi6 of square lattice is zero
    _check_scalar(bop.bopmag, 0)
예제 #2
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def test_psi6_fd(fakedata):
    ftr = fakedata[0]
    bop = packing.psi6(ftr, cutoff=1.6)
    # psi6 of square lattice is zero
    _check_scalar(bop.bopmag, 0)
예제 #3
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def test_psi6_rd(realdata):
    ftr = realdata[1]
    bop = packing.psi6(ftr, cutoff=rdcutoff)
    assert bop.bopmag.mean() > 0.5
    assert bop.bopmag.mean() < 1
예제 #4
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def test_psi6_rd(realdata):
    ftr = realdata[1]
    bop = packing.psi6(ftr, cutoff=rdcutoff)
    assert bop.bopmag.mean() > 0.5
    assert bop.bopmag.mean() < 1