コード例 #1
0
def test_supercell_graphene_22():
    system11 = get_system_graphene8()
    system22 = system11.supercell(2, 2)
    assert abs(system22.cell.volume - system11.cell.volume*4) < 1e-10
    assert abs(system22.cell.rvecs - system11.cell.rvecs*2).max() < 1e-10
    assert system22.natom == system11.natom*4
    assert system22.nbond == system11.nbond*4
    assert abs(system22.pos[8:16] - system11.pos - system11.cell.rvecs[1]).max() < 1e-10
    assert abs(system22.pos[-8:] - system11.pos - system11.cell.rvecs.sum(axis=0)).max() < 1e-10
    assert issubclass(system22.bonds.dtype.type, int)
コード例 #2
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def test_supercell_graphene_22():
    system11 = get_system_graphene8()
    system22 = system11.supercell(2, 2)
    assert abs(system22.cell.volume - system11.cell.volume*4) < 1e-10
    assert abs(system22.cell.rvecs - system11.cell.rvecs*2).max() < 1e-10
    assert system22.natom == system11.natom*4
    assert system22.nbond == system11.nbond*4
    assert abs(system22.pos[8:16] - system11.pos - system11.cell.rvecs[1]).max() < 1e-10
    assert abs(system22.pos[-8:] - system11.pos - system11.cell.rvecs.sum(axis=0)).max() < 1e-10
    assert issubclass(system22.bonds.dtype.type, int)
コード例 #3
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def test_iter_matches_peroxide_graphene8():
    system0 = get_system_graphene8()
    system1 = get_system_peroxide()
    assert len(list(system0.iter_matches(system1))) == 0
コード例 #4
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def test_iter_matches_peroxide_graphene8():
    system0 = get_system_graphene8()
    system1 = get_system_peroxide()
    assert len(list(system0.iter_matches(system1))) == 0