test_nbmolviz.py 文件源码

def test_generating_cubefile_works(wfn_viewer):
    wfn_viewer.numpoints = 64
    grid, values = wfn_viewer._calc_orb_grid(wfn_viewer.mol.wfn.orbitals.canonical[1])
    cb = wfn_viewer._grid_to_cube(grid, values)
    assert isinstance(cb, unicode)