def test_wrapper_grid_from_file_o2():
with path('chemtools.data', 'o2_uhf.wfn') as fpath:
grid = MolecularGrid.from_file(fpath, 'veryfine')
mol = Molecule.from_file(fpath)
assert grid.weights.ndim == 1
assert grid.points.shape[0] == grid.weights.shape[0]
assert grid.points.shape == (grid.npoints, 3)
# check integrate
assert_allclose(16.,
grid.integrate(mol.compute_density(grid.points)),
rtol=0.,
atol=1.e-4)
def test_wrapper_grid_raises():
with path('chemtools.data', 'ch4_uhf_ccpvdz.fchk') as fpath:
assert_raises(TypeError, MolecularGrid.from_molecule, fpath,
'exp:1e-5:20:40:50')
assert_raises(ValueError, MolecularGrid.from_file, fpath,
'ex:1e-5:20:40:50')
assert_raises(ValueError, MolecularGrid.from_file, fpath,
'exp:1e-5:-20:40:50')
assert_raises(ValueError, MolecularGrid.from_file, fpath,
'exp:1e-5:20:40:10')
assert_raises(ValueError, MolecularGrid.from_file, fpath,
'pow:1e-5:20:40:50')
assert_raises(ValueError, MolecularGrid.from_file, fpath, 'veryfin')
with path('chemtools.data', 'ch4_uhf_ccpvdz.fchk') as fpath:
grid = MolecularGrid.from_file(fpath)
assert_raises(ValueError, grid.integrate, np.array([[1., 2., 3.]]))
assert_raises(NotImplementedError, grid.compute_spherical_average, None)