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)