def test_water_minima_data(): # Give it a name mol_dict = water_dimer_minima.dict() mol_dict["name"] = "water dimer" mol = Molecule(orient=True, **mol_dict) assert len(mol.pretty_print()) == 661 assert len(mol.to_string("psi4")) == 479 assert sum(x == y for x, y in zip( mol.symbols, ["O", "H", "H", "O", "H", "H"])) == mol.geometry.shape[0] assert mol.name == "water dimer" assert mol.molecular_charge == 0 assert mol.molecular_multiplicity == 1 assert np.sum(mol.real) == mol.geometry.shape[0] assert np.allclose(mol.fragments, [[0, 1, 2], [3, 4, 5]]) assert np.allclose(mol.fragment_charges, [0, 0]) assert np.allclose(mol.fragment_multiplicities, [1, 1]) assert hasattr(mol, "provenance") assert np.allclose( mol.geometry, [ [2.81211080, 0.1255717, 0.0], [3.48216664, -1.55439981, 0.0], [1.00578203, -0.1092573, 0.0], [-2.6821528, -0.12325075, 0.0], [-3.27523824, 0.81341093, 1.43347255], [-3.27523824, 0.81341093, -1.43347255], ], ) assert mol.get_hash() == "3c4b98f515d64d1adc1648fe1fe1d6789e978d34"
def test_water_minima_data(): # Give it a name mol_dict = water_dimer_minima.dict() mol_dict['name'] = "water dimer" mol = Molecule(orient=True, **mol_dict) assert len(str(mol)) == 662 assert len(mol.to_string()) == 442 assert sum(x == y for x, y in zip( mol.symbols, ['O', 'H', 'H', 'O', 'H', 'H'])) == mol.geometry.shape[0] assert mol.name == "water dimer" assert mol.molecular_charge == 0 assert mol.molecular_multiplicity == 1 assert np.sum(mol.real) == mol.geometry.shape[0] assert np.allclose(mol.fragments, [[0, 1, 2], [3, 4, 5]]) assert np.allclose(mol.fragment_charges, [0, 0]) assert np.allclose(mol.fragment_multiplicities, [1, 1]) assert hasattr(mol, "provenance") assert np.allclose( mol.geometry, [[2.81211080, 0.1255717, 0.], [3.48216664, -1.55439981, 0.], [1.00578203, -0.1092573, 0.], [-2.6821528, -0.12325075, 0.], [-3.27523824, 0.81341093, 1.43347255], [-3.27523824, 0.81341093, -1.43347255]]) assert mol.get_hash() == "b41f1e38bc4be5482fcd1d4dd53ca7c65146ab91"