def test_molecule_repeated_hashing(): mol = Molecule(**{ 'symbols': ['H', 'O', 'O', 'H'], 'geometry': [ 1.7317, 1.2909, 1.037100000000001, 1.3156, -0.0074, -0.2807, -1.3143, 0.0084, -0.2741, -1.7241, -1.3079, 1.0277 ] }) # yapf: disable h1 = mol.get_hash() assert mol.get_molecular_formula() == "H2O2" mol2 = Molecule(orient=False, **mol.dict()) assert h1 == mol2.get_hash() mol3 = Molecule(orient=False, **mol2.dict()) assert h1 == mol3.get_hash()
def test_molecule_repeated_hashing(): mol = Molecule( **{ "symbols": ["H", "O", "O", "H"], "geometry": [ [1.7317, 1.2909, 1.037100000000001], [1.3156, -0.0074, -0.2807], [-1.3143, 0.0084, -0.2741], [-1.7241, -1.3079, 1.0277], ], }) h1 = mol.get_hash() assert mol.get_molecular_formula() == "H2O2" mol2 = Molecule(orient=False, **mol.dict()) assert h1 == mol2.get_hash() mol3 = Molecule(orient=False, **mol2.dict()) assert h1 == mol3.get_hash()