def test_molecules_mixed_add_get(storage_socket): water = ptl.data.get_molecule("water_dimer_minima.psimol") ret = storage_socket.get_add_molecules_mixed([bad_id1, water, bad_id2, "bad_id"]) assert ret["data"][0] is None assert ret["data"][1].identifiers.molecule_hash == water.get_hash() assert ret["data"][2] is None assert set(ret["meta"]["missing"]) == {0, 2, 3} # Cleanup adds ret = storage_socket.del_molecules(id=ret["data"][1].id) assert ret == 1
def test_molecules_mixed_add_get(storage_socket): water = ptl.data.get_molecule("water_dimer_minima.psimol") water2 = ptl.data.get_molecule("water_dimer_stretch.psimol") del_ids = [] water2_id = storage_socket.add_molecules([water2])["data"][0] del_ids.append(water2_id) ret = storage_socket.get_add_molecules_mixed( [bad_id1, water, bad_id2, water2_id]) assert ret["data"][0] is None assert ret["data"][1].identifiers.molecule_hash == water.get_hash() assert ret["data"][2] is None assert ret["data"][3].id == water2_id assert set(ret["meta"]["missing"]) == {0, 2} # Cleanup adds del_ids.append(ret["data"][1].id) ret = storage_socket.del_molecules(id=del_ids) assert ret == 2