def test_molecules_add(storage_socket):
water = portal.data.get_molecule("water_dimer_minima.psimol")
# Add once
ret1 = storage_socket.add_molecules({"new_water": water.to_json()})
assert ret1["meta"]["success"] is True
assert ret1["meta"]["n_inserted"] == 1
# Try duplicate adds
ret2 = storage_socket.add_molecules({"new_water2": water.to_json()})
assert ret2["meta"]["success"] is True
assert ret2["meta"]["n_inserted"] == 0
assert ret2["meta"]["duplicates"][0] == "new_water2"
# Assert the ids match
assert ret1["data"]["new_water"] == ret2["data"]["new_water2"]
# Pull molecule from the DB for tests
db_json = storage_socket.get_molecules(water.get_hash(),
index="hash")["data"][0]
water.compare(db_json)
# Cleanup adds
ret = storage_socket.del_molecules(water.get_hash(), index="hash")
assert ret == 1
def test_molecules_get(storage_socket):
water = portal.data.get_molecule("water_dimer_minima.psimol")
# Add once
ret = storage_socket.add_molecules({"water": water.to_json()})
assert ret["meta"]["n_inserted"] == 1
water_id = ret["data"]["water"]
# Pull molecule from the DB for tests
db_json = storage_socket.get_molecules(water_id, index="id")["data"][0]
water_db = portal.Molecule.from_json(db_json)
water_db.compare(water)
# Cleanup adds
ret = storage_socket.del_molecules(water_id, index="id")
assert ret == 1
def test_molecules_bad_get(storage_socket):
water = portal.data.get_molecule("water_dimer_minima.psimol")
# Add once
ret = storage_socket.add_molecules({"water": water.to_json()})
assert ret["meta"]["n_inserted"] == 1
water_id = ret["data"]["water"]
# Pull molecule from the DB for tests
ret = storage_socket.get_molecules([water_id, "something", 5, (3, 2)], index="id")
assert len(ret["meta"]["errors"]) == 1
assert ret["meta"]["errors"][0][0] == "Bad Ids"
assert len(ret["meta"]["errors"][0][1]) == 3
assert ret["meta"]["n_found"] == 1
# Cleanup adds
ret = storage_socket.del_molecules(water_id, index="id")
assert ret == 1
def test_identical_mol_insert(storage_socket):
"""
Tests as edge case where to identical molecules are added under different tags.
"""
water = portal.data.get_molecule("water_dimer_minima.psimol")
# Add two idential molecules
ret1 = storage_socket.add_molecules({"w1": water.to_json(), "w2": water.to_json()})
assert ret1["meta"]["success"] is True
assert ret1["meta"]["n_inserted"] == 1
assert ret1["data"]["w1"] == ret1["data"]["w2"]
# Should only find one molecule
ret2 = storage_socket.get_molecules([water.get_hash()], index="hash")
assert ret2["meta"]["n_found"] == 1
ret = storage_socket.del_molecules(water.get_hash(), index="hash")
assert ret == 1