def kw_fixtures(storage_socket):
kw1 = ptl.models.KeywordSet(**{"values": {"something": "kwfixture"}})
ret = storage_socket.add_keywords([kw1])
yield list(ret['data'])
r = storage_socket.del_keywords(ret['data'][0])
assert r == 1
def test_keywords_add(storage_socket):
kw = ptl.models.KeywordSet(**{"values": {"o": 5}, "hash_index": "something_unique"})
ret = storage_socket.add_keywords([kw, kw.copy()])
assert len(ret["data"]) == 2
assert ret["meta"]["n_inserted"] == 1
assert ret["data"][0] == ret["data"][1]
ret = storage_socket.add_keywords([kw])
assert ret["meta"]["n_inserted"] == 0
ret = storage_socket.get_keywords(hash_index="something_unique")
ret_kw = ret["data"][0]
assert ret["meta"]["n_found"] == 1
assert ret_kw.values == kw.values
assert 1 == storage_socket.del_keywords(id=ret_kw.id)
def test_keywords_mixed_add_get(storage_socket):
opts1 = ptl.models.KeywordSet(values={"o": 5})
id1 = storage_socket.add_keywords([opts1])["data"][0]
opts2 = ptl.models.KeywordSet(values={"o": 6})
opts = storage_socket.get_add_keywords_mixed([opts1, opts2, id1, bad_id1, bad_id2])["data"]
assert opts[0].id == id1
assert opts[1].values["o"] == 6
assert opts[2].id == id1
assert opts[3] is None
assert opts[4] is None
assert 1 == storage_socket.del_keywords(id=id1)
assert 1 == storage_socket.del_keywords(id=opts[1].id)
def storage_results(storage_socket):
# Add two waters
assert len(storage_socket.get_molecules()['data']) == 0
mol_names = [
'water_dimer_minima.psimol', 'water_dimer_stretch.psimol',
'water_dimer_stretch2.psimol', 'neon_tetramer.psimol'
]
molecules = []
for mol_name in mol_names:
mol = ptl.data.get_molecule(mol_name)
molecules.append(mol)
mol_insert = storage_socket.add_molecules(molecules)
kw1 = ptl.models.KeywordSet(**{"values": {}})
kwid1 = storage_socket.add_keywords([kw1])["data"][0]
page1 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][0],
"method": "M1",
"basis": "B1",
"keywords": kwid1,
"program": "P1",
"driver": "energy",
"return_result": 5,
"hash_index": 0,
"status": 'COMPLETE'
})
page2 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][1],
"method": "M1",
"basis": "B1",
"keywords": kwid1,
"program": "P1",
"driver": "energy",
"return_result": 10,
"hash_index": 1,
"status": 'COMPLETE'
})
page3 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][0],
"method": "M1",
"basis": "B1",
"keywords": kwid1,
"program": "P2",
"driver": "gradient",
"return_result": 15,
"hash_index": 2,
"status": 'COMPLETE'
})
page4 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][0],
"method": "M2",
"basis": "B1",
"keywords": kwid1,
"program": "P2",
"driver": "gradient",
"return_result": 15,
"hash_index": 3,
"status": 'COMPLETE'
})
page5 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][1],
"method": "M2",
"basis": "B1",
"keywords": kwid1,
"program": "P1",
"driver": "gradient",
"return_result": 20,
"hash_index": 4,
"status": 'COMPLETE'
})
page6 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][1],
"method": "M3",
"basis": "B1",
"keywords": None,
"program": "P1",
"driver": "gradient",
"return_result": 20,
"hash_index": 5,
"status": 'COMPLETE'
})
results_insert = storage_socket.add_results(
[page1, page2, page3, page4, page5, page6])
assert results_insert["meta"]["n_inserted"] == 6
yield storage_socket
# Cleanup
all_tasks = storage_socket.get_queue()['data']
storage_socket.del_tasks(id=[task.id for task in all_tasks])
result_ids = [x for x in results_insert["data"]]
ret = storage_socket.del_results(result_ids)
assert ret == results_insert["meta"]["n_inserted"]
ret = storage_socket.del_molecules(id=mol_insert["data"])
assert ret == mol_insert["meta"]["n_inserted"]
def test_results_add(storage_socket):
# Add two waters
water = ptl.data.get_molecule("water_dimer_minima.psimol")
water2 = ptl.data.get_molecule("water_dimer_stretch.psimol")
mol_insert = storage_socket.add_molecules([water, water2])
kw1 = ptl.models.KeywordSet(**{"comments": "a", "values": {}})
kwid1 = storage_socket.add_keywords([kw1])["data"][0]
page1 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][0],
"method": "M1",
"basis": "B1",
"keywords": kwid1,
"program": "P1",
"driver": "energy",
# "extras": {
# "other_data": 5
# },
"hash_index": 0,
})
page2 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][1],
"method": "M1",
"basis": "B1",
"keywords": kwid1,
"program": "P1",
"driver": "energy",
# "extras": {
# "other_data": 10
# },
"hash_index": 1,
})
page3 = ptl.models.ResultRecord(
**{
"molecule": mol_insert["data"][1],
"method": "M22",
"basis": "B1",
"keywords": None,
"program": "P1",
"driver": "energy",
# "extras": {
# "other_data": 10
# },
"hash_index": 2,
})
ids = []
ret = storage_socket.add_results([page1, page2])
assert ret["meta"]["n_inserted"] == 2
ids.extend(ret['data'])
# add with duplicates:
ret = storage_socket.add_results([page1, page2, page3])
assert ret["meta"]["n_inserted"] == 1
assert len(ret['data']) == 3 # first 2 found are None
assert len(ret["meta"]['duplicates']) == 2
for res_id in ret['data']:
if res_id is not None:
ids.append(res_id)
ret = storage_socket.del_results(ids)
assert ret == 3
ret = storage_socket.del_molecules(id=mol_insert["data"])
assert ret == 2
