def test_procedure_pagination(storage_socket):
"""
Test procedure pagination
"""
assert len(storage_socket.get_procedures()['data']) == 0
proc_template = {
"initial_molecule": bad_id1,
"program": "something",
"qc_spec": {
"driver": "gradient",
"method": "HF",
"basis": "sto-3g",
"keywords": None,
"program": "psi4"
},
}
total = 1000
procedures = []
for i in range(total):
tmp = proc_template.copy()
tmp['hash_index'] = str(i)
procedures.append(ptl.models.OptimizationRecord(**tmp))
inserted = storage_socket.add_procedures(procedures)
assert inserted['meta']['n_inserted'] == total
ret = storage_socket.get_procedures(procedure='optimization', status=None, skip=400)
# count is total, but actual data size is the limit
assert ret['meta']['n_found'] == total
assert len(ret['data']) == storage_socket._max_limit - 400
def test_procedure_pagination(storage_socket):
"""
Test procedure pagination
"""
water = ptl.data.get_molecule("water_dimer_minima.psimol")
mol = storage_socket.add_molecules([water])['data'][0]
assert len(
storage_socket.get_procedures(procedure='optimization')['data']) == 0
proc_template = {
"initial_molecule": mol,
"program": "something",
"qc_spec": {
"driver": "gradient",
"method": "HF",
"basis": "sto-3g",
"keywords": None,
"program": "psi4"
},
}
total = 10
limit = 5
skip = 4
procedures = []
for i in range(total):
tmp = proc_template.copy()
tmp['hash_index'] = str(i)
procedures.append(ptl.models.OptimizationRecord(**tmp))
inserted = storage_socket.add_procedures(procedures)
assert inserted['meta']['n_inserted'] == total
ret = storage_socket.get_procedures(procedure='optimization',
status=None,
limit=limit,
skip=skip)
# count is total, but actual data size is the limit
assert ret['meta']['n_found'] == total
assert len(ret['data']) == limit
storage_socket.del_procedures(inserted['data'])
storage_socket.del_molecules(mol)
def test_procedure_sql(storage_socket, storage_results):
results = storage_results.get_results()['data']
assert len(storage_socket.get_procedures(procedure='optimization', status=None)['data']) == 0
water = ptl.data.get_molecule("water_dimer_minima.psimol")
# Add once
mol_id = storage_socket.add_molecules([water])['data'][0]
proc_template = {
"procedure": "optimization",
"initial_molecule": mol_id,
"program": "something",
"hash_index": 123,
# "trajectory": [results[0]['id'], results[1]['id']],
"qc_spec": {
"driver": "gradient",
"method": "HF",
"basis": "sto-3g",
# "keywords": None,
"program": "psi4"
},
}
torsion_proc = {
"procedure": "torsiondrive",
"keywords": {
"dihedrals": [[0, 1, 2, 3]],
"grid_spacing": [10]
},
"hash_index": 456,
"optimization_spec": {
"program": "geometric",
"keywords": {
"coordsys": "tric",
}},
"qc_spec": {
"driver": "gradient",
"method": "HF",
"basis": "sto-3g",
# "keywords": None,
"program": "psi4"
},
"initial_molecule": [mol_id],
"final_energy_dict": {},
"optimization_history": {},
"minimum_positions": {},
"provenance": {
"creator": ""
}
}
# Optimization
inserted = storage_socket.add_procedures([ptl.models.OptimizationRecord(**proc_template)])
assert inserted['meta']['n_inserted'] == 1
ret = storage_socket.get_procedures(procedure='optimization', status=None)
assert len(ret['data']) == 1
# print(ret['data'][0]['trajectory'])
# # Torsiondrive
# inserted = storage_socket.add_procedures([ptl.models.TorsionDriveRecord(**torsion_proc)])
# assert inserted['meta']['n_inserted'] == 1
#
# ret = storage_socket.get_procedures(procedure='torsiondrive', status=None)
# assert len(ret['data']) == 1
#
# ret = storage_socket.get_procedures(status=None)
# assert len(ret['data']) == 2
# clean up
storage_socket.del_procedures(inserted['data'])