Is your feature request related to a problem? Please describe.
It would be helpful if the dataset get_records method could drop missing records when using the status keyword as currently, it returns the index and NaN for the record even when I request only complete records. This would stop me from having to filter the query result again.
Some code to reproduce
from qcportal import FractalClient
client = FractalClient()
ds = client.get_collection("dataset", "OpenFF BCC Refit Study COH v1.0")
dataset_specs = {
spec: {"method": method, "basis": basis, "program": program}
for _, program, method, basis, spec in ds.data.history
}
query = ds.get_records(**dataset_specs["resp-2-vacuum"], status=["complete"])
query
CC(=O)c1ccccc1-0 ResultRecord(id='32651733', status='COMPLETE')
... ...
C(C#N)SC1=NN=C(N1)N NaN
CCCCSC1=NN=C(S1)N-0 NaN
CCCCSC1=NN=C(S1)N-1 NaN
CCCCSC1=NN=C(S1)N-2 NaN
CCCC1CCCNC1 NaN
Describe the solution you'd like
To only return records with the requested status and to drop not yet computed records.
Describe alternatives you've considered
I can filter the query myself but I think it would be faster to do this during the database search particularly for larger datasets and would mean sending less data back to the user.
Is your feature request related to a problem? Please describe. It would be helpful if the dataset
get_records
method could drop missing records when using the status keyword as currently, it returns the index and NaN for the record even when I request only complete records. This would stop me from having to filter the query result again.Some code to reproduce
Describe the solution you'd like To only return records with the requested status and to drop not yet computed records.
Describe alternatives you've considered I can filter the query myself but I think it would be faster to do this during the database search particularly for larger datasets and would mean sending less data back to the user.
Additional context