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MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
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Results basis=none query misses key restraint #581

Closed dgasmith closed 1 year ago

dgasmith commented 4 years ago

Describe the bug When querying for basis=None as with RDKit, DFTD3 etc the key restraint of basis is NULL does not appear to be added empirically. See timings for a quantum method and a DFTD3 request:

[I 200316 17:33:23 web_handlers:428] GET: Results - 22 pulls.
[I 200316 17:33:23 web:2250] 200 GET /result (127.0.0.1) 868.55ms
[I 200316 17:33:34 web_handlers:428] GET: Results - 22 pulls.
[I 200316 17:33:34 web:2250] 200 GET /result (127.0.0.1) 83.06ms

To Reproduce Query the different quantities on a large database.

Expected behavior The key restraint should be in place and query speeds should be similar.