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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Quick optimization look up from torsiondrives #712

Open jthorton opened 2 years ago

jthorton commented 2 years ago

Is your feature request related to a problem? Please describe. When trying to diagnose why a torsiondrive has failed it is not clear which optimizations are the cause of this, leading me to reuse a function that queries the client for all optimizations associated with the record and then filter by an incomplete or error status. It would be great if we could add this feature to the torsiondrive record to save re-writing/ copying the function into each notebook.

Describe the solution you'd like A function that queries all optimizations associated with a torsiondrive and filters by status to quickly find errored calculations. something like record.get_optimizations(status: Optional[RecordStatusEnum] = None) -> List[OptimizationRecord]

Describe alternatives you've considered

Currently copy and past/ re-write a function that does this each time I need it.

Additional context

bennybp commented 11 months ago

Interesting idea for v0.50. I think this would be easy, even if it only wraps existing functions. I would probably want it somewhat generic so that it would work with all records (with child records).

It is also possible to use the client query_records function, setting parent_id to the id of the torsiondrive, and setting the status to be whatever you are looking for