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openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
26 stars 4 forks source link

Await results flag #5

Open jthorton opened 4 years ago

jthorton commented 4 years ago

ISSUE When submitting small datasets like those that might be used in bespoke fittings of single molecules we want the submission to have a blocking mode which only returns when the calculation is complete. Currently, all datasets have a await_results flag in the submit function but this is not implemented.

jchodera commented 4 years ago

I'd suggest that the default mode may be for synchronous submission (wait for results), since the majority of use cases will be to parameterize one or a few molecules locally. Other uses (e.g. submit and terminate) should require additional options since they will be less common use cases.