Expose trajectory protocol for optimization datasets

openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal

https://openff-qcsubmit.readthedocs.io/en/latest/index.html

MIT License

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Expose trajectory protocol for optimization datasets #194

Open dotsdl opened 2 years ago

dotsdl commented 2 years ago

Description

We set the default trajectory protocol for optimizations to be initial_and_final in order to conserve space where possible. Choosing another option is an opt-in choice for the submitter.

Todo

[ ] add appropriate unit tests

Status

[ ] Ready to go

dotsdl commented 2 years ago

Going to wait on this for the QCFractal refactor, as there are literally two places where protocols should go on an optimization entry, and it is not clear right now which one to use. We could try just attaching to both, but this may prove to be a temporary solution anyway until the refactor is out.