Task export for torsiondrive 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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Task export for torsiondrive datasets #224

Open jthorton opened 1 year ago

jthorton commented 1 year ago

Description

This PR implements the to_tasks method for theTorsiondriveDataset which creates a set of equivalent QCEngine tasks which can be run locally rather than via QCFractal.

Todos

Notable points that this PR has either accomplished or will accomplish.

[ ] TODO 1

Questions

[ ] Question1

Status

[ ] Ready to go

codecov[bot] commented 1 year ago

Codecov Report

Merging #224 (836dbee) into main (9c9f449) will increase coverage by 0.01%. The diff coverage is 100.00%.

:exclamation: Current head 836dbee differs from pull request most recent head 8ac7080. Consider uploading reports for the commit 8ac7080 to get more accurate results

Additional details and impacted files