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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Support multi-dimensional TorsionDrive grid indices #202

Closed chapincavender closed 1 year ago

chapincavender commented 2 years ago

Description

This PR addresses #201 by supporting TorsionDrives with multi-dimensional grid indices.

Status

[ ] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #202 (d1ae421) into main (e4d5add) will not change coverage. The diff coverage is 100.00%.

Additional details and impacted files

jthorton commented 1 year ago

@chapincavender Thanks for taking this on it looks great! I think we just need a test which involves a 2d torsion drive and this will be good to merge!

chapincavender commented 1 year ago

Thanks @jthorton! Do you think I can base the test on this one and pull down one of my 2-D amino acid datasets?

dotsdl commented 1 year ago

This fixes an issue with string slicing; it works fine for the more common 1-D case, so I'm fine with merging as is.