@j-wags could you double-check if the PR looks correct?

@hyejang : Was this a manual bugfix or an automated refit with new types?
According to our semantic versioning, if it was a manual bugfix, it would be 1.0.1, but if you refit the parameters, it should be 1.1.0.

@jchodera I think you are right. I'll change the version number to 1.1.0. Thanks for pointing it out.

Great. @hyejang, do you have a tarball with the original QM data, scripts, and environment for this? I think we'll want to make that a release in openforcefield-forcebalance, and link that in the release notes in this repo.

Ahhh, I see, the linked release was originally called 1.0.1, but had outdated/erroneous benchmarking results, so the release was modified and the assets were updated. I think this is fine, since the openforcefield-forcebalance repo is not hooked up to Zenodo, so the there won't be any conflicting sources of information out there about this release.

Hooray! Thanks so much for tackling this, @hyejang! It's exciting to see the force fields keep getting better!