2021-10-27 Mitchell/Wagner Check in

General updates

• JW – Just merged Molecule.from_pdb into toolkit development branch – May start asking for feedback in a few weeks.

• JW – Please do two check ins a week.

• JW – Cut toolkit release 0.10.1, updated stable tag and pointed readthedocs at it

  • (During meeting we found that stable didn’t rebuild after JW updated it during the 0.10.1 release – This will need to be a manual step in the release process from now on)

• JM – I’m finished with OpenMM. Will move up to 75% with OpenFF in the coming weeks – Will tell you when that happens.

Previous to-dos

• (medium) Make it so that googling “smirnoff specification” doesn’t lead to super out-of-date topology branch docs

  • Done (now it points to 0.5.0, which still isn’t great, but this may be resolved cleanly by rerouting links to the standards repo)

• (low) Check main website for broken links

• (medium) Spec migration PR

• (low priority) JM will make a checklist for the above “PR from forks” process for openff-toolkit wiki

  • new We can trigger CI on PRs from forks by having an admin rerun them!

  • JW – This isn’t worth the complexity to reproduce and figure out right now

• (medium) JM will advertise openff-toolkit-examples package on #internal slack channel

  • (announced with 0.10.1 release in #general)

• (high) Interchange users guide

  • JM – Added a bit here, will wait for feedback from MT.

• (high) Bespokefit + QCSubmit users guides