2023-01-19 Mitchell/Wagner Check-in meeting notes

General updates

• JW — Thanks for wrapping website PR!

• JW — Could you coordinate bespokefit update? Either bring in JHorton’s code changes or tell Matt to make a new build of 0.1.3 with the forcebalance pin.

  • https://github.com/openforcefield/openff-bespokefit/pull/217 has just the logging/error reporting changes

  • JM – I’ll review this when possible

• (Reviewed+approved https://github.com/openforcefield/openff-toolkit/pull/1498#pullrequestreview-1260970481)

Updates

1. (high) nagl docs

2. (high) bespokefit package that downpins forcebalance (MT can do this but will need approvals/unblocking)

3. (high) Shepherd shirts website PR

4. (medium) Toolkit docs cleanup

5. (medium) Centralized examples (from)

   1. (high) bespokefit protein-ligand or ligand-in-water example

6. (medium) Centralized OpenFF “book” docs

7. (medium) Toolkit revised user guide (+-unifying/centralizing package user guides)

8. (medium) Come up with “milestones” for making first of three videos this year (like, “first video on covid spike protein and small molecule, filmed this day, edited in that range, etc…”)

9. (medium) bibtex blocks for website “how to cite” page on

10. (low) Propose policy for using GH citation machinery

11. (low) Check main website for broken links

12. (low) Conda env yamls for each release (automated inside of Toolkit’s single-file-installer action)