2023-01-11 Mitchell/Wagner Check-in meeting notes

General updates

• JW – ForceBalance has been forked - https://github.com/openforcefield/openff-forcebalance - No action needed from you but FYI

• JW – Bespokefit 0.2.0 has been labeled as broken. Re-release needs to wait for the forcebalance fork to advance

• JW – Could you wrap up https://github.com/openforcefield/openforcefield.org/pull/444

  • JM – I’ll go ahead and wrap this up and merge

• JW – You should still expect to work for part of the year for OpenFE. I saw two mentions of money being set aside for this from OpenFE earlier this week.

PRs/issues

To dos

1. (high) nagl docs

2. (high) Shepherd shirts website PR

3. (medium) Toolkit docs cleanup

4. (medium) Centralized examples (from)

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

5. (medium) Centralized OpenFF “book” docs

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

7. (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…”)

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

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

10. (low) Check main website for broken links

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