2023-03-22 Mitchell/Wagner Check-in meeting notes

General updates

• JW – nglview tests broken by recent ipywidgets update. Fixed upstrea but I’m now pinning to 7.7.3 or something in tests.

• JW – Working on multicomponent PDB loading

• JM – Booking travel questiosn

To-dos

1. (high) nagl docs

2. (high) Getting bespoke tests green

3. (medium) BespokeFit 0.2.1 (or some sort of release that works with OFFTK >=0.11)

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)