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

• JW – Good work catching up on bespokefit, keep it up.

  • JM – I’d be interested to document how to interface with external QC programs.

  • JW – That’d be cool. I’ll eb talking with the lea team about our goals/investment level in bespoekfit - In one case we may want to offer new great sweeping improvements, but I’ll be advocating for small and obvious fixes but otherwise freeing you up to do other more documentation-related things.

• JM – What’s my relationship to Mark Forster?

  • JW – He’s outside our organizational hierarchy (so he can’t give you orders) but I do expect that we can align a lot. Please feel free to chat about him about how we can work together, but if it looks like you’ll be committing days or more to joint work just pass it by me for approval. But Mark succeeding means us succeeding because he can help us bring in more partner companies.

• JM – Booking travel questions

To-dos

1. (high) Getting bespoke tests green

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

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)