2023-02-15 Mitchell/Wagner Check-in meeting notes

General updates

• MT wants to know how to proceed with the ForksBalance-BespokeFit interface to get it to a place where you would accept it as an alternate optimizer.

• Does bespokefit work with FB 1.9.5?

• Re: No longer doing work within job description - I think I could easily push for an update to your title. Gov board will review finances mid-year but we’re uncertain if there are funds for raises after hiring a PM. Also OpenFF didn’t give most people raises last year so they may opt to bump other folks before coming around again.

• Talked to a startup guy - Their ML core is using your toolkit showcase example notebook verbatim as a core part of their pipeline.

Trello

• JW – I assume you’ve just been doing nagl docs with some bespokefit issues on the side

To dos

1. (high) nagl docs

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

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)