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

General updates

• JW – I’ll handle toolkit user support stuff, will intercept bespoke issues where possible.

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

• JW – 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.

  • JM – An alternate, non-default optimizer sounds great. I’ll look into the details of the interface.

• JW – Does bespokefit work with FB 1.9.5?

  • JM – I’d need to test this. The testing+release would probably make it impossible to wrap up nagl docs in 1-2 weeks.

  • JW – Ok, then I advise not making a bespokefit release. Could I have your permission to make it at my discretion if I see fit (as long as I take the heat for anything wrong)?

  • JM – Yes

• JW – Re: No longer doing work within job description - We could probably update your title if desired. 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.

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)