2022-11-02 Mitchell/Wagner Check-in meeting notes

General updates

• JW – Update trello

• JW – Also, OpenFE is asking if you’d be open to working with them on the initial docs push for their toolkits. Most of their team is in the UK, which may be better timing-wise for you. This could probably most easily be done through an in-kind trade with no paperwork (so you’d just report how much time you spend and OpenFF would get some reciprocal effort from OpenFE staff at a later date), though if you’d prefer to establish a direct contractual relationship with them that’s also an option. Likely timing would be January-ish.Anyway, we can discuss at our check in. Big question is whether you interested in this at all.

  • JM – I’m keen to do some openFE docs.

  • JW – It sounds like it’s easier for the org to just exchange cash/have you bill to OpenFE. But this may involve more paperwork.

  • JM – I’d prefer the informal exchange to avoid paperwork/counting hours, but either would work.

• JW – Thanks for helping out on the issue tracker - Really useful conversation about openmm performance/FFs.

• JW – We’ll cut OFFTK 0.11.3 asap to resolve pint update

  • JM – I’ll see if I can merge doctests before this

Todos

1. (high) Toolkit API doctests

2. (high) Video cleanup and youtube upload

3. (medium) Update bespokefit to work with Toolkit 0.11.0

4. (medium) Centralized examples (from)

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

5. (medium) Centralized OpenFF “book” docs

6. (medium) Toolkit docs cleanup

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)