2023-05-31 Mitchell/Wagner Check-in meeting notes

General updates

• JW — I’m offline from the end of this meeting until Monday.

• JW – Just cut OFFTK 0.13.1

• JW — Looks like you’ll begin work with OpenFE in Julyish

  • JM – Start of July is a good target for me to get the OFF examples done

• JW — Could you update toolkit examples to use Sage-2.1.0

  • JM – If I write new stuff

• JW — FYI - I’ll be talking at Scipy and doing a poster at Gordon.

• JW — Support@openforcefield access - Screenshare to resolve. Is there an alternate way to get in via delegation?

  • JM – I can get in through delegation, this is resolved.

Examples reorganization

Hey Matt I would love to sit down with you and Jeff to figure out the best way to do the docs.openforcefield.org examples page. My intention is for it to work similarly to the OpenMM Cookbook, but with notebooks continuing to be stored in individual project repositories, which means it needs some design work. I've put up a very early PR here. I know it's late but do you think you could come to our check-in tomorrow? It's on Wednesday at 4pm Pacific, I think you should be able to see it on the OpenFF calendar

Trello

Issues and PRs

To dos

1. (highest) – Continue outlining talk slides, work out rough timing, start work on some vignettes, figure out nglview → gif pathway

2. (high) Centralized OpenFF “book” docs

3. (high) Centralized examples (from)

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

4. (medium) Toolkit docs cleanup

5. (medium) Toolkit revised user guide (+-unifying/centralizing package user guides)

6. (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…”)

7. (medium) bibtex blocks for website “how to cite” page on

8. (low) Propose policy for using GH citation machinery

9. (low) Check main website for broken links

10. (low) Conda env yamls for each release (automated inside of Toolkit’s single-file-installer action)