2022-07-20 Mitchell/Wagner Check-in meeting notes

General notes

• JW – Offline tomorrow and day after

• JW – Thanks for engaging with Matt and Josh H on changes

• JM – Working with Josh H on bespokefit PR - He left some helpful comments!

• JW – No update on workshop scheduling, will be discussing with lead team on Monday. Probably late aug/sept.

  • JM – Best for me would be daytime in australia, but I could go as late as 9 or 10 pm australia (1 or 2 PM Central Europe, 4 or 5 AM US Pacific)

  • JW – Maybe we’ll have you run two, one for EU and another for US.

Todos

1. (high) refactor toolkit showcase to not use ParmEd/OMMFFs (from 2022-06-22 Mitchell/Wagner Check-in meeting notes)

2. (high) Resolve

3. (medium) Skunkworks notebook bespokefit integration

4. (medium) Centralized examples (from 2022-04-27 Mitchell/Wagner Check-in meeting notes)

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

5. (medium) Toolkit docs cleanup

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 http://openforcefield.org

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)