2022-08-17 Mitchell/Wagner Check-in meeting notes

Participants

  • @Josh Mitchell

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

General updates

  • JW – I’m offline Friday

Issue/PR review

  • JW – Showcase refactor - Hows just OpenMM runtime looking?

    • JM – Gromacs runtime is really bad, seems fixable but I don’t think we should focus on it.

      • JW – Agree. We’re not advertising protein export via interchange yet.

    • JW – I’ll leave a review on reviewNB

  • (Lots of review discussions, suggestions for text changes and test updates)

  • Review here:

To dos

  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)

    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

  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)

Action items

Decisions