2022-03-03 Mitchell/Wagner Check-in meeting notes

Updates

• JW – OpenFF Toolkit 0.10.3 is out, fixes a major issue with charge assignment to water using Sage.

• JW – Interchange is going to hit production soon - Could use polishing on a few axes:

  • 2022-03-02 Thompson/Wagner Check-in meeting notes

  • Namely:

    • Reviewing Interchange #328

    • Identifying gaps in the docs that might confuse new users

    • Polishing any current deficiencies

  • JW – I’ll tag you and MT on the #documentation channel to get started on this, but from then on he’ll work with you directly (maybe not synchronously due to time zones)

• JM – I opened a PR with a first draft of bespokefit theory page

  • JW – Thanks for the super quick action. This is beautiful. I’ll leave SB and JH to follow up with you on the iterations of this section.

Todos

1. (high) QCSubmit users guide (in progress)

2. (high) Bespokefit theory docs

3. (high) Interchange pre-release prep

4. (medium) Toolkit docs cleanup

5. (medium) Toolkit revised user guide

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. (low) “How to cite” section on website

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

9. (low) Check main website for broken links

10. (low) migrate docs to be under http://openforcefield.org domain (openforcefield/status would be base project repo)

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