2022-11-17 Mitchell/Wagner Check-in meeting notes

General updates

• Send UCI credentials to Josh M

  • (Sent via privnote)

  • Can use it to log into vpn.uci.edu

  • Check login at https://webmail.uci.edu/uci/

  • JM – This works, I’ll put this in my password manager.

• MT (in DM) – FYI that we’ve released a new QCSubmit targeting the “new” toolkit API - might want to pin to 0.3.2 for continuity if you’re not already

  • JW – New qcsubmit pins to openff-toolkit >=0.11 so this shouldn’t be an issue, I’ll hold off from pinning this until someone reports a problem

• Update trello

• JW – Let’s do a bespokefit release next week to get the connectivity filter out there. (or I may do it myself in the meantime)

Todos

1. (high) Video cleanup and youtube upload

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

3. (medium) Toolkit docs cleanup

4. (medium) Centralized examples (from)

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

5. (medium) Centralized OpenFF “book” docs

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)