Page Comparison

Updates

• Permanent: Sprint planning

  • (Done)

• JW – I’ll be out for our next two meetings. If you need technical things, ask Matt. If you need organization things, ask Diego

• PRs needed for bespokefit release

  • QCEngine

    • Approved

  • QCSubmit

    • Approved pending passing tests

    • JM – Can I unpin psi4?

    • JW – Yes

  • OFFTK

    • Approved pending adding a test

  • Bespokefit

    • Failing a test involving a molecule with [Cu2+] being rejected as a radical

      • Is it really a radical?

        • JM – Yes, unpaired electron in the D shell

      • Should Toolkit support it?

        • Yes

      • Should QCSubmit support it?

        • Yes (will by default if the toolkit allows it

      • JM – The OE tests are fine with this radical, it’s just RDKit that’s having trouble.

      • JW – So I think we need to relax toolkit strictness. At least have it accept transition metal radicals. Could even just restrict radical checking to CHONPS. I’m happy for it to land anywhere in that window.

      • JM – Great, I’ll open an issue

      • Accepted pending OFFTK RDKitToolkitWrapper fixes to allow loading Cu2+

    • JW – I’ll have Matt support this/give approvals for any releases+conda packages you need to make here. If you’re missing permissions, DM me on slack even if I’m out.

• Bespokefit followup workshop prep

  • JM – I feel pretty confident about this.

  • JW – Ok, if you’d like a review next week or want direction, let me know and we can chat.

  • JM – Will do.

  • JW – I need you to do two things in preparation for the workshop:

    • Update materials and post the zoom link on the confluence page at least 24 hours in advance.

    • Make an announcement on the #general channel, following the pattern of the ones I’ve been making (ideally 24 hours in advance), optionally also 10 minutes before it starts.

    • I’ll plan to chat with you 10/15 minutes beforehand to coordinate hosting.

Todos

1. (high) Prepare material for Bespokefit workshop (materials from last time)

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

3. (medium) Centralized examples (from)

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

4. (medium) Centralized OpenFF “book” docs

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)