2023-02-02 Mitchell/Wagner Check-in meeting notes

General updates

• JW – I realize I never defined “product ownership” - It means you have final say on approval, versioning, dep updates. But also you are accountable if there’s a bad release. So I’m happy to provide more info to help you choose.

• JM – The way I see it is that it’s impossible to develop without a working optimizer. So I’m tempted to merge openff-forcebalance but not yet make a release.

• JW – I think you have 3 options

  • What you just said

  • Downgrade everything back to toolkit 0.10.6

  • Wait for Lee Ping to release FB 1.9.5, which should work with the new toolkit.

• JM – I laid out some thoughts on the longer-term development of BespokeFit here: https://github.com/openforcefield/openff-bespokefit/issues/224

  • JW – I really like these ideas. As long as industry remains interested in BespokeFit I think this is basically a roadmap for how we should go.

• JM – Currently I’m thinking that I’ll see if LPW ForceBalance 1.9.5 gets released in short order.

  • JW – That sounds like a good plan

• JM – Managing/product ownership is a pretty substantial extension of my job responsibilities. I did want to flag this.

  • JW – This could merge with a larger org discussion about roles as we move toward hiring a new project manager.

  • JM – Ok, I’ll probably be asking for a raise midway through this year, since it will have been about a year since the last one.

  • JW - Gotcha - I’ll talk to the lead team about this.

• JM – How should I book flights?

  • JW – I like “UC Irvine rules” - Find the “reasonable coach fare” for the trip (+ seat seleciton and a checked bag), and that’s what will be reimbursed.

  • JM – If I stay a few extra days?

  • JW – Cover yur own hotels and stuff, just make sure the flight back isn’t way more expensive than a return flight right after the meeting.

Trello

(Updated)

To-dos

1. (high) nagl docs

2. (high) bespokefit package that downpins forcebalance (MT can do this but will need approvals/unblocking)

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)