2023-01-04 Thompson/Wagner Check-in meeting notes

General updates

• JW – I’m moving all ForceBalance tasks to blocked

• MT – I’d like to drop yank from evaluator. It has been unmaintained for several years, requires very particular and brittle version pins to work in a modern env, and we will be replacing it with Perses in the future anyway. This may not be relevant unless a release is needed before Perses is brought in as a replacement.

  • JW – I’d prefer that yank/the crazy version pins stay supported until then. But it’s your call. I’d recommend checking with LW/the science team to understand whether a YANK-free evaluator is useful for them.

• Exscientia collab:

  • MT – I’m not sure where this is at. Our initial meeting was confusing and I may not have played it right. Mobley has since emailed a bunch and I’m not sure what I should accept. I would like to not be involved in this since it asks questions about our org plans/priorities that I’m not prepared to answer. I’m happy to be start being involved at the point where they open a PR.

  • JW – This seems like a highly complex inter-org coordination/prioritization question. My instinct is “tell the lead team about it”, but DM is the project manager now and he’s well aware of this conversation and will direct me to progress this forward if it’s important. So let’s not initiate action on this for now.

• MT – I will need a toolkit release to make my next interchange release.

• MT – By the time interchange 0.3.0 comes around, the scope of changes will be pretty sizable and the public API will have changed. I intend to make an RC of this package, which should give you some runway to test.

  • JW – Sounds good, thanks. I consider you to be the “product owner” of interchange, so you can make API breaking releases at your leisure, but I’ll also forward user complaints to you.

• MT – I’d like a API-breaking/behavior-changing release of OFFTK scheduled. For example, removing compute_partial_charges_am1bcc and topology_x methods/properties. So I’d like an 0.11.5 soon, and an 0.12 sooner rather than later. I’m happy to run the 0.11.5 release with your blessing, but I’d like tight coordination on the 0.12 release.

  • JW – Please go ahead and merge any approved PRs you’d like and make an 0.12 OFFTK release.

Sprint planning

Issue/PR clearance