2022-01-19 Thompson/Wagner check in

General updates

• MT – Status of OFFTK release candidate package?

  • JW – ETA unknown, I haven’t made any progress on topology refactor in the past two weeks, and further code changes are needed.

  • MT – I’m going to update Interchange’s master branch to be compatible only with OFFTK>=0.12. I’ll be careful with dependency/version pins, but I don’t really plan on any main label conda packages anyway.

• JW – Looking ahead, one big unknown item effort-wise is how much work the protein benchmarking workflows will be. There’s a chance that it will be super simple, and that Chapin’s prototypes will cover everything. There’s also a chance that it will be a huge project that requires a lot of our time - I’ve worked with toolks like shiftX before and they’re quite opaque.

PR clearance

• (We each reviewed a few PRs, no notable comments/context outside of the reviews)

Interchange adoption planning cleanup

• (Made another call for interchange stakeholders, added meeting to calendar with note that it’s tentative until stakeholder signup is closed)