2023-12-20 Thompson/Wagner Check-in meeting notes

General updates

• JW –

  • Thanks for ping-ponging PRs with JM and handling user support.

  • You may get looped into one or more shared-project-planning meetings with OpenFE in Jan. We’re considering some mutually-beneficial proposals that would build off both ecosystems, but will likely require expertise/development/maintenance from both orgs. Will conduct first review with lead team and will loop you in when appropriate.

  • Zhiyi Wu attended this morning’s newcastle/bespoke meeting to talk about his bespokefit issue and other topics. DC+JH are handling next steps. Heard about some potential plans with JH and DC for a next-gen bespokefit, using FB-less direct optimization (likely smee) and high temp MD to add single points to training/benchmarking data. Not sure who’s driving, not sure that’s been decided at all.

• MT – Cancel meeting Friday? It’s a justworks holiday

  • JW – Thanks for the heads up. Cancelled.

  • MT – Could I get Jan 16 off?

    • JW – Yup!

  •  

Trello

• Re: https://github.com/openforcefield/openff-units/pull/77 - Goal is to have quantity inherit from pydantic instead of pint. Some possible implications about niche things like isinstance checks. Big change is that openff-models may become obsolete (was only meant as compatibility layer between pint and pydantic, but the new quantity class appears to be much more compatible). So deployment plan would be that quantity class is backwards compatible with its own API and with openff-models. So moving forward, if you want to make models that are constructed of quantities, you might not need the models package at all.

  • JW – If there’s a chance this will break old imports, please inform ASAP discovery (Horton+Jenke) and OpenFE (code search results)

• MT – Also, I’m working with JM on improving type annotations+docstrings in OFFTK docstrings. So if there’s both a type annotation implicit in the function definition/arguments, and ALSO a type listed in the docstring, we remove the latter.

  • JW – Sounds great, I agree with this change.

  • MT – The diff is becoming big, I’d love a set of eyes to make sure that this doesn’t unintentionally affect behavior, since it should only affect docs.

  • JW – Sounds good, I’m happy to review for unintentional API/behavior changes.

  • MT – Will aim to do this in early Jan, expecting several smaller PRs.

  • JW – Sounds good, JM and I can both review.