2024-08-07 MT/IA/MH Pydantic v2/OpenFE

Status

MT

• v2-only branches in models and Interchange packages are sorta “development done”

• These changes will come in versions

  • openff-models 0.2.0

  • openff-interchange 0.4.0

  • (toolkit does not hook into pydantic directly)

• OpenFF tests looking good:

• Upcoming changes in Interchange 0.4.x: https://docs.openforcefield.org/projects/interchange/en/stable/v0.4-changes.html

• All release Interchange builds should be constrained to current models 0.1.x line which is v2/v1 compatible

• These changes are all about using the v2 API, so I think (?) by definition v1 will not be allowed at install/packaging time

Timelines

MT

• openff-models 0.2.0 (v2 API only) will come out sometime

  • this should NOT be pulled down in any openff environments - could use support in double-checking that this would be true

• Interchange 0.4.x beta1 will be made at unclear date

• 2+ week of “no critical bugs” before Interchange 0.4.x Rc1 for for 2+ weeks

• 2+ weeks more testing before full Interchange 0.4.0 release

• After Interchange 0.4.0 release, 0.3.x line will move to “critical bugfixes” only for 4 months and all development will be in 0.4.x

Next?

• Downstream users of OpenFF infrastructure shouldn’t be affected if the right pins are made (might need to patch old builds!)

  • openff-models ~=0.1.2

  • openff-interchange ~=0.3.29

• Downstream develoeprs could test the upcoming changes by installing against the two branches linked above

  • No migration guide (how useful would this be?) but the diff of the tests in models PR #42 is the gist of the Pydantic-facing changes

• (MT) Currently unaware of any major changes that OpenFE would need associated with these changes

  • Something could crop up in testing period(s)

• (MT) If there’s non-trivial coordination work to be done, let’s involve James early