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Consider relaxing upper pin on openff-toolkit

Open mikemhenry opened this issue 1 year ago • 2 comments
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Right now we can't install the latest openff-toolkit (0.15.1) with openfe since we have a pin: openff-toolkit >=0.13,<0.15

Looking at the changelog https://docs.openforcefield.org/projects/toolkit/en/stable/releasehistory.html some oof the bug fixes in the 0.15.x line are useful, no relevant API breaks, and enables the use of modern QCFractal.

I propose we change the pin to >=0.13,<0.16 so we can guard against future major API breaks, but allow users to install the latest and greatest openff-toolkit

Let me know your thoughts @richardjgowers @IAlibay @hannahbaumann @dwhswenson @RiesBen

mikemhenry avatar Feb 01 '24 23:02 mikemhenry

Assuming the QA tests you're running on 8.1.1 + openff 0.15.x come back positive this looks like a good idea to me!

IAlibay avatar Feb 02 '24 12:02 IAlibay

This looks done? https://github.com/conda-forge/gufe-feedstock/pull/34/files

mattwthompson avatar Feb 13 '24 19:02 mattwthompson

Closing as completed - we should reopen this issue when we consider off tk 0.17

IAlibay avatar Oct 28 '24 12:10 IAlibay