Conda-Forge package pins too aggressive

mikemhenry commented 5 months ago

Currently, we pin openff-toolkit >=0.13,<0.14 in our conda-forge feedstock for the gufe package

https://github.com/conda-forge/gufe-feedstock/blob/main/recipe/meta.yaml#L28

This is too restrictive and prevents pulling in the 0.14.x openff-toolkit series into an environment with gufe.

The pin was preemptive to prevent issues with API changes, but we have found that gufe 0.9.x works with openff-toolkit 0.14.x

We make a repo data patch to fix the gufe 0.9.x line and will do a rebuild of the gufe 0.10.x series to further relax the pin to openff-toolkit <0.16

mikemhenry commented 5 months ago

This is what the repo data patch looks like https://github.com/conda-forge/conda-forge-repodata-patches-feedstock/pull/648

================================================================================
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linux-armv7l
================================================================================
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win-32
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================================================================================
osx-arm64
================================================================================
================================================================================
linux-ppc64le
================================================================================
================================================================================
linux-aarch64
================================================================================
================================================================================
noarch
noarch::gufe-0.9.5-pyhd8ed1ab_0.conda
noarch::gufe-0.9.5-pyhd8ed1ab_1.conda
noarch::gufe-0.9.5-pyhd8ed1ab_2.conda
noarch::gufe-0.9.1-pyhd8ed1ab_0.conda
noarch::gufe-0.9.4-pyhd8ed1ab_0.conda
noarch::gufe-0.9.2-pyhd8ed1ab_0.conda
noarch::gufe-0.9.3-pyhd8ed1ab_0.conda
-    "openff-toolkit >=0.13,<0.14",
+    "openff-toolkit <0.15",
================================================================================
================================================================================
win-64
================================================================================
================================================================================
osx-64
================================================================================
================================================================================
linux-64

mikemhenry commented 5 months ago

@richardjgowers @dwhswenson @IAlibay @hannahbaumann thoughts on dropping the >=0.13 bound as well? On one had that helps to make sure we don't pull in something ancient, but without knowing the actual min version we support, I was thinking it might be better to let users use an old openff-toolkit version if needed?

mikemhenry commented 5 months ago

I did the same for https://github.com/conda-forge/gufe-feedstock/pull/34 but please let me know if we want to keep some minimum version floor around for the openff-toolkit.

dwhswenson commented 5 months ago

thoughts on dropping the >=0.13 bound as well?

Looks like was because of a bugfix in toolkit 0.13 we might not want to ignore: https://github.com/OpenFreeEnergy/gufe/commit/6fc5d8528bcc4871b042cc370cd44c8c1ea85ba5. Connected to https://github.com/OpenFreeEnergy/openfe/issues/278, I believe.

IAlibay commented 5 months ago

I agree with @dwhswenson - having the minimum in place is good / necessary.

mikemhenry commented 5 months ago

I've updated both PRs to add the lower bound and they are ready for review!

mikemhenry commented 4 months ago

Both are merged in! @dotsdl You should now be able to build an env using newer versions of openfe, gufe, and the openff-toolkit :tada:

OpenFreeEnergy / gufe

Conda-Forge package pins too aggressive #280