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Add GAFF test (and GAFF skips) to CI #847
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2af0bbe
see if this is enough to test the removal of gaff
mikemhenry 8d4f0b2
see if now we get the right error message
mikemhenry 2d051fc
rerun ci
mikemhenry 7d9b671
rerun ci
mikemhenry ae5c6cd
Merge branch 'main' into DNM/test-openmmff
mikemhenry 628bda4
see what happens if we the solver do its thing
mikemhenry 16ed082
add omff version to matrix
mikemhenry 9dc5d56
Added note about how to use gaff
mikemhenry c59e146
depending on the ommff version, we make sure the test does what we ex…
mikemhenry 9387b98
add an osx arm test since we should be able to do that now
mikemhenry 6e2bc69
see if we can install missing stubs
mikemhenry cb27210
add missing stubs directly
mikemhenry ac06015
we return a sampler and not a system for the rfe
mikemhenry 434b454
Apply suggestions from code review
mikemhenry badb102
added link to give some context
mikemhenry 49a9589
testing on python 3.12 now
mikemhenry 06c0db8
unpin numpy
mikemhenry 2ad523f
no openeye toolkits for 3.12
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Are we definitely dropping 3.9 now? What's stopping us from going 3.12? (I thought it was AmberTools but that might not be the case with these changes?)
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If we are are following https://scientific-python.org/specs/spec-0000/ then we are good to drop it.
That's a good question about 3.12, I'll open a PR and test if we can solve a 3.12 env.
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testing here #850
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looks like pymbar 3.x needs a py 3.12 build https://github.com/OpenFreeEnergy/openfe/actions/runs/9033924083/job/24825299591?pr=850
I can do this, but given #833 and choderalab/pymbar#419 (comment) I think we can move to pymbar 4 soon, thoughts?
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Let's aim to get pymbar support done before the next release and temporarily shorten our support range.
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Ah wait so it did work out in the end?