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conda-forge / ambertools-feedstock

A conda-smithy repository for ambertools.
BSD 3-Clause "New" or "Revised" License
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Ambertools 22 on Python 3.11 #134

Open mikemhenry opened 4 months ago

mikemhenry commented 4 months ago

Ambertools 23 had a behavior change https://github.com/openmm/openmmforcefields/issues/281 from ambertools 22 that is causing some issues downstream. If we had an ambertools 22 build for python 3.11 (osx-arm arch would be nice as well) then we could keep using ambertools 22 when python 3.10 drops out of NEP.

I am creating this issue to track problems that arise when trying to make a ambertools 22 build for python 3.11. We did try an python 3.11 build for ambertools 22 here https://github.com/conda-forge/ambertools-feedstock/pull/111 but decided to just add a python 3.11 build for ambertools 23.

mattwthompson commented 4 months ago

We should patch the repodata, yeah?

mikemhenry commented 3 months ago

sorry @mattwthompson I had this tab open to remind me to do that but now I can't remember what needs to be patched, I belive I updated the openmmforcefield package to not pull in ambertools23, is that the package you think needs patching? Or does Ambertools need a patch?

mattwthompson commented 3 months ago

I don't remember, but from this comment: https://github.com/openforcefield/alchemiscale/pull/252#issuecomment-1977557064

I believe we want all existing openmmforcefields builds to have ambertools <23 added in.

Since that concern cannot be addressed by changes here, I've opened an issue over there: https://github.com/conda-forge/openmmforcefields-feedstock/issues/14

I think the main issue (that there are no AmberTools 22 + Python 3.11 builds) is unresolved so we should keep this open