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conda-forge / openff-toolkit-feedstock

A conda-smithy repository for openff-toolkit.
BSD 3-Clause "New" or "Revised" License
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Constrain to AT22 or newer #48

Closed j-wags closed 1 year ago

j-wags commented 1 year ago 
          Can we a least constrain to 22 or newer? 20 allows ParmEd 4 to be brought in, which breaks examples

_Originally posted by @mattwthompson in https://github.com/conda-forge/openff-toolkit-feedstock/pull/46#discussion_r1178253378_

jaimergp commented 1 year ago

Consider using conda-forge-repodata-paches-feedstock to amend the repodata (mostly version pins in your deps) in existing packages.

j-wags commented 1 year ago

Woooooaaaah. That's really nifty - Thanks for pointing it out @jaimergp. Is there a preference from the c-f side between us making new builds to add pins vs. modifying them in existing pacakges? I'd think that modifying an already-released package should only be done in emergencies.

mattwthompson commented 1 year ago

IIUC patching is strictly the better option in terms of the infrastructure but it requires somebody to review & merge it

jaimergp commented 1 year ago

The problem is that you are leaving older versions "exposed" to too optimistic version constraints, so the solver might go and choose that solution. If you see that you are getting really old ambertools / openff versions when you do a simple conda install openff, that might be the explanation.

mattwthompson commented 1 year ago

Done 66316ae; can patch the existing repodata if this is reported by users