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choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules
MIT License
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Updates for new OpenMM namespace #303

Closed jaimergp closed 3 years ago

jaimergp commented 3 years ago

Refer to discussion at https://github.com/choderalab/perses/pull/761#issuecomment-777321676

mikemhenry commented 3 years ago

Do we want to try and get this fixed upstream instead of trying to fix it in all of our packages?

jaimergp commented 3 years ago

That for sure, but at some point we will need this defensive approach to maintain compatibility with <=7.5 and >7.5. At least for a bit :) @jchodera Thoughts? I recall you didn't want to invest too much effort in this repo because it's almost legacy at this point, right?

mikemhenry commented 3 years ago

True, it won't be backwards compatible forever! I'm not familiar enough with the ecosystem to know if it would be too much of a burden for end users to just have the next release require >7.5 and move over to the new namespace.

jaimergp commented 3 years ago

We can also constrain the pinnings at conda-forge, so all current releases have an upper bound on <7.6.0a0

mikemhenry commented 3 years ago

We can also constrain the pinnings at conda-forge, so all current releases have an upper bound on <7.6.0a0

this + getting the backwards compatibility on the namespace fixed upstream I think will require the least amount of dev time to get things working

mikemhenry commented 3 years ago

I'll take a stab on making a PR to fix openmm upstream

mikemhenry commented 3 years ago

Tracking openmm backwards compatibility here: https://github.com/openmm/openmm/issues/3022