openmm/openmmforcefields

Pin to ambertools <= 22 until we can sort out changes to GAFF2 behavior

jchodera opened this issue · 3 comments

jchodera commented

cc : #281

ijpulidos commented

We need to pin both the package in conda-forge and the test environment dependencies in this repo. Just putting it here as a reminder.

mattwthompson commented

The feedstock is already pinned, though it might be wise to also update repodata conda-forge/openmmforcefields-feedstock#11

  • 👍1
mikemhenry commented

Yes, pinned it back in June (forgot I did that)
I just did a quick test and micromamba create -n testfoofoo openmmforcefields and it pulled in openmmforcefields 0.11.2 and ambertools 22.5 so it looks like the correct stuff is getting pulled in and a repodata patch isn't needed (I know we can still do one, but it is a bit tricky so I don't think it is worth the engineering effort, but I could be convinced).