New release?

[dotsdl]

@jchodera, is a new release imminent? This is now the only blocker for merging updates for running OpenMM under QCEngine. Let me know if there's anything you'd like help with to expedite.

[jchodera]

The new release with openforcefield 0.7.0 support was just cut today:
https://github.com/openmm/openmmforcefields/releases/tag/0.7.4

I've created the new conda package here:
https://travis-ci.org/github/omnia-md/conda-recipes/builds/701717895
I'm just trying to work through some travis issues to get it built and pushed.

As long as you use the newly-released OpenMM 7.4.2, openmmforcefields will be able to generate SMIRNOFF parameters.

[dotsdl]

Ah cool, thank you @jchodera! I'll stand by and keep an eye out for the conda packages. I'll be able to re-kick CI on that PR to get it passed and merged.

[jchodera]

@dotsdl : Any idea what is going on here?
https://travis-ci.org/github/omnia-md/conda-recipes/jobs/701717896#L1225-L1382

[dotsdl]

Taking a look now.

[dotsdl]

See here: conda/conda-build#3915

May be related to our running an old conda in our Docker images; I see version 4.3.34 in jchodera/omnia-linux-anvil:texlive18-cuda92, for example.

Are we dependent on a specific version of conda and conda-build for any particular reason?

[jchodera]

Welp, if you're going to tug at that thread, be careful not to unravel the whole sweater.

Here's the start of our attempt to update to more recent conda-build:
omnia-md/conda-recipes#1010

We had a bit more success in the conda-recipes-cuda recently, but haven't ported that over here yet:
https://github.com/omnia-md/conda-recipes-cuda

@jaimergp, @Lnaden, and I were hoping we could migrate openmm to conda-forge and then deprecate this whole build infrastructure by migrating all packages here to conda-forge so we didn't have to rework the entire omnia package build infrastructure, but looks like we may not be able to do that. Unless there's something minor triggering this right now?

[dotsdl]

Welp, if you're going to tug at that thread, be careful not to unravel the whole sweater.

Oh no...yeah, I'll admit this approach is a bit bull-in-a-china-shop. Wasn't fully aware of the depth of the issues at play here. I will consider lighter alternatives.

[jchodera]

We've now cut a new release!
https://github.com/openmm/openmmforcefields/releases/tag/0.9.0

[jaimergp]

Building package here conda-forge/staged-recipes#13448