Mike Henry
Mike Henry
We are working on improving our maintenance of this package. It is tricky to get a docker or singularity image built that works since (typically) the cuda version on the...
@mmagithub sorry I haven't had a chance to get to this yet, but try this and let me know what issues you have: ``` # Start with CUDA base image...
Hmmm, we might be missing a dep then in our package! Does this work (I'm just adding the `mpi4py` to the install line)? ``` # Start with CUDA base image...
@mmagithub no worries! I feel your frustration! I suspect that the errors you were getting had a lot to do with using the defunct `omnia` channel. Do things work without...
fixes https://github.com/choderalab/yank/issues/1260
@jchodera it looks like the CI for Yank has been broken for a very long time, do you know what could be causing these schema errors? It looks like the...
Thanks! It looks like it is pinned to 1.1, but the PR makes it sound like it was updated to 1.2 ` - cerberus ==1.1 # yank uses buggy cerberus...
@jchodera you might want to start using this PR to base your yank updates on since it takes care of the namespace changes in openmm
That is a good idea, if you have time (and I saw that you started this) try and tag any PRs or issues into this milestone https://github.com/choderalab/yank/milestone/11 It would be...
Resolves #1288