Rocco Meli
Rocco Meli
Added GNINA 1.1 to Spack: https://github.com/spack/spack/pull/41762. `[email protected]+cudnn` builds fine, `[email protected]+cudnn+gninavis` has issues because RDKit errors out.
If your HPC systems supports Spack, you might give https://github.com/gnina/gnina/pull/184 a try. ```bash spack install gnina ``` _might_ work (it does work for me, on multiple systems I have access...
> In the future, should I change all the files I touch to be PEP-8 compliant, but not Black? Or do I only make the new code that I contribute...
Cycling the PR to restart Codecov action.
@HeetVekariya CI is still showing errors with `analysis/align.py`, could you please look into it? I'd also ask to change the "Fixes https://github.com/MDAnalysis/mdanalysis/issues/3925" into something else like "Partially address #3925", otherwise...
@HeetVekariya I'm referring to the errors in the [doctest CI](https://github.com/MDAnalysis/mdanalysis/actions/runs/7256772112/job/19803094454?pr=4373).
Thanks for looking into it. I'm not very well versed in doctests for MDAnalysis, I'll need a bit of time to understand why your setup is different from what we...
Sorry, I completely missed this. =/ I'm cycling the PR so we can have access to the logs.
Great to see things are moving @marinegor! I'll have a proper look at this PR when back from holidays, but I just wanted to point out that GitHub is not...
@marinegor I noticed going through some of the comments that there are some "resolved conversations" that do not have "outdated" code. Please make sure you push the relevant changes before...