Oliver Beckstein
Oliver Beckstein
`pmda` should be considered as a playground (though a useful one). For example, @mkhoshle is working on an MPI-based version (MPI seems to perform better than dask in our benchmarks...
pandas is slow, use numpy/scipy! In GridDataFormats we have the option to interpolate on a grid https://github.com/MDAnalysis/GridDataFormats/blob/be6132ac13041390a880061e4e873044b6c29573/gridData/core.py#L311 ; this is not the cleanest code but perhaps useful to initially look...
@mnmelo I added a reminder issue for you to add the missing data set to MDAnalysisData https://github.com/MDAnalysis/MDAnalysisData/issues/47
Recent PRs (EDIT: such as https://github.com/MDAnalysis/UserGuide/pull/330 ) had all CI green — are you referring to an issue that's not obvious at the PR CI level?
Our [USer Guide installation instructions](https://userguide.mdanalysis.org/stable/installation.html#conda) recommend installing mamba _inside_ the mda env ```bash conda create --name mdanalysis conda activate mdanalysis conda install -c conda-forge mamba ``` but this is **not...
I think we still need to mention "conda" because that's what people know who do not deal with the details of the python ecosystem, and it's even in the name...
This looks like a "nice to have" for me – mamba/conda, potato/potatoe. If anyone feels strongly about it, please change it. The much more pressing issue is updating installation instructions...
You can always add a zenodo archive. It's not a publication in that sense. And until there's something better to cite, people can use the zenoda, so 👍 from me.
Does the Zenodo work? Do you have a badge to add?
From [discord #users](https://discord.com/channels/807348386012987462/807712221769367622/1172207516294320250): ## Q:How to make spatial selections relative to a FIXED point? I'm trying to create a group using select_atoms and the cylayer keyword. However, reading the doc...