Oliver Beckstein

CI said https://github.com/Becksteinlab/GromacsWrapper/actions/runs/11219933484/job/31186993473#step:7:300 ``` /home/runner/micromamba/envs/gromacs_wrapper/lib/python3.11/site-packages/coverage/control.py:894: CoverageWarning: No data was collected. (no-data-collected) self._warn("No data was collected.", slug="no-data-collected") ```

The solution was to use an editable install `pip install -e .` because `pytest --cov=gromacs` would always see the "./gromacs" directory and not the installed "gromacs" module.

The clean solution is to properly use [entrypoints](https://packaging.python.org/en/latest/specifications/entry-points/), which would require refactoring the scripts into a `gromacs.scripts` module with `main()` functions. However, the scripts are likely not used much and...

Also note that these scripts *never had tests* so one has to consider them broken...

I can't remember if your use case (only `gmx_mpi`) came up before. But I am a bit surprised that `tools.Grompp` was not defined. It should have been the equivalent of...

I am glad that you managed to get it working. Do you have a suggestion how we could improve either the code or the documentation? If you want to update...

I doubt that I myself will have time to do much on this issue in the near future. If you want to contribute code then please do and open a...

Good idea (although RMSF (and anything that computes higher order moments) can be made to work with split-apply-combine, see [PMDA RMSF](https://www.mdanalysis.org/pmda/api/rmsf.html) and Nik's report referenced therein).

For https://github.com/Becksteinlab/yiip_analysis I also had the problem that releases on Oct 14 failed to archive in Zenodo. When I lookedat the Zenodo webhook for these release/publish events I saw ```...

When we implemented it we went with what the PDB standard said for multi frame files (i.e. NMR), which means [MODEL](http://www.wwpdb.org/documentation/file-format-content/format33/sect9.html#MODEL) records.. By the way, I am pretty sure that...