Oliver Beckstein

@pbuslaev can you 1. provide a link or any other information about the PSF format that NAMD expects; for instance, I don't think that the original XPLOR/CHARMM PSF had REMARKS...

We have not decided what to do here. Can you provide the information in https://github.com/MDAnalysis/mdanalysis/issues/5019#issuecomment-2963908556 ?

@pbuslaev without further information/examples I don't know what else to do here. I am going to close the issue but would be happy to re-open if you or anyone else...

My first question is if the dump files record timestamps, i.e., when you do `[ts.time for ts in u.trajectory]`, do you recover the actual times that reflect your exponential spacing?...

@gitsirsha a PR is a great starting point for a discussion if you've already done a good part of the work. The PR does not have to be complete for...

Thanks for your work. I'm currently quite busy, so might not be able to review in the next few days. Please be patient.

@talagayev / @marinegor can you have a look at this PR, please?

@marinegor tests pass, codecov is good, linter is happy – could you please have another look?

I created PR #5065 . It's not quite as simple as including vendored files because @marinegor rewrote the numpy code to avoid using einops. I gave it a try but...

In principle there's no problem with tests checking that the code still produces the same answers. These are _regression tests_ and they are valuable. Having additional _correctness tests_, which check...