Oliver Beckstein

What is the specific problem that you're facing? Is it about seeing the same message twice or filtering messages? I agree that it's not super-elegant to have both warnings and...

FYI: For another project I got convinced to switch to [loguru](https://loguru.readthedocs.io/en/stable/overview.html) to replace logging.

Yes, make sense. I think when I wrote this a log time ago I was only slowly learning how to do class inheritance and using `super()` and friends was still...

There's no real code in this PR yet so I am going to close. If you want to take it up again, please feel free to re-open.

Can we rewrite the MDPOW code to edit the MDP file when using octanol? Arguably the cleaner approach is to not include `-DFLEXIBLE` and remove it from the template file...

Actually, tmpdir is kind of deprecated, use [`tmp_path`](https://docs.pytest.org/en/7.1.x/reference/reference.html#tmp-path)

Yes, we should have some defaults and the Goct ones are as good as any (at least they work for octanol). I would just call them "non-water solvent" defaults and...

I think the scripts don't need to read the temperature because they use `water.fep` and `oct.fep` files, which store all simulation data, including temperature. However, there's no way to _set...

closing and opening to cycle CI

cyle CI (after re-enabling)