Lester Hedges comments

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                                            Lester Hedges

Coupling groups in Gromacs

Thanks for this. Do you know if there's a definitive guide for how to best define temperature coupling groups? When writing the GROMACS config we went with a single group...

Fix offset when injecting position restraints into GROMACS top file

Thanks for confirming. I'm just trying to devise a test to cover all possible locations for the position restraint file, e.g. when the restraint applies to one, more than one,...

Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib

Sorry, in case it wasn't obvious from the output, the above is on `linux-64`. I've not confirmed if the problem is also present on other platforms.

Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib

This also affects Python 3.10. (I must have used the wrong variant when testing earlier.) Python 3.11 is fine.

Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib

Thanks for the quick reply. This is what I see locally: ```python $ mamba create -n test -c conda-forge alchemlyb python=3.9 $ mamba activate test $ mamba list | egrep...

Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib

Okay, I _can_ get it to work when pinning to `pymbar=4.0.2`, i.e.: ```python $ mamba create -n test -c conda-forge alchemlyb pymbar=4.0.2 python=3.10 $ mamba activate test $ mamba list...

Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib

Oh, and the reason why I could seemingly import `AutoMBAR` was because the exception is triggered _after_ the `jaxlib` check by `pymbar`. In a working environment I get: ```python Python...

Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib

> Perhaps dependencies are resolved differently in our systems? Presumably so, but I've tried in a clean Miniforge install with the same channel URLs. (We also use a clean Miniforge...

Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib

Thanks for the insight, @mattwthompson. Much appreciated.

External monitors connected via TB4 dock not detected on boot / resume

@ok-nick: Thanks, I've now fixed the forum link.