Closed jmichel80 closed 1 month ago
pinning pymbar to 4.0.2 solves the issue
Good stuff. I'll see if there's a report at their GitHub page when I'm back.
Reminds me of [this] (https://github.com/OpenBioSim/biosimspace/issues/207), where the solution was to also use pymbar
4.0.2. (They messed up a build a while back which causes an incorrect jaxlib to be pulled in, which has never been fixed properly.)
What worked for me, in case it's helpful in future (also working from a fresh BSS install, with python 3.12.3):
I think this is because jax 0.4.26 dropped support for CUDA 11 (https://github.com/google/jax/issues/18032#issuecomment-2035835962). Avoiding upgrading CUDA, this error was fixed by by downgrading jax (mamba install "jax<0.4.26"
). I then got an error from the XLA compiler: XlaRuntimeError: INTERNAL: XLA requires ptxas version 11.8 or higher
which was fixed by installing cuda-nvcc
with mamba install -c nvidia "cuda-nvcc=11.8"
- pymbar 4.0.3
then works for me. I noticed William logged a ptaxs pymbar issue last year, which is still open : https://github.com/choderalab/pymbar/issues/498 .
It will be nice when alchemlyb
makes jax
optional (I think pymbar
have split things out now). It really makes no sense for this to bork our install when the jax
stuff isn't even needed.
Closing as this doesn't appear to be causing issues at present. I believe the problem hasn't fundamentally been resolved, but hopefully we are now working with versions of alchemlyb
and pymbar
that don't trigger the environment resolution issues. At least we have this documented and can re-open if it does raise its head again in future.
Describe the bug It is currently not possible to use BSS.FreeEnergy.Relative.analyse() after a fresh install of biosimspace.
To Reproduce Issue created by installing somd2 from scratch following the instructions here https://github.com/OpenBioSim/somd2/blob/main/README.md
Then attempting to run an MBAR analysis on a somd2 output folder will give the following:
Here are the versions of the dependencies that may have triggered this error
and the version of jaxlib installed
(please complete the following information): Issue tested on Linux Ubuntu 22.04 LTS, with python 3.12, 3.11 and 3.10