Mike Henry comments

Results 559 comments of


                                            Mike Henry

Fails to build with Python 3.13

That also worked for me as well.

Catch the issue of not being able to find ptxas

Thanks for the bug report! We will need to investigate why the conda-forge package doesn't pull in the correct dependencies.

Follow-up from #699

Didn't see anything helpful here `nvidia-smi --help-query-gpu` and I didn't see an easy way to check in the docs https://docs.nvidia.com/deploy/mps/index.html

Follow-up from #699

Sure!

Conflict with NUMPY 2 because of mdtraj versions.

We will be releasing a new version of openmmtools tomorrow with numpy2 support

Conflict with NUMPY 2 because of mdtraj versions.

Release 0.24.2 fixes this issue, please update to the newer version and let me know if you have any issues! @frobnitzem -- mdtraj is used quite a bit in this...

pip seems to not be so happy with JAX

This should help: https://github.com/choderalab/pymbar/pull/503 I am not sure when we will make another release but it will be optional soon :tm:

Potential Data Inconsistency in MultiStateSampler:equilibrate

This is a good question. @ijpulidos Do you know if there is a reason we do it this way? I am trying to think of a scenario where this behavior...

Define support policy for OpenMM versions

This is a good question, OpenMM doesn't really follow semantic versioning (breaking API changes happen without MAJOR bump). I propose that we support the current release and at a best...

Retrieve a `KeyedChain` directly from neo4j

Do we need to sanitize `scoped_key`? I am not a neo4j wizard, but would the right escapes allow a user to pass in some arbitrary neo4j db quarry? I think...