jdrusso / msm_we

History-augmented Markov analysis of weighted ensemble trajectories.
https://msm-we.readthedocs.io
MIT License
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Parallelism assumes direct `west.h5` file access #37

Open jdrusso opened 1 year ago

jdrusso commented 1 year ago

Currently, some parallelized sections of msm_we still assume they'll have direct access to the west.h5 files being analyzed.

For example, taking the discretization: in do_stratified_ray_discretization, I pass an iteration to the remote worker, and the remote worker is responsible for retrieving the data.

This was an intentional decision, to avoid having to send lots of data. However, this means we assume direct access to the west.h5 files... This prevents you from using a remote cluster for Ray work.

To me, it seems like the options are:

jdrusso commented 1 year ago

This is partially addressed in #39 which provides an explicit base path to west.h5 files. As long as the same path is available on the remote workers, everything is fine.

This is in contrast to assuming the relative path is available, which depends entirely on the working directory of your Ray workers (and probably isn't generally true)