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choderalab / clusterutils

Utilities for running parallel jobs with Torque/Moab and MPI
GNU General Public License v2.0
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Move YANK's MPI module to Clusterutils #11

Open Lnaden opened 7 years ago

Lnaden commented 7 years ago

The mpi.py module from @andrrizzi in YANK is so amazingly useful, I think we should move it to a more generalized location. After speaking to @andrrizzi, the module could even be reduced to ONLY depending on built-in Python packages and only optionally on mpi4py if present.

I actually think this module is so helpful that it should be made as a possible full standalone and published to the much broader community such as on conda-forge (would need a name change).

As a stopgap, I think moving it here would improve clusterutils as package in of itself, since right now its effectively just a "MPI script builder under certain conditions"

Thoughts?

Lnaden commented 7 years ago

I would add there does not appear to be any such utility on conda-forge right now, searching for terms "mpi" or "cluster"

andrrizzi commented 7 years ago

+1 for clusterutils!

Lnaden commented 7 years ago

The twin issue on YANK is open at choderalab/yank#781

For now the main discussion should happen on the YANK issue since that is where the module currently rests. I'll strike/remove this comment if we decide to migrate it the module here.