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pyiron / pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
https://pylammpsmpi.readthedocs.io
BSD 3-Clause "New" or "Revised" License
30 stars 4 forks source link

Communication with the MPI process #35

Closed jan-janssen closed 4 years ago

jan-janssen commented 4 years ago

I just learned about the https://github.com/NCAR/mpirical package, maybe we can use it to remove our own subprocess interface for calling Lammps. Again following the idea to reuse existing code wherever possible.

srmnitc commented 4 years ago

oh this looks super interesting! I will take a look. If it works as expected we should definitely remove the subprocess call.

jan-janssen commented 4 years ago

Maybe a good way to start would be to create a conda package for mpirical - just in case you are interested.

srmnitc commented 4 years ago

From the limited documentation they have, it seems it might be a problem to keep the subprocess alive. We would need to keep it alive, of course.

jan-janssen commented 4 years ago

Ok, let's close the issue for now. We should just try to keep our eyes open to look for similar packages.