Closed robertodr closed 1 year ago
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Please squash
-merge if you beat me to the button. Going to :sleeping_bed:
Excellent! Is it possible to launch the full parallel version through the engine? Assuming you have it installed in your PATH it would mean just adding a string option to the launch command:
mrchem --launcher="mpirun <mpirun-options>" molecule.inp
Is it possible to customize this command from within the engine?
You can actually set up the MPI call in the Python script. I was going to add that to the docs 😅 I'll do it in the next half an hour, just need to do a quick test.
At long last...