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Allow the use of srun instead of mpirun for MPI execution #1119

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amjjbonvin opened this issue Oct 29, 2024 · 0 comments
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Allow the use of srun instead of mpirun for MPI execution #1119

amjjbonvin opened this issue Oct 29, 2024 · 0 comments
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enhancement Enhancing an existing feature of adding a new one

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Desired feature/enhancement

The current version of haddock3 requires mpirun to be present on the system to run in MPI mode.
As seen on e.g. the Lumi HPC system, mpirun can be replaced by srun if slurm is installed on the system.

libmpi.py should allow for both modes and try to use srun in case mpirun is not found.

Motivation

This will avoid having to manually edit libmpi for installation on some HPC systems.
@amjjbonvin amjjbonvin added the enhancement Enhancing an existing feature of adding a new one label Oct 29, 2024
@amjjbonvin amjjbonvin self-assigned this Oct 29, 2024
amjjbonvin added a commit that referenced this issue Oct 31, 2024
@amjjbonvin
Addresses issue #1119
e5f32e9
@amjjbonvin amjjbonvin mentioned this issue Oct 31, 2024
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amjjbonvin added a commit that referenced this issue Nov 1, 2024
@amjjbonvin
Merge pull request #1127 from haddocking/mpi
38e990f 
Solves issue #1119 related to MPI execution with mpirun or run
@github-project-automation github-project-automation bot moved this from To do to Done in Enhancements Nov 1, 2024
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enhancement Enhancing an existing feature of adding a new one
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