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gamess-us: 2023R1P1 -> 2024R2P1 #537

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merged 1 commit into from
Sep 17, 2024
Merged

gamess-us: 2023R1P1 -> 2024R2P1 #537

merged 1 commit into from
Sep 17, 2024

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sheepforce
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@sheepforce sheepforce commented Sep 17, 2024

Updates GAMESS to the current version: https://www.msg.chem.iastate.edu/gamess/versions.html

EDIT: Somewhere in the refactoring of OpenMPI upstream, orterun was lost from mpi.bin. It is merely an alias to mpiexec. However, rungms wants to use orterun.

  • Patch rungms to use mpiexec instead of orterun.

@sheepforce sheepforce changed the title gamess-us: 2023R1P1 -> 2024R2P1 WiP: gamess-us: 2023R1P1 -> 2024R2P1 Sep 17, 2024
@sheepforce sheepforce changed the title WiP: gamess-us: 2023R1P1 -> 2024R2P1 gamess-us: 2023R1P1 -> 2024R2P1 Sep 17, 2024
@markuskowa
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Somewhere in the refactoring of OpenMPI upstream, orterun was lost from mpi.bin

OpenMPI-5 has switched to from the ORTE runtime env to PRRTE, thus not orterun anymore. It's a weird choice anyway to access orterun instead of mpirun/mpiexec, as these are standardized.

Otherwise, the diff looks harmless this time :)

@markuskowa markuskowa merged commit cff60c5 into master Sep 17, 2024
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@markuskowa markuskowa deleted the gamess branch September 17, 2024 15:58
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