Gromacs EESSI on top of CSCS GROMACS library test#156

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casparvl wants to merge 18 commits intoEESSI:mainfrom

casparvl:gromacs_cscs

Commits on Nov 9, 2020

Commits on Mar 29, 2021

Merge remote-tracking branch 'upstream/main'
Caspar van Leeuwen
committed

Commits on Dec 1, 2021

Merge branch 'EESSI:main' into master
casparvl
authored

Commits on Dec 8, 2021

Added updated hooks, utils and settings
Caspar van Leeuwen
committed
Added GROMACS check written on top of CSCS GROMACS libtest
Caspar van Leeuwen
committed
Removed unneeded files
Caspar van Leeuwen
committed
Added tags. Still do: tags that represent computation footprint. Difficult, because it depends on what is in the cscs_checks...
Caspar van Leeuwen
committed

Commits on Dec 15, 2021

More clear skip messages. Added config for magic castle cluster
Caspar van Leeuwen
committed
Would like to use remote CPU detection, but its not working right now. So still specify by hand...
Caspar van Leeuwen
committed
Probably not the most elegant, but for now: just rais error and quit completely if num_cpus is not available from the config and is not autodetected
Caspar van Leeuwen
committed

Commits on Jan 6, 2022

update setttings files, remove system specific files
Caspar van Leeuwen
committed
Remove settings file, since we already have the magic castle settings file as example
Caspar van Leeuwen
committed
Now that ReFrame supports describing processor topology in the config file, this is no longer needed
Caspar van Leeuwen
committed
removed MPI hello world test, it was just there because I wanted to run something very basic since I had trouble with the GROMACS test
Caspar van Leeuwen
committed

Commits on Sep 8, 2022

Merge branch 'EESSI:main' into gromacs_cscs
casparvl
authored

Commits on Nov 23, 2022

Split the auto-assign hook into two separate ones. For GROMACS test on a GPU node, but with nb_impl on CPU, you still want to launch with one process per CPU core
Caspar van Leeuwen
committed
Add an example config file for a system with GPUs
Caspar van Leeuwen
committed