Gromacs ReFrame test for EESSI, with seperate library test#115

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casparvl wants to merge 44 commits intoEESSI:mainfrom

casparvl:gromacs_libtest

Commits on Nov 9, 2020

Commits on Nov 26, 2020

Made the config do something on both our systems...
Caspar van Leeuwen
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Changed config to submit to short queue for faster testing. Added sanity check to mpi job
Caspar van Leeuwen
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Make the test system-independent
Caspar van Leeuwen
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Make it system independent
Caspar van Leeuwen
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Commits on Dec 3, 2020

Use a flexible num_tasks_per_node by defining it in config/system_properties.py
Caspar van Leeuwen
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remove pychaches
Caspar van Leeuwen
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Removed logfile
Caspar van Leeuwen
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Some cleanup
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Use flexible task count
Caspar van Leeuwen
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Commits on Dec 17, 2020

Trying to develop a GROMACS test that runs with the EESSI container. For now, first trying to see if we can do a directory listing. Once that works, I can easily replace with the actual gromacs call.
Caspar van Leeuwen
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Commits on Jan 25, 2021

Commits on Jan 26, 2021

made it work with our ancient tmod...
Caspar van Leeuwen
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Could only get the MPI in the container to work with pmix, since PMI2 requires the OpenMPI to be compiled with - the same - pmi2
Caspar van Leeuwen
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Added sanity check for gromacs
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Wrote down some todo, so that I don't forget...
Caspar van Leeuwen
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Commits on Feb 2, 2021

Gromacs test works now, but requires setup of an alien cache to run multiple EESSI containers...
Caspar van Leeuwen
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Put script for shared alien cache under version control...
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made test parameterized. Todo: create seperate container and native tests
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Added tags
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Commits on Feb 3, 2021

Made specific class for container test. Todo: do the same for CVMFS native test
Caspar van Leeuwen
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Commits on Feb 4, 2021

deleted non-needed files for GROMACS
Caspar van Leeuwen
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Somehow I failed to get the right version of the GROMACS test in this branch... well, here it is...
Caspar van Leeuwen
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For now, tag this as a CPU only test. For GPU, probably only the module name would be different
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Tag must be a set
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Commits on Feb 5, 2021

Changed tag to singlenode, so we can destinguish between single node and single core later on
casparvl
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Commits on Mar 26, 2021

Commits on May 4, 2021

Updated gromacs check to use parameter instead of parameterized_test
Caspar van Leeuwen
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Commits on Jun 9, 2021

Added Gromacs PRACE testcase A in library test format, including 'system-specific' implementation for EESSI
Caspar van Leeuwen
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Set correct number of tasks for GPU runs, to one per GPU. Set correct number of threads for GPU runs, to num_cpu_cores/num_gpus, and set OMP_NUM_THREADS for this case
Caspar van Leeuwen
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Moved setting OMP_NUM_THREADS to library test. Disable running CPU based tests on GPU nodes. Removed python caches and src directory from the EESSI based test (src is now provided with the library …
Caspar van Leeuwen
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Set valid systems based on what is returned by find_modules. Otherwise, tests get duplicated
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Added more clear description of how the test decides to run CPU/GPU tests
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Added more clear description of how num_tasks, num_tasks_per_node and cpus_per_task are set.
Caspar van Leeuwen
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Commits on Jun 10, 2021

Merge branch 'EESSI:main' into gromacs_libtest
casparvl
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Removed dummy file
Caspar van Leeuwen
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Merge branch 'gromacs_libtest' of github.com:casparvl/software-layer into gromacs_libtest
Caspar van Leeuwen
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Add an example settings.py that works with the gromacs.py test in this PR
Caspar van Leeuwen
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Commits on Jun 14, 2021

Changed various things in response to @jjotero's review. 1. Created seperate hooks and utility functions for EESSI so that I can reuse them in other tests. Make the test much clearner. 2. Change sc…
Caspar van Leeuwen
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Clarified comment on commented ReFrame version requirement
Caspar van Leeuwen
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Clarified error message
Caspar van Leeuwen
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