Sync meeting on EESSI test suite (2024 06 13)

EESSI test suite sync meetings

Planning

• every 2 weeks on Thursday at 14:00 CE(S)T
• next meetings:
  • Thu 27 June 14:00 CEST (excused: Sam)

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Meeting (2024-06-13)

Attending: Samuel Moors, Satish Kamath, Caspar van Leeuwen

• Next step / 0.3.0 milestone, what do we want in here?

  • For sure:
    • Request memory hook [merged]
    • ESPResSo [merged]
    • QE [merged]
    • Update docs:
      • new tag names
      • cover new tests in the docs
      • add small section on debugging if a test doesn't succeed
        • Where to find the full logs
        • How to run manually
      • Satish will go through the docs
    • Do release on PyPI
    • Apply memory limits using memory hook for all tests
      • Caspar will go through the tests and update them where needed
  • Optionally:
    • PyTorch are probably close enough to being done (PyTorch depends on if things work on other systems...)
    • LAMMPS/CP2K?
    • Other features we really 'need'?

• start fleshing out structure for "Best practices" part in test suite docs on writing tests

  • Caspar started with an mpi4py-based all-reduce. It's easy to sanity check.

• OpenFOAM test

  • Satish has a test that works, but no ReFrame test

• Merged PRs

  • ESPResSo test #144
    • Now includes P3M test
    • One caveat: this test scales very badly, and takes very long on high core counts
    • Satish is working on adding lj
  • QuantumESPRESSO #128

• Open PRs

  • Use MiB per node as unit #152
    • Caspar will review today
  • PyTorch #130
    • Sam is reviewing it
    • Caspar will sync with main
  • CP2K #133
    • Now depends on #152
    • Only need to update the memory unit in this PR
    • Ready to be reviewed
  • LAMMPS #131
    • "Check with Tilen if we can implement a sanity check that checks scientific correctness of the result" <= Does this still need to be done? => Lara wasn't present, we don't know :)
    • Will use a hook from #133, so that needs to be merged first.