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@RMeli RMeli commented Nov 14, 2025

Update CP2K ReFrame test in preparation for eth-cscs/alps-uenv#259.

  • Changed tolerances for SCF cycles so that the follow-up RPA calculation is more robust
    • This changes the reference runtime
  • Created a new input file addressing a change on how the maximum number of SCF steps is counted in CP2K
  • Updated CMake options according to changes in 2025.2
    • As previously discussed, it would be good if the uenv itself was aware of how to do the compilation (decoupling compilation instructions from the ReFrame test), but this is not addressed in this PR
  • Read CMake compilation command from the extras: field in reframe.yaml
  • Read version from the extras: field in reframe.yaml
  • Use xfail to mark known failures
    • Requires Reframe-HPC>=4.9

@jgphpc jgphpc mentioned this pull request Nov 14, 2025
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@RMeli RMeli marked this pull request as ready for review November 17, 2025 10:21
RMeli and others added 3 commits November 19, 2025 09:34
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
@jgphpc jgphpc marked this pull request as draft November 21, 2025 12:13
@RMeli RMeli marked this pull request as ready for review November 24, 2025 17:11
@jgphpc jgphpc marked this pull request as draft November 26, 2025 08:37
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@RMeli RMeli marked this pull request as ready for review December 4, 2025 12:35
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RMeli commented Dec 4, 2025

cscs-ci run alps-eiger-uenv;MY_UENV=cp2k/2025.1:v3

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RMeli commented Dec 4, 2025

cscs-ci run alps-daint-uenv;MY_UENV=cp2k/2025.1:v2

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Thanks @RMeli , looks good to me!
As discussed in slack, there is on test that is failing after the maintenance but doesn't have production/maintenance flag and will be fixed in a separate pr.

@ekouts ekouts merged commit b32cec4 into eth-cscs:main Dec 5, 2025
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@RMeli RMeli deleted the cp2k-2025.2 branch December 5, 2025 15:26
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3 participants