{chem}[foss/2023a] CP2K v2024.1

[pavelToman]

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#297

requires:

• {lib}[foss/2023a] SIRIUS v7.5.2, Umpire v2024.02.1, COSTA v2.2.2, ... #20989

edit (by @boegel): see also:

• enhance CUDA support in CP2K easyblock (WIP) easybuild-easyblocks#2349
• update CP2K easyblock for compatibility with CP2K v2023.1 release (GCC only) + fix GPU support easybuild-easyblocks#2918

[pavelToman]

@boegelbot please test @ generoso

[boegelbot]

@pavelToman: Request for testing this PR well received on login1

PR test command 'EB_PR=20798 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20798 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13718

Test results coming soon (I hope)...

- notification for comment with ID 2161265484 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

[pavelToman]

Can be installed only with runtest = False
For test running the easyblock needs to be updated:
WIP of easyblock update:

• update CP2K easyblock to use do_regtest.py script for recent versions (WIP) easybuild-easyblocks#2984

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
cns1 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/594e8abce3b21714f72c63450a868f21 for a full test report.

[pavelToman]

@boegelbot please test @ jsc-zen3

[boegelbot]

@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=20798 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20798 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 4364

Test results coming soon (I hope)...

- notification for comment with ID 2162248010 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/e869f37c9c5d11f203798c7f5d48bbde for a full test report.

[boegel]

We shouldn't disable the test step like this:

Suggested change

runtest = False

[pavelToman]

Tests are failing - log:
https://github.com/vscentrum/vsc-software-stack/blob/wip/297_CP2K/test_error_1.txt