Update CP2K easyblock for v2024 and v2025 by pavelToman · Pull Request #3892 · easybuilders/easybuild-easyblocks

pavelToman · 2025-08-19T11:17:26Z

resolves vscentrum/vsc-software-stack#297
This update to cp2k easyblock should merge other PRs:

pavelToman · 2025-08-19T13:20:23Z

@boegelbot please test @ jsc-zen3 EB_ARGS="CP2K-2023.1-foss-2023a.eb"

boegelbot · 2025-08-19T13:33:10Z

@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=3892 EB_ARGS="CP2K-2023.1-foss-2023a.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3892 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7716

Test results coming soon (I hope)...

Details

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boegelbot · 2025-08-19T17:30:16Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS CP2K-2023.1-foss-2023a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/67d022eb1afdf8179fddf8e0628e5bf1 for a full test report.

pavelToman · 2025-08-20T07:31:16Z

@boegelbot please test @ jsc-zen3 EB_ARGS="CP2K-2023.1-foss-2023a.eb"

boegelbot · 2025-08-20T07:33:11Z

@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=3892 EB_ARGS="CP2K-2023.1-foss-2023a.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3892 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7729

Test results coming soon (I hope)...

Details

- notification for comment with ID 3204579144 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 · 2025-08-20T11:27:20Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS CP2K-2023.1-foss-2023a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/ac61de12853c3064bcdf61c039be3767 for a full test report.

pavelToman · 2025-08-22T08:55:32Z

@boegelbot please test @ jsc-zen3 EB_ARGS="CP2K-2023.1-foss-2023a.eb"

boegelbot · 2025-08-22T09:13:10Z

@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=3892 EB_ARGS="CP2K-2023.1-foss-2023a.eb" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3892 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7743

Test results coming soon (I hope)...

Details

- notification for comment with ID 3213612933 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 · 2025-08-24T21:51:23Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS CP2K-2023.1-foss-2023a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c3.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/bbbac28483e89c081d3627666227f165 for a full test report.

pavelToman · 2025-09-01T09:10:56Z

@boegelbot please test @ jsc-zen3 EB_ARGS="CP2K-2023.1-foss-2023a.eb"
CORE_CNT=16

boegelbot · 2025-09-01T09:13:09Z

@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=3892 EB_ARGS="CP2K-2023.1-foss-2023a.eb" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3892 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7801

Test results coming soon (I hope)...

Details

- notification for comment with ID 3241542079 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 · 2025-09-01T17:57:12Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS CP2K-2023.1-foss-2023a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/82690b57236b515e7790b2abeb08cfab for a full test report.

pavelToman · 2025-09-05T09:50:17Z

@boegelbot please test @ jsc-zen3
EB_ARGS="CP2K-2023.1-foss-2023a.eb"
CORE_CNT=16

boegelbot · 2025-09-05T09:53:09Z

@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=3892 EB_ARGS="CP2K-2023.1-foss-2023a.eb" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3892 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7864

Test results coming soon (I hope)...

Details

- notification for comment with ID 3257755936 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 · 2025-09-07T04:02:36Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS CP2K-2023.1-foss-2023a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c3.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/82ccd88a45faeb227187e60f0cc9c2b0 for a full test report.

backelj · 2026-01-20T13:16:25Z

Just wondering: is there a reason why this PR is not being merged?

pavelToman · 2026-01-20T13:42:25Z

Just wondering: is there a reason why this PR is not being merged?

It should work ok, but there are other more important PRs to look at, I think.

boegel · 2026-01-28T08:08:35Z

Just wondering: is there a reason why this PR is not being merged?

Lack of time to take a thorough look at it, I want to make sure we're not accidentally introducing regressions here, but it should be fine.

I hope to get around to getting this reviewed & merged soon...

boegel · 2026-03-09T07:44:39Z

@pavelToman Correct me if I'm wrong, but it seems like this is superseded by another PR:

Update CP2K easyblock for CUDA version #3983

If that's correct, then we should close this PR?

pavelToman · 2026-03-09T08:24:54Z

@pavelToman Correct me if I'm wrong, but it seems like this is superseded by another PR:
* [Update CP2K easyblock for CUDA version #3983](https://github.com/easybuilders/easybuild-easyblocks/pull/3983)
If that's correct, then we should close this PR?

yes, #3983 is same as this one, but with updates for CUDA version.

boegel · 2026-03-09T14:17:28Z

@pavelToman Correct me if I'm wrong, but it seems like this is superseded by another PR:
* [Update CP2K easyblock for CUDA version #3983](https://github.com/easybuilders/easybuild-easyblocks/pull/3983)
If that's correct, then we should close this PR?
yes, #3983 is same as this one, but with updates for CUDA version.

In that case, let's close this PR to avoid confusion, and proceed in:

Update CP2K easyblock for CUDA version #3983

Update cp2k.py

e5d5737

pavelToman mentioned this pull request Aug 19, 2025

Update CP2K easyblock for v2024 and v2025 #3888

Closed

pavelToman marked this pull request as draft August 19, 2025 11:19

boegelbot mentioned this pull request Aug 19, 2025

{chem,lib,math}[GCC/13.3.0, foss/2024a] CP2K v2024.3, Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k easybuilders/easybuild-easyconfigs#21720

Open

boegelbot mentioned this pull request Aug 19, 2025

{lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, ... easybuilders/easybuild-easyconfigs#23696

Open

pavelToman added 3 commits August 20, 2025 09:28

Update cp2k.py

602f185

Update cp2k.py

f82d4fa

Update cp2k.py

0992a7e

pavelToman changed the title ~~Alternative version of CP2K block to debug v2024~~ Update CP2K easyblock for v2024 and v2025 - version #2 Aug 20, 2025

pavelToman marked this pull request as ready for review August 20, 2025 07:31

pavelToman mentioned this pull request Aug 20, 2025

Update test step of CP2K easyblock for v2024 + add custom easyconfig parameters to control CP2K test suite parameters #3862

Closed

This was referenced Aug 20, 2025

Adapt cp2k regtest argument #3623

Open

update custom easyblock for CP2K >= v2024 #3433

Open

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

Draft

CP2K vscentrum/vsc-software-stack#297

Open

boegel requested changes Aug 20, 2025

View reviewed changes

Comment thread easybuild/easyblocks/c/cp2k.py Outdated

Comment thread easybuild/easyblocks/c/cp2k.py Outdated

Comment thread easybuild/easyblocks/c/cp2k.py Outdated

pavelToman added 2 commits August 22, 2025 10:51

Update cp2k.py

2c44ca5

Update cp2k.py

6a97de1

boegel added the update label Aug 27, 2025

boegel added this to the 5.x milestone Aug 27, 2025

Update cp2k.py

f5171bc

Update cp2k.py

db30698

Update cp2k.py

4fc9eac

pavelToman mentioned this pull request Sep 5, 2025

update CP2K-2023.1-foss-2023a to be compatible with new easyblock + fix omp_num_threads easybuilders/easybuild-easyconfigs#23804

Open

pavelToman mentioned this pull request Sep 9, 2025

{chem}[foss/2023a] CP2K v2024.3 easybuilders/easybuild-easyconfigs#23824

Open

boegel self-assigned this Oct 13, 2025

boegel changed the title ~~Update CP2K easyblock for v2024 and v2025 - version #2~~ Update CP2K easyblock for v2024 and v2025 Oct 13, 2025

boegel mentioned this pull request Oct 21, 2025

{chem,lib}[foss/2023b] CP2K v2023.1 easybuilders/easybuild-easyconfigs#21974

Merged

pavelToman mentioned this pull request Nov 4, 2025

Update CP2K easyblock for CUDA version #3983

Open

Merge branch 'easybuilders:develop' into patch-8

94f3e48

boegel modified the milestones: 5.x, next release (5.2.1?) Jan 28, 2026

boegel modified the milestones: next release (5.2.1), release after 5.2.1 Feb 11, 2026

boegel closed this Mar 9, 2026

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