{chem}[foss/2023a] acpype 2023.10.27 #24174

Crivella · 2025-10-09T12:24:16Z

Crivella · 2025-10-09T12:25:03Z

@boegelbot please test @ jsc-zen3

Crivella · 2025-10-09T12:25:03Z

Test report by @Crivella
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.13
See https://gist.github.com/Crivella/ff3ee5abf89608ed1bc9f58212baabca for a full test report.

boegelbot · 2025-10-09T12:30:11Z

@Crivella: 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=24174 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8242

Test results coming soon (I hope)...

- notification for comment with ID 3385629421 processed

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it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2025-10-09T12:38:07Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 2 (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/86550b2b47b558a8c73e39d2c894e904 for a full test report.

Crivella · 2025-10-09T12:52:03Z

The build seems to be failing on the OpenBabel tests, not related to this PR

EDIT: It succeeded on my Workstations so it should be investigated what is happening on the bot

https://gist.github.com/Crivella/3809c8df44c524a3e58ffe0f7819364e

Crivella · 2025-12-01T13:54:54Z

@boegelbot please test @ jsc-zen3
EB_ARGS="--installpath /tmp/$USER/pr-24174 --force-download=sources OpenBabel-3.1.1-gompi-2023a.eb"

boegelbot · 2025-12-01T14:00:10Z

@Crivella: 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=24174 EB_ARGS="--installpath /tmp/$USER/pr-24174 --force-download=sources OpenBabel-3.1.1-gompi-2023a.eb" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8976

Test results coming soon (I hope)...

- notification for comment with ID 3596682487 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 · 2025-12-01T14:07:53Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (total: 7 mins 26 secs) (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/ea8e6e74a705e3589c71b34621f45400 for a full test report.

Crivella · 2025-12-01T14:10:29Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-12-01T14:20:11Z

@Crivella: 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=24174 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8977

Test results coming soon (I hope)...

- notification for comment with ID 3596750836 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 · 2025-12-01T14:27:36Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 2 (total: 7 mins 1 secs) (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/162851c6079061d24ce23942a4459f83 for a full test report.

Crivella · 2025-12-01T14:45:25Z

@boegelbot please test @ jsc-zen3
EB_ARGS="--force-download=sources OpenBabel-3.1.1-gompi-2023a.eb"

boegelbot · 2025-12-01T14:50:10Z

@Crivella: 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=24174 EB_ARGS="--force-download=sources OpenBabel-3.1.1-gompi-2023a.eb" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8978

Test results coming soon (I hope)...

- notification for comment with ID 3596937133 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 · 2025-12-01T14:58:12Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 1 (total: 7 mins 43 secs) (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/745d70d9401400581c6d79ae09a1b927 for a full test report.

Crivella · 2025-12-01T15:10:24Z

@boegel

Fairly puzzled by why the installation of OBabel (only a dep for this PR) is succeeding with a custom installpath but failing when ran normally

Not sure if this could be related to easybuilders/easybuild-framework#5038 but this would mean that the module file of OBabel got deleted at some point (since the bot needs to re-install it) but the installdir did not which seems unlikely.
Could try a module-only run to check if this is the problem but maybe someone with access to the bot machine can check more easily.

Alternatively we could run with a custom installpath directly and not care about this issue here...

Crivella · 2025-12-02T16:03:52Z

Same version on 2024a had no problem

{chem}[gompi/2024a] OpenBabel v3.1.1, CoordgenLibs v3.0.2 #24732 (comment)

Crivella · 2025-12-04T15:21:16Z

After more investigating this is not due to

Give precedence to $ORIGIN locations in RPATH wrappers easybuild-framework#5038

but some other shenanigans when running the unittests for the python bindings.
They all give the expected results, but then double free or other related errors are raised while unittest finalizes.

Will try to look into it further if i can but for now i will recreate the OBabel module files with a module-only run and than reinstall it for safety

Crivella · 2025-12-04T15:21:44Z

@boegelbot please test @ jsc-zen3
EB_ARGS="OpenBabel-3.1.1-gompi-2023a.eb --module-only"

boegelbot · 2025-12-04T15:30:10Z

@Crivella: 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=24174 EB_ARGS="OpenBabel-3.1.1-gompi-2023a.eb --module-only" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9003

Test results coming soon (I hope)...

- notification for comment with ID 3612771200 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 · 2025-12-04T15:31:38Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 1 (total: 1 min 10 secs) (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/775d912aa8ba22871b9f810eed518ff4 for a full test report.

Crivella · 2025-12-04T15:35:04Z

@boegelbot please test @ jsc-zen3
EB_ARGS="OpenBabel-3.1.1-gompi-2023a.eb --module-only --skip-sanity-check"

boegelbot · 2025-12-04T15:40:10Z

@Crivella: 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=24174 EB_ARGS="OpenBabel-3.1.1-gompi-2023a.eb --module-only --skip-sanity-check" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9004

Test results coming soon (I hope)...

- notification for comment with ID 3612836240 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 · 2025-12-04T15:41:20Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (total: 53 secs) (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/45d3ef76a90c35b55c67ffcb32fea1f0 for a full test report.

Crivella · 2025-12-04T15:41:29Z

@boegelbot please test @ jsc-zen3
EB_ARGS="OpenBabel-3.1.1-gompi-2023a.eb"

boegelbot · 2025-12-04T15:50:09Z

@Crivella: 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=24174 EB_ARGS="OpenBabel-3.1.1-gompi-2023a.eb" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9005

Test results coming soon (I hope)...

- notification for comment with ID 3612865110 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 · 2025-12-04T15:57:53Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 1 (total: 7 mins 27 secs) (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/1d3e2647645173bc280bb4da25e53748 for a full test report.

Crivella · 2025-12-09T09:05:28Z

@boegelbot please test @ jsc-zen3
EB_ARGS="OpenBabel-3.1.1-gompi-2023a.eb --include-easyblocks-from-pr 4013"

boegelbot · 2025-12-09T09:10:11Z

@Crivella: 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=24174 EB_ARGS="OpenBabel-3.1.1-gompi-2023a.eb --include-easyblocks-from-pr 4013" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9057

Test results coming soon (I hope)...

- notification for comment with ID 3631125497 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 · 2025-12-09T09:18:24Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#4013
SUCCESS
Build succeeded for 1 out of 1 (total: 7 mins 54 secs) (1 easyconfigs in total)
jsczen3c2.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/c205ab41cd1a214aeee9aaab03673a2f for a full test report.

Crivella · 2025-12-09T09:20:07Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-12-09T09:20:11Z

@Crivella: 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=24174 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24174 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9058

Test results coming soon (I hope)...

- notification for comment with ID 3631187057 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 · 2025-12-09T09:21:54Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (total: 1 min 26 secs) (1 easyconfigs in total)
jsczen3c2.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/4994dd36ebc6878a9a2284795ecf3bd5 for a full test report.

Crivella · 2025-12-09T09:25:32Z

Test report by @Crivella
SUCCESS
Build succeeded for 1 out of 1 (total: 17 secs) (1 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.14
See https://gist.github.com/Crivella/46fa4554ac9c2806b2acacb31716d017 for a full test report.

boegel · 2025-12-09T13:57:01Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#4013
SUCCESS
Build succeeded for 1 out of 1 (total: 32 secs) (1 easyconfigs in total)
node3528.doduo.os - Linux RHEL 9.6, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.21
See https://gist.github.com/boegel/aea762f6fe272d14f3a7874e15121ba8 for a full test report.

sassy-crick · 2025-12-09T16:03:41Z

Test report by @sassy-crick
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
hp - Linux Debian GNU/Linux 12, x86_64, 11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz, Python 3.11.2
See https://gist.github.com/sassy-crick/722f4c9d91b359be162675a32757dda2 for a full test report.

boegel

lgtm

boegel · 2025-12-09T17:20:08Z

Going in, thanks @Crivella!

Added EC file for acpype

44e7123

Crivella added the 2023a label Oct 9, 2025

github-actions bot added the new label Oct 9, 2025

Crivella added this to the next release (5.2.0?) milestone Oct 9, 2025

Crivella added the ready-to-review label Oct 9, 2025

Crivella removed the ready-to-review label Oct 9, 2025

Crivella mentioned this pull request Dec 9, 2025

enhance OpenBabel easyblock to re-create install dir (which may already exist) in prepare step easybuilders/easybuild-easyblocks#4013

Merged

Crivella added the ready-to-review label Dec 9, 2025

boegel approved these changes Dec 9, 2025

View reviewed changes

boegel merged commit 8389c76 into easybuilders:develop Dec 9, 2025
8 checks passed

Crivella deleted the feature-acpype branch December 9, 2025 19:42

{chem}[foss/2023a] acpype 2023.10.27 #24174

{chem}[foss/2023a] acpype 2023.10.27 #24174

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