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enhance patch file to show output when LAMMPS Python package failed to install#23774

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boegel merged 1 commit intoeasybuilders:developfrom
Flamefire:lammps-patch
Sep 10, 2025
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enhance patch file to show output when LAMMPS Python package failed to install#23774
boegel merged 1 commit intoeasybuilders:developfrom
Flamefire:lammps-patch

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@Flamefire Flamefire commented Sep 2, 2025 •
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We patch LAMMPS but exit with success (Error code 0) when the Python package failed to install causing the issue to be hidden and the sanity check then fails with the root cause missing.

Adapt the patch to show the stdout/stderr and exit with an error code != 0. See similar code in newer lammps versions: https://github.com/lammps/lammps/blob/48e49bcc862cfbd4535609c0d08cdbf15ce9a956/python/install.py#L159C1-L159C90

For us the cause was PIP_REQUIRE_VIRTUALENV=1 being set by the Python module. See easybuilders/easybuild-easyblocks#3915 for a fix

@github-actions github-actions Bot added the change label Sep 2, 2025
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Flamefire commented Sep 4, 2025 •
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Test report by @Flamefire
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3915
FAILED
Build succeeded for 8 out of 10 (9 easyconfigs in total)
n1674 - Linux RHEL 8.9 (Ootpa), x86_64, Intel(R) Xeon(R) Platinum 8470 (sapphirerapids), Python 3.9.18
See https://gist.github.com/Flamefire/9cd9f81bba49b58be7765ec6c5621446 for a full test report.

Build OK, failures are due to building on a CPU node without CUDA drivers.

@Flamefire Flamefire mentioned this pull request Sep 5, 2025
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@boegel boegel changed the title Show output when LAMMPS Python package failed to install enhance patch file to show output when LAMMPS Python package failed to install Sep 10, 2025
@boegel boegel added bug fix and removed change labels Sep 10, 2025
@boegel boegel added this to the next release (5.1.2) milestone Sep 10, 2025
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boegel commented Sep 10, 2025

@boegelbot please test @ jsc-zen3-a100
CORE_CNT=16
EB_ARGS="--include-easyblocks-from-pr 3915"

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boegelbot commented Sep 10, 2025

@boegel: 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=23774 EB_ARGS="--include-easyblocks-from-pr 3915" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23774 --ntasks="16" --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 7911

Test results coming soon (I hope)...

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boegelbot commented Sep 10, 2025

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3915
FAILED
Build succeeded for 8 out of 9 (9 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 575.57.08, Python 3.9.21
See https://gist.github.com/boegelbot/3c3c6dcf3d808111c3eac0dedeca1640 for a full test report.

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boegel commented Sep 10, 2025

Test build for LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb failed with:

No '(RPATH)' found in 'readelf -d' output for /project/def-maintainers/boegelbot/rocky9/zen3/software/LAMMPS/28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1/lib64/liblammps.so.0

Doesn't look related to the changes in this PR at all, so we can follow up on this through a dedicated PR/issue...

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boegel approved these changes Sep 10, 2025
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lgtm

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boegel commented Sep 10, 2025

Going in, thanks @Flamefire!

@boegel boegel merged commit 10d4d6e into easybuilders:develop Sep 10, 2025
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@Flamefire Flamefire deleted the lammps-patch branch September 10, 2025 15:17
@arielzn arielzn mentioned this pull request Oct 1, 2025
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lorisercole added a commit to lorisercole/easybuild-easyconfigs that referenced this pull request Nov 17, 2025
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Update patch for 22Jul2025 as in easybuilders#23774
f2a9afe
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