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add patch for QuantumESPRESSO 7.4 to fix parallel symmetrization glitch#22345

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boegel merged 1 commit intoeasybuilders:5.0.xfrom
yqshao:qe-symm
Mar 5, 2025
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add patch for QuantumESPRESSO 7.4 to fix parallel symmetrization glitch#22345
boegel merged 1 commit intoeasybuilders:5.0.xfrom
yqshao:qe-symm

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@yqshao yqshao commented Feb 20, 2025

This patch fixes glitches in the symmetrization procedure happening for given inputs and parallelizatoins (the same patch is probably also useful for people using qe-7.2 and qe-7.3), details in:

https://gitlab.com/QEF/q-e/-/merge_requests/2575
https://gitlab.com/QEF/q-e/-/issues/761

@yqshao yqshao force-pushed the qe-symm branch 2 times, most recently from 95c86cd to 9c56110 Compare February 20, 2025 07:50
@yqshao yqshao marked this pull request as draft February 20, 2025 07:51
@yqshao yqshao marked this pull request as ready for review February 20, 2025 08:02
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yqshao commented Feb 20, 2025

Test report by @yqshao
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
vera-r05-01 - Linux Rocky Linux 9.4, x86_64, AMD EPYC 9354 32-Core Processor, 2 x NVIDIA NVIDIA H100 NVL, 565.57.01, Python 3.9.18
See https://gist.github.com/yqshao/6c55a768feb659ca225bf1679bcb18e3 for a full test report.

@boegel boegel changed the title Patch QE 7.4 for parallel symmetrization glitch add patch for QuantumESPRESSO 7.4 to fix parallel symmetrization glitch Feb 26, 2025
@boegel boegel added bug fix and removed change labels Feb 26, 2025
@boegel boegel added this to the release after 4.9.4 milestone Feb 26, 2025
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boegel commented Feb 26, 2025

@boegelbot please test @ jsc-zen3
EB_BRANCH=5.0.x

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

PR test command 'if [[ "5.0.x" != 'develop' ]]; then EB_BRANCH="5.0.x" ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/"5.0.x" source init_env_easybuild_develop.sh; fi; EB_PR=22345 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH="5.0.x" /opt/software/slurm/bin/sbatch --job-name test_PR_22345 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 5792

Test results coming soon (I hope)...

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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).

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Test report by @boegelbot
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/2547008f929400c85bd2235a082f9daa for a full test report.

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boegel commented Mar 3, 2025

@boegelbot please test @ jsc-zen3
EB_BRANCH=5.0.x
CORE_CNT=16

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

PR test command 'if [[ "5.0.x" != 'develop' ]]; then EB_BRANCH="5.0.x" ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/"5.0.x" source init_env_easybuild_develop.sh; fi; EB_PR=22345 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH="5.0.x" /opt/software/slurm/bin/sbatch --job-name test_PR_22345 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 5841

Test results coming soon (I hope)...

Details

- notification for comment with ID 2695102952 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).

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Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c2.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/0f5ca2f695ebb4408248c6bdcf545562 for a full test report.

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boegel commented Mar 4, 2025

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3502.doduo.os - Linux RHEL 9.4, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.18
See https://gist.github.com/boegel/b73bf97963ff9abdcfa6f38487f30195 for a full test report.

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lgtm

@boegel boegel merged commit bda6001 into easybuilders:5.0.x Mar 5, 2025
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@boegel boegel modified the milestones: release after 4.9.4, 5.0.0 Mar 5, 2025
@boegel boegel added the EasyBuild-5.0 EasyBuild 5.0 label Mar 5, 2025
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