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{chem}[GCCcore/12.3.0] Chargemol v20211229#20885

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Crivella merged 5 commits intoeasybuilders:developfrom
WilleBell:20240624154133_new_pr_Chargemol35
Sep 4, 2025
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{chem}[GCCcore/12.3.0] Chargemol v20211229#20885
Crivella merged 5 commits intoeasybuilders:developfrom
WilleBell:20240624154133_new_pr_Chargemol35

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@WilleBell
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(created using eb --new-pr)

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bedroge commented Jun 24, 2024

The zip file also contains the Fortran source files, so would it be possible to compile this from source?

@WilleBell WilleBell marked this pull request as draft July 2, 2024 12:17
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@WilleBell You might want to sync your PR with development, something like this:

eb --sync-pr-with-develop NUMBER_OF_PR

@WilleBell WilleBell changed the title {chem}[GCCcore/12.3.0] Chargemol v3.5 {chem}[GCCcore/12.3.0] Chargemol v20211229 Jun 17, 2025
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Test report by @WilleBell
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node711.hydra.os - Linux Rocky Linux 9.5, x86_64, AMD EPYC 9535 64-Core Processor, Python 3.9.21
See https://gist.github.com/WilleBell/7012020d604149078a1fdc483523d16d for a full test report.

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@boegelbot please test @ jsc-zen3

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@WilleBell: 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=20885 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20885 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 6832

Test results coming soon (I hope)...

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- notification for comment with ID 2979379077 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)
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/c520157df1c8f7a76d2a002c57b3dec6 for a full test report.

@WilleBell WilleBell marked this pull request as ready for review June 17, 2025 08:47
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Crivella commented Sep 4, 2025

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/999d34df193f1636d749b89d24eca6c2 for a full test report.

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LGTM

@Crivella Crivella added this to the next release (5.1.2) milestone Sep 4, 2025
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Crivella commented Sep 4, 2025

Going in, thanks @WilleBell!

@Crivella Crivella merged commit 7398dbc into easybuilders:develop Sep 4, 2025
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5 participants