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{chem}[system/system] g-xtb v1.1.0#23865

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Crivella merged 4 commits intoeasybuilders:developfrom
sassy-crick:20250915121218_new_pr_g-xtb110
Oct 13, 2025
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{chem}[system/system] g-xtb v1.1.0#23865
Crivella merged 4 commits intoeasybuilders:developfrom
sassy-crick:20250915121218_new_pr_g-xtb110

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@sassy-crick sassy-crick commented Sep 15, 2025

(created using eb --new-pr)

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Thyre commented Sep 15, 2025

I'm guessing this will only work for x86. Should we specify this with a versionsuffix?

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sassy-crick commented Sep 15, 2025

I'm guessing this will only work for x86. Should we specify this with a versionsuffix?

True. That might be a good idea. I will update that.

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sassy-crick commented Sep 15, 2025

@boegelbot please test @ jsc-zen3

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boegelbot commented Sep 15, 2025

@sassy-crick: 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=23865 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23865 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 7954

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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boegelbot commented Sep 15, 2025

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 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/015a823ea6b97ba0085b02ce6f3c15ce for a full test report.

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Thyre commented Sep 16, 2025

Test report by @Thyre
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
ZAM054 - Linux Zorin OS 17, x86_64, 12th Gen Intel(R) Core(TM) i7-1260P, 1 x NVIDIA NVIDIA GeForce MX550, 580.65.06, Python 3.10.12
See https://gist.github.com/Thyre/eb5d20d8ef7d8b58594372621e118304 for a full test report.

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Fix version suffix for g-xtb to x86_64
aa7e4cd 
Uniform suffix with others used in EB
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Crivella commented Oct 13, 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/0a70593c42912f582406d75de875e561 for a full test report.

@Crivella Crivella added this to the next release (5.2.0?) milestone Oct 13, 2025
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Crivella approved these changes Oct 13, 2025
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LGTM

also manually tested the executable with the XYZ file from https://aiida.materialscloud.org/mc3d-pbesol-v2/api/v4/nodes/76292f74-57c4-4ad6-aa23-81f40f260708/download?download_format=xyz
as an input with the -c CLI option

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Crivella commented Oct 13, 2025

Going in, thanks @sassy-crick!

@Crivella Crivella merged commit 3f0e00d into easybuilders:develop Oct 13, 2025
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@sassy-crick sassy-crick deleted the 20250915121218_new_pr_g-xtb110 branch October 13, 2025 10:35
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