{lib}[GCCcore/14.3.0] pymatgen v2025.10.7, orjson v3.11.4, uncertainties v3.2.3

[pavelToman]

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#573
requires:

• {tools}[GCCcore/14.3.0] ruff v0.14.3 #24540

[github-actions]

Diff of new easyconfig(s) against existing ones is too long for a GitHub comment. Use --review-pr (and --review-pr-filter / --review-pr-max) locally.

[pavelToman]

Test report by @pavelToman
SUCCESS
Build succeeded for 5 out of 5 (total: 28 mins 6 secs) (5 easyconfigs in total)
node4003.donphan.os - Linux RHEL 9.6, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 580.95.05, Python 3.9.21
See https://gist.github.com/pavelToman/56d885c9ec1a189537e407cba95812bc for a full test report.

[pavelToman]

Test report by @pavelToman
SUCCESS
Build succeeded for 5 out of 5 (total: 25 mins 26 secs) (5 easyconfigs in total)
node4201.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/pavelToman/114a9ca00cb790ae482e4bdb7ffafa78 for a full test report.

[pavelToman]

Test report by @pavelToman
SUCCESS
Build succeeded for 33 out of 33 (total: 1 hour 34 mins 2 secs) (5 easyconfigs in total)
node4307.litleo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9454P 48-Core Processor, Python 3.9.21
See https://gist.github.com/pavelToman/605798c140d7dd2e4076f2288079f162 for a full test report.

[pavelToman]

Test report by @pavelToman
SUCCESS
Build succeeded for 5 out of 5 (total: 24 mins 51 secs) (4 easyconfigs in total)
node4203.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/pavelToman/fc1b0c36165437c3e08aee552f932826 for a full test report.

[boegel]

@boegelbot please test @ jsc-zen3
CORE_CNT=16

[boegelbot]

@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=24569 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24569 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 9144

Test results coming soon (I hope)...

Details

- notification for comment with ID 3651045895 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).

[boegel]

lgtm

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (total: 25 mins 5 secs) (4 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/9962353e48abbbd26e77c35ce4767520 for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 4 out of 4 (total: 9 mins 33 secs) (4 easyconfigs in total)
node4246.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/f10af207389aa158e7e31a045a0d34c8 for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 4 out of 4 (total: 8 mins 38 secs) (4 easyconfigs in total)
node3535.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/31d6f2b942f5b8371a1c0484fa5f147e for a full test report.

[boegel]

lgtm

[boegel]

lgtm

[boegel]

@boegelbot: please test @ jsc-zen3

[boegelbot]

@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=24569 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24569 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 9146

Test results coming soon (I hope)...

Details

- notification for comment with ID 3652148778 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).

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (total: 7 mins 3 secs) (3 easyconfigs in total)
node4246.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/105f1b40e85c45f772e19a9374ae9ecf for a full test report.

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (total: 23 mins 52 secs) (3 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/9ea6ff518922074138fa084ee573077e for a full test report.

requested changes made

[boegel]

Going in, thanks @pavelToman!