{chem}[GCCcore/12.3.0,gfbf/2023a] CENSO v1.2.0, CREST v2.12 and move xtb v6.6.1 to gfbf/2023a

[lexming]

(created using eb --new-pr)

Change: xtb moves down to gfbf/2023a from foss/2023a as it does not use MPI, only BLAS/LAPACK.

[jfgrimm]

@boegelbot: please test @ generoso

[boegelbot]

@jfgrimm: Request for testing this PR well received on login1

PR test command 'EB_PR=19826 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_19826 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 12864

Test results coming soon (I hope)...

- notification for comment with ID 1936053553 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).

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
cns1 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/704a848672b6b25116e2f97861565f85 for a full test report.

[jfgrimm]

Test report by @jfgrimm
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
gpu22.viking2.yor.alces.network - Linux Rocky Linux 8.8, x86_64, AMD EPYC 7413 24-Core Processor, 2 x NVIDIA NVIDIA H100 PCIe, 535.86.10, Python 3.6.8
See https://gist.github.com/jfgrimm/6987ebb5751062582f1cc260cb8bdf99 for a full test report.

[jfgrimm]

@boegelbot: please test @ jsc-zen3

[boegelbot]

@jfgrimm: 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=19826 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_19826 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 3585

Test results coming soon (I hope)...

- notification for comment with ID 1936085757 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).

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.3, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/63f92ee192f9f9920e25ed7f970bdb95 for a full test report.

[jfgrimm]

lgtm

[jfgrimm]

Going in, thanks @lexming!