{chem}[foss/2023a] PySCF v2.7.0, NECI v20230620, tblis v20230422

[PetrKralCZ]

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#422
needs:

• {chem}[GCCcore/12.3.0] XCFun v2.1.1 #21522
• {chem}[foss/2023a] PyBerny v0.6.3 #21523
• {chem}[foss/2023a] PyCheMPS2 v1.8.12 #21524
• {phys}[foss/2023a] Block v1.5.3-20200525 #21525
• {chem}[GCC/12.3.0] CPPE v0.3.1 #21750

[PetrKralCZ]

There are some disabled tests for NECI because they end up with a SEGFAULT. I tested it on a cluster with 360Gi memory available but it didn't help. Everything else seems to work.

[boegel]

If tests are memory-hungry, disable running them in parallel (and then maybe skipping tests that segfault is not required)

[PetrKralCZ]

runtest = '-j 1' didn't help

[PetrKralCZ]

@boegelbot please test @ jsc-zen3

[boegelbot]

@PetrKralCZ: 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=21616 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_21616 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 5145

Test results coming soon (I hope)...

- notification for comment with ID 2428843636 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 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/e5725637cc9c4ca2c09507a8feaa9a36 for a full test report.

[PetrKralCZ]

@boegelbot please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=21616 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_21616 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 14552

Test results coming soon (I hope)...

- notification for comment with ID 2429007916 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/374781801255ae648502e16728f069ee for a full test report.