{chem}[foss/2023a,intel/2023a] QuantumESPRESSO v7.3

[Crivella]

Added easyconfig files for QE 7.3 working with new easyblock from PR-3241

Also ran some performance testing on a workstations with an intel i9-13900k.
After taking into account the presence of both performance and efficiency cores, and running all tests with the same pinning for reproducibility, both the -O3 and -ffast-math do not give any visible improvement at the scale this tests are being ran.

In order to properly compare the efficiency with respect to the EESSI version (compiled with older easyblock), a multi-node heavy run would be needed as what has been fixed is mostly related to Scalapack and ELPA libraries usage.

The run reported are generated using the ReFrame test from PR-3134 with ecut=100 and nbnd=100

[ocaisa]

@boegelbot please test @ generoso
EB_ARGS="--include-easyblocks-from-pr 3241"

[boegelbot]

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

PR test command 'EB_PR=20105 EB_ARGS="--include-easyblocks-from-pr 3241" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20105 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13116

Test results coming soon (I hope)...

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Message to humans: this is just bookkeeping information for me,
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[boegelbot]

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3241
FAILED
Build succeeded for 1 out of 2 (2 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/1cbc4e68a83bc0cf445d4857678429c4 for a full test report.

[Crivella]

Removing the FoX requirment which was causing issues in the compilation for ARM architectures.

[ocaisa]

@boegelbot please test @ generoso
EB_ARGS="--include-easyblocks-from-pr 3258"

[boegelbot]

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

PR test command 'EB_PR=20105 EB_ARGS="--include-easyblocks-from-pr 3258" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20105 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13159

Test results coming soon (I hope)...

- notification for comment with ID 2009871854 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
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3258
FAILED
Build succeeded for 2 out of 3 (2 easyconfigs in total)
cns2 - 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/c083a21b6df1b9a8a0df06c9a318836e for a full test report.

[ocaisa]

@boegelbot please test @ generoso
EB_ARGS="--include-easyblocks-from-pr 3258"

[boegelbot]

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

PR test command 'EB_PR=20105 EB_ARGS="--include-easyblocks-from-pr 3258" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20105 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13165

Test results coming soon (I hope)...

- notification for comment with ID 2011743624 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).

[ocaisa]

@boegelbot please test @ jsc-zen3
EB_ARGS="--include-easyblocks-from-pr 3258"

[boegelbot]

@ocaisa: 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=20105 EB_ARGS="--include-easyblocks-from-pr 3258" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20105 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 3822

Test results coming soon (I hope)...

- notification for comment with ID 2011749267 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
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3258
SUCCESS
Build succeeded for 3 out of 3 (2 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/a5578dcd9112497f9bf4a156a2239801 for a full test report.

[ocaisa]

These have also been tested extensively in EESSI/software-layer#504

[boegelbot]

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3258
SUCCESS
Build succeeded for 2 out of 2 (2 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/99adecd15b001bb20588cdb1a97cb07a for a full test report.