{chem} [foss/2023a + intel/2023a] QuantumESPRESSO 7.3.1 with cmake

[Crivella]

These are the easyconfigs for QE 7.3.1

• depending on the new CMake easyblock from this PR.
• Merge of the ConfigureMake and CMakeMake versions of the easyblock for QuantumESPRESSO easybuild-easyblocks#3338
  While for deployment on EESSI it makes more sense to use the 7.3 with Configure/Make in order to have OpenMP enabled, i am also adding the CMake version for future reference (7.4) with several problem related to standard and plugin compilation being worked on see comment on issue.

[Crivella]

One thing that should be tested on multiple architecture for the intel version is running with only 1 core.
In my case i was getting segmentation faults due to the implementation of OFI, which i was able to solve by setting I_MPI_FABRICS=shm from the default (on my system) tcp:ofi

shm should run on intra-node jobs only and while i think that using tcp fabric with mpirun -n 1 is not the best usecase, it is still possible that users will run an heavy multinode calculation followed by many single core postprocessing in the same job, so I believe this is a problem worth investigating further

[casparvl]

@ocaisa is this one you can also review, since you're also looking into #20105 ?

[Crivella]

On a side node also working on a fix to make OpenMP work, was able to have it link to fftw3f_omp and fftw3f want to check if QE should also be able to link with fftw3_mpi

[ocaisa]

I noticed in the logs that the configure is picking up on pkgconf from the host

[ocaisa]

@boegelbot please test @ jsc-zen3
EB_ARGS="--include-easyblocks-from-pr 3338"

[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=20138 EB_ARGS="--include-easyblocks-from-pr 3338" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20138 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 4374

Test results coming soon (I hope)...

- notification for comment with ID 2165819894 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#3338
SUCCESS
Build succeeded for 2 out of 2 (2 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/45d2431b0dd3a9c10ee5b088413b9004 for a full test report.

[boegelbot]

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

PR test command 'EB_PR=20138 EB_ARGS="--include-easyblocks-from-pr 3338" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20138 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13736

Test results coming soon (I hope)...

- notification for comment with ID 2167681542 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#3338
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/9db68d665f5aa946f06020ab8e0781a8 for a full test report.

[ocaisa]

@boegelbot please test @ jsc-zen3
EB_ARGS="--include-easyblocks-from-pr 3338"

[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=20138 EB_ARGS="--include-easyblocks-from-pr 3338" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20138 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 4563

Test results coming soon (I hope)...

- notification for comment with ID 2230959399 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 @ generoso
EB_ARGS="--include-easyblocks-from-pr 3338"

[boegelbot]

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

PR test command 'EB_PR=20138 EB_ARGS="--include-easyblocks-from-pr 3338" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20138 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13927

Test results coming soon (I hope)...

- notification for comment with ID 2231053278 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#3338
SUCCESS
Build succeeded for 2 out of 2 (2 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/c22e69d14b9eb5458442b659a2e12686 for a full test report.

[boegelbot]

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3338
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/2d468ac383c15a7098fc17777d0df8df for a full test report.

[ocaisa]

LGTM

[ocaisa]

Closing and reopening to trigger tests