{chem} [foss/2023a + intel/2023a] QuantumESPRESSO 7.3.1 with cmake #20138

Crivella · 2024-03-18T15:16:15Z

These are the easyconfigs for QE 7.3.1

depending on the new CMake easyblock from this PR.
Archive autotools-based QuantumESPRESSO easyblock and switch default to CMakeMake-based easyblock easybuild-easyblocks#3306
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 · 2024-03-18T15:23:56Z

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 · 2024-03-19T13:57:36Z

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

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb

Crivella · 2024-03-22T17:02:50Z

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 · 2024-04-05T09:41:23Z

@boegelbot please test @ jsc-zen3
EB_ARGS="--include-easyblocks-from-pr 3257"

boegelbot · 2024-04-05T09:50:10Z

@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 3257" 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 3916

Test results coming soon (I hope)...

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boegelbot · 2024-04-05T10:44:02Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3257
SUCCESS
Build succeeded for 2 out of 2 (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/34f2f822d4462aa338ebc92f36789f8a for a full test report.

ocaisa · 2024-04-05T13:12:30Z

@boegelbot please test @ generoso
EB_ARGS="--include-easyblocks-from-pr 3257"

boegelbot · 2024-04-05T13:15:11Z

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

PR test command 'EB_PR=20138 EB_ARGS="--include-easyblocks-from-pr 3257" 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 13257

Test results coming soon (I hope)...

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boegelbot · 2024-04-05T16:26:10Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3257
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
cns3 - 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/0b47784f7ae3d8616a8a899398a0e148 for a full test report.

ocaisa · 2024-04-05T16:59:56Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-04-05T17:00:16Z

@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= 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 3920

Test results coming soon (I hope)...

- notification for comment with ID 2040266597 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 · 2024-04-05T17:50:17Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (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/08bf06eb546d865ea8128350424c5a47 for a full test report.

ocaisa

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

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb

…intel-2023a.eb

…foss-2023a.eb

ocaisa · 2024-04-05T18:40:23Z

@boegelbot please test @ generoso

boegelbot · 2024-04-05T18:45:08Z

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

PR test command 'EB_PR=20138 EB_ARGS= 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 13260

Test results coming soon (I hope)...

- notification for comment with ID 2040418111 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 · 2024-04-05T18:49:06Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-04-05T18:50:08Z

@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= 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 3921

Test results coming soon (I hope)...

- notification for comment with ID 2040440053 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).

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb

boegelbot · 2024-04-05T19:40:51Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (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/d2f7fffc8fbf613c4d2fc973be54a6b1 for a full test report.

boegelbot · 2024-04-05T21:50:26Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (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/897a42d61f97a87cef2637adaf6c05db for a full test report.

ocaisa · 2024-04-14T10:27:23Z

@Crivella I'll tweak these to use easybuilders/easybuild-easyblocks#3306 (but they will then be tied to that PR)

ocaisa · 2024-04-14T10:29:21Z

@boegelbot please test @ jsc-zen3
EB_ARGS="--include-easyblocks-from-pr 3306"

boegelbot · 2024-04-14T10:30:09Z

@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 3306" 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 3946

Test results coming soon (I hope)...

- notification for comment with ID 2054000379 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 · 2024-04-14T11:22:51Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3306
SUCCESS
Build succeeded for 2 out of 2 (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/99a1bd7eacdf3724367bfa64b8248c30 for a full test report.

ocaisa · 2024-04-14T11:36:29Z

@boegelbot please test @ generoso
EB_ARGS="--include-easyblocks-from-pr 3306"

boegelbot · 2024-04-14T11:40:09Z

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

PR test command 'EB_PR=20138 EB_ARGS="--include-easyblocks-from-pr 3306" 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 13288

Test results coming soon (I hope)...

- notification for comment with ID 2054019123 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 · 2024-04-14T14:48:18Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3306
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/c1f36be53fa8e9f37c6db20cea349218 for a full test report.

Crivella · 2024-05-10T14:39:31Z

The latest commit requires a change to the EB that will be implemented once easybuilders/easybuild-easyblocks#3306 is merged

EDIT: Changes added directly to #3306

Crivella added 2 commits March 18, 2024 16:05

Added Econf for QE 7.3.1 with cmake foss/intel

12d3670

Updated wrong copy

6f04b7f

Micket added the update label Mar 21, 2024

Micket reviewed Mar 21, 2024

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easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb Show resolved Hide resolved

Crivella and others added 3 commits March 22, 2024 11:02

Merge branch 'easybuilders:develop' into feature-QE-7.3.1_cmake

392b14d

Added manual downloads for all sbumodules

d6889a4

No need for formatting

bb925f3

Crivella added 4 commits March 22, 2024 18:36

Tested and enabled OpenMP support

bf119b3

Generalized injected checksums

bebfd24

Non reproducible checksums

3e3ae36

keep_git_dir would always cause non reproducible hashes

a09e4c4

ocaisa mentioned this pull request Apr 5, 2024

{chem}[foss/2023a] QuantumESPRESSO v7.3 has seen a single failure in test suites on some architectures #20306

Closed

ocaisa mentioned this pull request Apr 5, 2024

New easyblock for building QuantumESPRESSO with CMake easybuilders/easybuild-easyblocks#3257

Merged

ocaisa requested changes Apr 5, 2024

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easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb Show resolved Hide resolved

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb Show resolved Hide resolved

ocaisa added 2 commits April 5, 2024 20:39

Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-…

22e9d45

…intel-2023a.eb

Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-…

2ef25a0

…foss-2023a.eb

ocaisa approved these changes Apr 5, 2024

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ocaisa requested changes Apr 5, 2024

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easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb Outdated Show resolved Hide resolved

ocaisa added 2 commits April 14, 2024 12:28

Update QuantumESPRESSO-7.3.1-foss-2023a.eb

47967f7

Update QuantumESPRESSO-7.3.1-intel-2023a.eb

5c3d0d9

Crivella added 2 commits April 16, 2024 15:38

Fix for checksums

0781213

QE-gipaw_fix

a563666

boegel added this to the 4.x milestone May 22, 2024

Crivella mentioned this pull request May 24, 2024

Merge of the ConfigureMake and CMakeMake versions of the easyblock for QuantumESPRESSO easybuilders/easybuild-easyblocks#3338

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{chem} [foss/2023a + intel/2023a] QuantumESPRESSO 7.3.1 with cmake #20138

{chem} [foss/2023a + intel/2023a] QuantumESPRESSO 7.3.1 with cmake #20138

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{chem} [foss/2023a + intel/2023a] QuantumESPRESSO 7.3.1 with cmake #20138

Are you sure you want to change the base?

{chem} [foss/2023a + intel/2023a] QuantumESPRESSO 7.3.1 with cmake #20138

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