fix easyconfigs for recent versions of QuantumESPRESSO by ocaisa · Pull Request #20070 · easybuilders/easybuild-easyconfigs

ocaisa · 2024-03-08T10:19:36Z

(created using eb --new-pr)

improve QuantumESPRESSO easyblock by cleaning up and extending configure step + running test suite easybuild-easyblocks#3241
Merge of the ConfigureMake and CMakeMake versions of the easyblock for QuantumESPRESSO easybuild-easyblocks#3338

Micket

Based on easybuilders/easybuild-easyblocks#3258

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2022b.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2023a.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2022b.eb

…ss-2022b.eb Co-authored-by: Mikael Öhman <micketeer@gmail.com>

…ss-2023a.eb Co-authored-by: Mikael Öhman <micketeer@gmail.com>

…tel-2022b.eb Co-authored-by: Mikael Öhman <micketeer@gmail.com>

… architectures

…RESSO73' into 20240308101931_new_pr_QuantumESPRESSO67

boegelbot · 2024-06-14T12:30:10Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3338
SUCCESS
Build succeeded for 1 out of 1 (1 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/d8f4707ab3d468d8c14f9dd9eec14029 for a full test report.

ocaisa · 2024-06-14T12:42:04Z

@boegel This is now succeeding for all easyconfigs in the PR except QuantumESPRESSO-7.0-intel-2021b.eb which seems to be totally broken, I have no fix for that so I am just going to remove it from the PR and pretend I didn't notice

It's making this PR look like there are problems where in reality this was always broken. Excluding it to get this over the line

ocaisa · 2024-06-14T12:45:02Z

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

boegelbot · 2024-06-14T12:50:08Z

@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=20070 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_20070 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4388

Test results coming soon (I hope)...

Details

- notification for comment with ID 2167955656 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 · 2024-06-14T12:50:42Z

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

boegelbot · 2024-06-14T12:55:09Z

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

PR test command 'EB_PR=20070 EB_ARGS="--include-easyblocks-from-pr 3338" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20070 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 13744

Test results coming soon (I hope)...

Details

- notification for comment with ID 2167965286 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 · 2024-06-15T07:21:52Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3338
SUCCESS
Build succeeded for 9 out of 9 (9 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/4a017aeb3c3b615107383c6274416798 for a full test report.

boegelbot · 2024-06-15T14:14:36Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3338
FAILED
Build succeeded for 7 out of 9 (9 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/5de0231b8d5d9761c19ef35213f69bd9 for a full test report.

ocaisa · 2024-07-16T15:18:57Z

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

boegelbot · 2024-07-16T15:20:09Z

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

PR test command 'EB_PR=20070 EB_ARGS="--include-easyblocks-from-pr 3338" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20070 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 13933

Test results coming soon (I hope)...

Details

- notification for comment with ID 2231208018 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 · 2024-07-16T15:20:55Z

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

boegelbot · 2024-07-16T15:30:13Z

@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=20070 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_20070 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4569

Test results coming soon (I hope)...

Details

- notification for comment with ID 2231214045 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 · 2024-07-17T09:40:59Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3338
SUCCESS
Build succeeded for 9 out of 9 (9 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/2fef031bd61c8697f074c95ecb8bceae for a full test report.

boegelbot · 2024-07-17T16:34:56Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3338
FAILED
Build succeeded for 7 out of 9 (9 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/481f578c8f7ebc01bd3a0ddc6c05da02 for a full test report.

ocaisa · 2024-07-22T12:46:58Z

There are cases where there are a significant number of test failures in old QE easyconfigs. The test suite was never run in the past so these were not caught. With the merge of easybuilders/easybuild-easyblocks#3338 I've explicitly skipped the test step for these cases.

ocaisa · 2024-07-22T12:47:19Z

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

boegelbot · 2024-07-22T12:50:08Z

@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=20070 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_20070 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4575

Test results coming soon (I hope)...

Details

- notification for comment with ID 2242874569 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 · 2024-07-22T12:57:20Z

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

boegelbot · 2024-07-22T13:00:10Z

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

PR test command 'EB_PR=20070 EB_ARGS="--include-easyblocks-from-pr 3338" EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20070 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 13941

Test results coming soon (I hope)...

Details

- notification for comment with ID 2242895811 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 · 2024-07-23T05:30:28Z

The failures here are related to errors building the required dependencies with Intel (affects one ec in the PR, nothing wrong with the actual PR)

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3338
FAILED
Build succeeded for 11 out of 19 (12 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/b9a5eb8739be00570c0b07c28f2161f4 for a full test report.

boegelbot · 2024-07-23T15:19:36Z

There is a single failure here because there is a lock file for the ec version that I do not have the power to remove

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3338
FAILED
Build succeeded for 11 out of 12 (12 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/e5e4b0800b7075c7583bb6bb2ca3eeed for a full test report.

stale

Alan O'Cais and others added 2 commits March 8, 2024 10:19

Correct configuration of QuantumESPRESSO for 6.7/7.2

40de60f

Update QuantumESPRESSO-7.2-foss-2022b.eb

08ec5b2

ocaisa added this to the release after 4.9.0 milestone Mar 8, 2024

ocaisa added the enhancement label Mar 8, 2024

ocaisa added 3 commits March 8, 2024 12:24

Update QuantumESPRESSO-7.2-foss-2022b.eb

9ebcd49

Switching on OpenMP causes may test failures for QE 7.2 and Intel

e102d88

Update QuantumESPRESSO-7.2-intel-2022b.eb

5ef1d08

ocaisa mentioned this pull request Mar 12, 2024

improve QuantumESPRESSO easyblock by cleaning up and extending configure step + running test suite easybuilders/easybuild-easyblocks#3241

Merged

ocaisa added 3 commits March 18, 2024 22:20

Allow for some failing tests in old easyconfigs

d3972cd

Update QuantumESPRESSO-6.7-foss-2021a.eb

1e6c726

Update QuantumESPRESSO-6.7-intel-2021a.eb

279d853

Crivella mentioned this pull request Mar 20, 2024

Removed FoX constraint on GIPAW for QuantumESPRESSO easyblock easybuilders/easybuild-easyblocks#3258

Merged

Micket previously requested changes Mar 20, 2024

View reviewed changes

ocaisa and others added 3 commits March 20, 2024 20:14

Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-fo…

f1c8e26

…ss-2022b.eb Co-authored-by: Mikael Öhman <micketeer@gmail.com>

Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-fo…

11eaaa5

…ss-2023a.eb Co-authored-by: Mikael Öhman <micketeer@gmail.com>

Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-in…

611bb5d

…tel-2022b.eb Co-authored-by: Mikael Öhman <micketeer@gmail.com>

boegel modified the milestones: 4.9.1, release after 4.9.1 Apr 3, 2024

ocaisa added 4 commits April 5, 2024 14:32

foss build of QE 7.3 has seen a single failure in test suites on some…

7d8e8cd

… architectures

Merge branch 'develop' into 20240308101931_new_pr_QuantumESPRESSO67

c660a9e

Merge remote-tracking branch 'origin/20240405143203_new_pr_QuantumESP…

b8602e7

…RESSO73' into 20240308101931_new_pr_QuantumESPRESSO67

Move all legacy QuantumESPRESSO easyconfigs to the legacy easyblock

6a4f58e

ocaisa mentioned this pull request Apr 14, 2024

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

Closed

ocaisa changed the title ~~Correct configuration of QuantumESPRESSO for 6.7/7.2~~ Correct configuration of QuantumESPRESSO for 6.7/7.2/7.3, move all QE easyconfigs to "legacy" easyblock Apr 14, 2024

easybuilders deleted a comment from boegelbot Apr 14, 2024

Update QuantumESPRESSO-7.0-intel-2021b.eb

9eb89b6

Crivella mentioned this pull request May 24, 2024

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

Merged

boegel modified the milestones: 4.9.2, release after 4.9.2 Jun 8, 2024

QuantumESPRESSO-7.0-intel-2021b.eb totally broken

8d9d77d

It's making this PR look like there are problems where in reality this was always broken. Excluding it to get this over the line

ocaisa added 2 commits July 22, 2024 14:25

Merge branch 'develop' into 20240308101931_new_pr_QuantumESPRESSO67

d52cda6

Don't run test suite for outdated cases that are not easily solved

5b7a816

ocaisa changed the title ~~Correct configuration of QuantumESPRESSO for 6.7/6.8/7.0/7.2/7.3~~ Correct configuration of QuantumESPRESSO for 6.7/6.8/7.0/7.1/7.2/7.3 Jul 23, 2024

jfgrimm approved these changes Jul 23, 2024

View reviewed changes

jfgrimm merged commit 1a2fe8a into easybuilders:develop Jul 23, 2024

ocaisa deleted the 20240308101931_new_pr_QuantumESPRESSO67 branch July 23, 2024 16:03

boegel changed the title ~~Correct configuration of QuantumESPRESSO for 6.7/6.8/7.0/7.1/7.2/7.3~~ fix easyconfigs for recent versions of QuantumESPRESSO Sep 14, 2024

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