{chem}[foss/2023a] MOLGW v3.3 by lexming · Pull Request #21029 · easybuilders/easybuild-easyconfigs

lexming · 2024-07-22T10:27:05Z

(created using eb --new-pr)

lexming · 2024-07-22T16:20:04Z

@boegelbot: please test @ generoso

boegelbot · 2024-07-22T16:25:08Z

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

PR test command 'EB_PR=21029 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_21029 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 13942

Test results coming soon (I hope)...

Details

- notification for comment with ID 2243345597 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 · 2024-07-22T16:38:49Z

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/1fdef0c0bef0e61e94a9288989cdcc89 for a full test report.

lexming · 2024-07-22T16:42:48Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-07-22T16:50:07Z

@lexming: 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=21029 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_21029 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4576

Test results coming soon (I hope)...

Details

- notification for comment with ID 2243386889 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 · 2024-07-22T16:59:28Z

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 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/ad7fcceee796c2b632c4b61a8e8221a6 for a full test report.

smoors · 2024-09-27T07:08:21Z

@boegelbot: please test @ generoso

boegelbot · 2024-09-27T07:10:05Z

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

PR test command 'EB_PR=21029 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_21029 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 14350

Test results coming soon (I hope)...

Details

- notification for comment with ID 2378554423 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 · 2024-09-27T07:24:23Z

Test report by @boegelbot
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/b268b9b8703cfe5076985a7d2a9015bf for a full test report.

smoors · 2024-09-27T07:29:47Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-09-27T07:30:07Z

@smoors: 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=21029 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_21029 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4949

Test results coming soon (I hope)...

Details

- notification for comment with ID 2378598175 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 · 2024-09-27T07:40:17Z

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 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/64de9b3afea6f55ceddedac73190f898 for a full test report.

smoors

lgtm

smoors · 2024-09-27T07:59:14Z

Going in, thanks @lexming!

adding easyconfigs: MOLGW-3.3-foss-2023a.eb

917007f

lexming added the new label Jul 22, 2024

lexming added 3 commits July 22, 2024 12:57

adding easyconfigs: libcint-5.4.0-gfbf-2023a-pypzpx.eb

fb30f80

fix installation of python files in MOLGW v3.3

cdca3e7

add exception for libcint variant with pypzpx suffix

a40a808

smoors reviewed Sep 20, 2024

View reviewed changes

Comment thread easybuild/easyconfigs/l/libcint/libcint-5.4.0-gfbf-2023a-pypzpx.eb Outdated

use SHLIB_EXT

fe9653a

smoors reviewed Sep 20, 2024

View reviewed changes

Comment thread easybuild/easyconfigs/m/MOLGW/MOLGW-3.3-foss-2023a.eb Outdated

smoors and others added 2 commits September 20, 2024 15:01

no python user site

73abd05

fix sanity check in libcint-5.4.0-gfbf-2023a-pypzpx.eb

ab20c4c

smoors added this to the release after 4.9.4 milestone Sep 27, 2024

smoors approved these changes Sep 27, 2024

View reviewed changes

smoors merged commit c06dc5d into easybuilders:develop Sep 27, 2024

lexming deleted the 20240722122700_new_pr_MOLGW33 branch September 27, 2024 09:33

boegel modified the milestones: release after 4.9.4, 5.0.0 Mar 18, 2025

Conversation

lexming commented Jul 22, 2024

Uh oh!

lexming commented Jul 22, 2024

Uh oh!

boegelbot commented Jul 22, 2024

Uh oh!

boegelbot commented Jul 22, 2024

Uh oh!

lexming commented Jul 22, 2024

Uh oh!

boegelbot commented Jul 22, 2024

Uh oh!

boegelbot commented Jul 22, 2024

Uh oh!

Uh oh!

Uh oh!

smoors commented Sep 27, 2024

Uh oh!

boegelbot commented Sep 27, 2024

Uh oh!

boegelbot commented Sep 27, 2024

Uh oh!

smoors commented Sep 27, 2024

Uh oh!

boegelbot commented Sep 27, 2024

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boegelbot commented Sep 27, 2024

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smoors commented Sep 27, 2024

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