{bio}[foss/2023a] OpenForceField-Toolkit v0.16.0 by pavelToman · Pull Request #20852 · easybuilders/easybuild-easyconfigs

pavelToman · 2024-06-19T08:34:01Z

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#328
Requires:

easybuild/easyconfigs/o/OpenForceField-Toolkit/OpenForceField-Toolkit-0.16.0-foss-2023a.eb

pavelToman · 2024-07-19T10:47:11Z

@boegelbot please test @ generoso

boegelbot · 2024-07-19T10:50:08Z

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

PR test command 'EB_PR=20852 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20852 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 13937

Test results coming soon (I hope)...

Details

- notification for comment with ID 2238886547 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 · 2024-07-19T10:50:57Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 1 (1 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/db6489e36a54d40a9e2c1ffc93b190cf for a full test report.

pavelToman · 2024-07-19T10:56:42Z

@boegelbot please test @ generoso

boegelbot · 2024-07-19T11:00:09Z

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

PR test command 'EB_PR=20852 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20852 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 13938

Test results coming soon (I hope)...

Details

- notification for comment with ID 2238899670 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 · 2024-07-19T11:10:51Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 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/2e9580275b8ed0f92135069784a13546 for a full test report.

pavelToman · 2024-07-19T12:38:41Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-07-19T12:40:07Z

@pavelToman: 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=20852 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20852 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4573

Test results coming soon (I hope)...

Details

- notification for comment with ID 2239048363 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 · 2024-07-19T12:48:07Z

Test report by @boegelbot
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/7fa6db8415f3fb6904c7e3eb7bc98346 for a full test report.

easybuild/easyconfigs/o/OpenForceField-Toolkit/OpenForceField-Toolkit-0.16.0-foss-2023a.eb

pavelToman · 2024-08-06T14:39:45Z

@boegelbot please test @ generoso

boegelbot · 2024-08-06T14:40:08Z

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

PR test command 'EB_PR=20852 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20852 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 14027

Test results coming soon (I hope)...

Details

- notification for comment with ID 2271462692 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 · 2024-08-06T14:50:32Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 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/38882c60ffcd7067aa4e58286d5f2ea2 for a full test report.

pavelToman · 2024-08-06T14:57:18Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-08-06T15:00:07Z

@pavelToman: 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=20852 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20852 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4647

Test results coming soon (I hope)...

Details

- notification for comment with ID 2271501713 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 · 2024-08-06T15:07:33Z

Test report by @boegelbot
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/db18ec8a84a09ca2081d4ff2d14dc2c4 for a full test report.

laraPPr · 2024-08-07T13:09:00Z

Test report by @laraPPr
SUCCESS
Build succeeded for 8 out of 8 (1 easyconfigs in total)
node4008.donphan.os - Linux RHEL 8.8 (Ootpa), x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 545.23.08, Python 3.11.3
See https://gist.github.com/laraPPr/70ac348b04e99ebf76ffaf6eba9c915d for a full test report.

boegel · 2024-08-08T10:44:33Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3153.skitty.os - Linux RHEL 8.8, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 3.6.8
See https://gist.github.com/boegel/02c61ff85da99d3988f4df57934a1ce4 for a full test report.

boegel · 2024-08-09T14:54:57Z

Going in, thanks @pavelToman!

adding easyconfigs: OpenForceField-Toolkit-0.16.0-foss-2023a.eb

18289aa

pavelToman mentioned this pull request Jun 19, 2024

OpenFF toolkit vscentrum/vsc-software-stack#328

Closed

10 tasks

pavelToman mentioned this pull request Jun 27, 2024

{chem}[foss/2023a] RDKit v2024.03.3 #20824

Merged

1 task

boegel added the new label Jul 6, 2024

kErica approved these changes Jul 12, 2024

View reviewed changes

easybuild/easyconfigs/o/OpenForceField-Toolkit/OpenForceField-Toolkit-0.16.0-foss-2023a.eb Show resolved Hide resolved

pavelToman and others added 2 commits July 19, 2024 12:51

Update OpenForceField-Toolkit-0.16.0-foss-2023a.eb

f3d65d2

fix checksum of toolkit

b94bb4c

Update OpenForceField-Toolkit-0.16.0-foss-2023a.eb fix whitespace

48d40dc

boegel requested changes Aug 6, 2024

View reviewed changes

easybuild/easyconfigs/o/OpenForceField-Toolkit/OpenForceField-Toolkit-0.16.0-foss-2023a.eb Outdated Show resolved Hide resolved

update checksum openff-nagl + change to sources

31713d5

boegel added this to the 4.x milestone Aug 8, 2024

boegel approved these changes Aug 9, 2024

View reviewed changes

boegel merged commit 9e2590b into easybuilders:develop Aug 9, 2024

boegel modified the milestones: 4.x, release after 4.9.2 Aug 9, 2024

pavelToman mentioned this pull request Aug 13, 2024

{bio}[GCC/12.3.0] Salmon v1.10.3 #21163

Merged

Conversation

pavelToman commented Jun 19, 2024 • edited Loading Uh oh! There was an error while loading. Please reload this page.

Uh oh!

Uh oh!

Uh oh!

pavelToman commented Jul 19, 2024

Uh oh!

boegelbot commented Jul 19, 2024

Uh oh!

boegelbot commented Jul 19, 2024

Uh oh!

pavelToman commented Jul 19, 2024

Uh oh!

boegelbot commented Jul 19, 2024

Uh oh!

boegelbot commented Jul 19, 2024

Uh oh!

pavelToman commented Jul 19, 2024

Uh oh!

boegelbot commented Jul 19, 2024

Uh oh!

boegelbot commented Jul 19, 2024

Uh oh!

Uh oh!

pavelToman commented Aug 6, 2024

Uh oh!

boegelbot commented Aug 6, 2024

Uh oh!

boegelbot commented Aug 6, 2024

Uh oh!

pavelToman commented Aug 6, 2024

Uh oh!

boegelbot commented Aug 6, 2024

Uh oh!

boegelbot commented Aug 6, 2024

Uh oh!

laraPPr commented Aug 7, 2024

Uh oh!

boegel commented Aug 8, 2024

Uh oh!

boegel commented Aug 9, 2024

Uh oh!

Reviewers

Assignees

Labels

Projects

Milestone

Development

Uh oh!

5 participants

pavelToman commented Jun 19, 2024 •

edited

Loading