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{chem}[foss/2022a] KITE-Tools v1.1 w/ Python 3.10.4#17138

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akesandgren merged 5 commits intoeasybuilders:developfrom
sassy-crick:20230117190933_new_pr_KITE-Tools11
Jun 25, 2025
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{chem}[foss/2022a] KITE-Tools v1.1 w/ Python 3.10.4#17138
akesandgren merged 5 commits intoeasybuilders:developfrom
sassy-crick:20230117190933_new_pr_KITE-Tools11

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@sassy-crick sassy-crick commented Jan 17, 2023

(created using eb --new-pr)

Requires:

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By the looks of is their current CMakeLists.txt does not build the tools etc. automatically, which I did not realise when I opened the PR for KITE initially.
I have opened an issue with them, hoping that future releases will address that.
That said, as the tools are only needed for pre- and post processing, having it split might also be a good idea. I guess it is a matter of taste.

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@boegelbot please test @ generoso

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@sassy-crick: Request for testing this PR well received on login1

PR test command 'EB_PR=17138 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_17138 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 12014

Test results coming soon (I hope)...

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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).

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Test report by @boegelbot
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
cns1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/67ba45ebf59814878263a07f8088c1f4 for a full test report.

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It looks like this Issue is still causing a problem: the source tarball has vanished. I still got it from my Quantum-Kite (PR #16550) installation. (See also this Issue)
How to proceed here?

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The tar file is back but seems to have a new checksum.
Can you download it and verify the contents and if it's the same add another checksum for it?

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The tar file is back but seems to have a new checksum. Can you download it and verify the contents and if it's the same add another checksum for it?

Done. Thanks for looking into that. I have updated the checksum, done the trailing-whitespaces-dance and also removed the now surplus MODEXTRAPATH line

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@boegelbot please test @ jsc-zen3

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@sassy-crick: 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=17138 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_17138 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 7008

Test results coming soon (I hope)...

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- notification for comment with ID 3005175043 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).

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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 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/e5062155915c9894ab009e7c3688eccd for a full test report.

Comment thread easybuild/easyconfigs/k/KITE-Tools/KITE-Tools-1.1-foss-2022a.eb Outdated
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Test report by @akesandgren
SUCCESS
Build succeeded for 2 out of 2 (1 easyconfigs in total)
b-cn1611.hpc2n.umu.se - Linux Ubuntu 22.04, x86_64, AMD EPYC 7313 16-Core Processor, 1 x NVIDIA NVIDIA A100 80GB PCIe, 555.58.02, Python 3.10.12
See https://gist.github.com/akesandgren/71765183bb79548ea3b239732ca9549c for a full test report.

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LGTM

@akesandgren akesandgren added this to the next release (5.1.1?) milestone Jun 25, 2025
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Going in, thanks @sassy-crick!

@akesandgren akesandgren merged commit 6b850c1 into easybuilders:develop Jun 25, 2025
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@sassy-crick sassy-crick deleted the 20230117190933_new_pr_KITE-Tools11 branch June 25, 2025 20:50
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3 participants