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add post install commands for QCMaquis 4.0.0 to fix MAQUIS_DMRGConfig.cmake used by OpenMolcas#24066

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boegel merged 2 commits intoeasybuilders:developfrom
pavelToman:20251001113041_new_pr_QCMaquis400
Oct 8, 2025
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add post install commands for QCMaquis 4.0.0 to fix MAQUIS_DMRGConfig.cmake used by OpenMolcas#24066
boegel merged 2 commits intoeasybuilders:developfrom
pavelToman:20251001113041_new_pr_QCMaquis400

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@pavelToman pavelToman commented Oct 1, 2025 •
edited by boegel
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(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#563
Issue reported in:

edit: this fixes the following problem when installing OpenMolcas-25.06-iomkl-2023a-DMRG-no-MPI.eb:

Configuring QCMaquis DMRG support:
-- External QCMaquis root specified at: /readonly/dodrio/apps/RHEL9/zen3-ib/software/QCMaquis/4.0.0-iomkl-2023a
-- Loading QCMaquis configuration from /readonly/dodrio/apps/RHEL9/zen3-ib/software/QCMaquis/4.0.0-iomkl-2023a/share/cmake/MAQUIS_DMRGConfig.cmake
CMake Error at /tmp/vsc40003/easybuild/OpenMolcas/25.06/iomkl-2023a-DMRG-no-MPI/easybuild_obj/External/qcmaquis/CMakeLists.txt:380 (get_target_property):
  get_target_property() called with non-existent target "GSL::gsl".

@github-actions github-actions Bot added the change label Oct 1, 2025
@pavelToman pavelToman changed the title fix MAQUIS_DMRGConfig.cmake used by OpenMolcas update QCMaquis-4.0.0-iomkl-2023a - fix MAQUIS_DMRGConfig.cmake used by OpenMolcas Oct 1, 2025
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pavelToman commented Oct 1, 2025

@boegelbot please test @ jsc-zen3

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boegelbot commented Oct 1, 2025

@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=24066 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24066 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 8103

Test results coming soon (I hope)...

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This was referenced Oct 1, 2025
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pavelToman commented Oct 1, 2025

Test report by @pavelToman
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4209.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/pavelToman/f3f17bb420fbb30c0f69856395a331ef for a full test report.

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boegelbot commented Oct 1, 2025

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 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/3016c6fe1f368eeaeba2009fde55c581 for a full test report.

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pavelToman commented Oct 1, 2025

Test report by @pavelToman
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4009.donphan.os - Linux RHEL 9.6, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 580.82.07, Python 3.9.21
See https://gist.github.com/pavelToman/72cb5938fb0f37124f4394dcc81e8b06 for a full test report.

boegel
boegel reviewed Oct 6, 2025
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Comment thread easybuild/easyconfigs/q/QCMaquis/QCMaquis-4.0.0-iomkl-2023a.eb
@github-actions github-actions Bot added change and removed update labels Oct 6, 2025
@boegel boegel changed the title update QCMaquis-4.0.0-iomkl-2023a - fix MAQUIS_DMRGConfig.cmake used by OpenMolcas add post install commands for QCMaquis 4.0.0 to fix MAQUIS_DMRGConfig.cmake used by OpenMolcas Oct 8, 2025
@boegel boegel added this to the next release (5.2.0?) milestone Oct 8, 2025
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boegel commented Oct 8, 2025

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3533.doduo.os - Linux RHEL 9.6, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.21
See https://gist.github.com/boegel/4074769cfa90db16ec628f16947797a1 for a full test report.

boegel
boegel approved these changes Oct 8, 2025
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lgtm

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boegel commented Oct 8, 2025

Going in, thanks @pavelToman!

@boegel boegel merged commit edf5cb0 into easybuilders:develop Oct 8, 2025
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