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Enhance NAMD easyblock to support NAMD v3.0#3494

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boegel merged 4 commits intoeasybuilders:developfrom
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Nov 6, 2024
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Enhance NAMD easyblock to support NAMD v3.0#3494
boegel merged 4 commits intoeasybuilders:developfrom
maxim-masterov:develop

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@maxim-masterov maxim-masterov commented Oct 23, 2024 •
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NAMD-3.0 depends on charm-8.0.0 that uses Automake. The 'configure' file was removed in favour of 'configure.ac'.

@maxim-masterov maxim-masterov mentioned this pull request Oct 23, 2024
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ppomorsk added a commit to ComputeCanada/easybuild-easyblocks that referenced this pull request Oct 31, 2024
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Update namd.py for NAMD 3
5fcef05 
Add support for charm-8.0.0 bundled with NAMD 3 - code from easybuilders#3494
@ppomorsk ppomorsk mentioned this pull request Oct 31, 2024
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bartoldeman pushed a commit to ComputeCanada/easybuild-easyblocks that referenced this pull request Oct 31, 2024
@ppomorsk @bartoldeman
Update namd.py for NAMD 3
c505a5d 
Add support for charm-8.0.0 bundled with NAMD 3 - code from easybuilders#3494
@boegel boegel added the update label Nov 6, 2024
@boegel boegel added this to the release after 4.9.4 milestone Nov 6, 2024
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boegel approved these changes Nov 6, 2024
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lgtm

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boegel commented Nov 6, 2024

@boegelbot please test @ jsc-zen3
EB_ARGS="NAMD-2.14-foss-2022a-mpi.eb NAMD-2.14-foss-2023a-mpi.eb"

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boegelbot commented Nov 6, 2024

@boegel: 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=3494 EB_ARGS="NAMD-2.14-foss-2022a-mpi.eb NAMD-2.14-foss-2023a-mpi.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3494 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 5196

Test results coming soon (I hope)...

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boegelbot commented Nov 6, 2024

Test report by @boegelbot

Overview of tested easyconfigs (in order)

  • SUCCESS NAMD-2.14-foss-2022a-mpi.eb
  • SUCCESS NAMD-2.14-foss-2023a-mpi.eb

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/8e439673e04b5aa8e97abf99c02f5821 for a full test report.

@boegel boegel merged commit 5092c2d into easybuilders:develop Nov 6, 2024
@boegel boegel modified the milestones: release after 4.9.4, 5.0.0 Mar 18, 2025
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