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add missing Autotools build dependency + add source URL for NAMD 3.0.1#23979

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smoors merged 1 commit intoeasybuilders:developfrom
arielzn:20250923164911_new_pr_NAMD301
Oct 13, 2025
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add missing Autotools build dependency + add source URL for NAMD 3.0.1#23979
smoors merged 1 commit intoeasybuilders:developfrom
arielzn:20250923164911_new_pr_NAMD301

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@arielzn arielzn commented Sep 23, 2025 •
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(created using eb --new-pr)

Pushing this with some fixes.

The current ec on the repo is missing Autotools as builddep, so it fails with Error> autoconf and automake are not installed on a machine with minimal installed OS pkgs.

Also the patch NAMD-3.0_fix_hwloc_build.patch seems relevant still as the same charm v8.0.0 as in NAMD v3.0 is included.

I'm also specifying the correct source_url for v3.0.1 tarball as it's done on previous easyconfigs.

@arielzn arielzn changed the title NAMD 3.0.1 w/ CUDA - add missing Autotools buildep and provide source_url {chem}[foss/2024a] NAMD 3.0.1 w/ CUDA - add missing Autotools buildep and provide source_url Sep 23, 2025
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lgtm, i don't have NAMD access, i would appreciate a build report.

@Micket Micket added the bug fix label Sep 23, 2025
@Thyre Thyre added the 2024a issues & PRs related to 2024a common toolchains label Sep 23, 2025
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arielzn commented Sep 24, 2025

Test report by @arielzn
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
lyra-l02 - Linux Rocky Linux 9.5, x86_64, QEMU Virtual CPU version 2.5+, 1 x NVIDIA NVIDIA RTX 6000 Ada Generation, 570.124.06, Python 3.9.21
See https://gist.github.com/arielzn/3774a187f16309c9478a5502dc5144ca for a full test report.

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arielzn commented Sep 24, 2025

@Micket thanks for reviewing. i've submitted a report.

but note that the way the source_urls is defined this can be tested anywhere, see for instance #21732 which is the ec I'm version bumping here. of course a CUDA device is needed for this one, on the target test node.

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smoors commented Oct 13, 2025

@boegelbot please test @ jsc-zen3-a100

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boegelbot commented Oct 13, 2025

@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=23979 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23979 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 8319

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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boegelbot commented Oct 13, 2025

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 580.95.05, Python 3.9.21
See https://gist.github.com/boegelbot/3bfb76bba846b54d7d381dacaa4d9c3b for a full test report.

@smoors smoors added this to the next release (5.2.0?) milestone Oct 13, 2025
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lgtm

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smoors commented Oct 13, 2025

Going in, thanks @arielzn!

@smoors smoors merged commit 24a3425 into easybuilders:develop Oct 13, 2025
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@boegel boegel changed the title {chem}[foss/2024a] NAMD 3.0.1 w/ CUDA - add missing Autotools buildep and provide source_url add missing Autotools build dependency + add source URL for NAMD 3.0.1 Dec 19, 2025
@boegel boegel added enhancement and removed change labels Dec 19, 2025
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