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recursive glob expansion of library files in GROMACS and convert lib_subdirs into a property#3641

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boegel merged 2 commits intoeasybuilders:5.0.xfrom
lexming:gromacs-recursive
Mar 12, 2025
Merged

recursive glob expansion of library files in GROMACS and convert lib_subdirs into a property#3641
boegel merged 2 commits intoeasybuilders:5.0.xfrom
lexming:gromacs-recursive

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@lexming lexming commented Feb 28, 2025

Minor changes for GROMACS easyblock:

  • bugfix: enable recursive glob expansion, otherwise the double star in the pattern doesn't do what it intends **
  • cleanup: convert lib_subdirs into a property that handles the population of list if library subdirs from wherever it is called

This PR has no effective changes on the resulting installation of existing GROMACS easyconfigs or their modules.

Can be tested with --module-only

@lexming lexming added this to the 5.0 milestone Feb 28, 2025
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lexming commented Feb 28, 2025

Test report by @lexming

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2023.3-foss-2023a.eb
  • SUCCESS GROMACS-2023.1-foss-2022a.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
login2.cerberus.os - Linux Rocky Linux 8.10, x86_64, Intel(R) Xeon(R) Gold 6126 CPU @ 2.60GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/lexming/59834540e4d750c7fd09e8db3532ae47 for a full test report.

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boegel commented Mar 12, 2025

Test report by @boegel

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2024.4-foss-2023b.eb
  • SUCCESS GROMACS-2024.4-foss-2023b-PLUMED-2.9.2.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
node3505.doduo.os - Linux RHEL 9.4, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.18
See https://gist.github.com/boegel/d9205f984a682fdbb7521ef44d7611be for a full test report.

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lgtm

@boegel boegel merged commit 0c5ded8 into easybuilders:5.0.x Mar 12, 2025
@lexming lexming deleted the gromacs-recursive branch March 12, 2025 23:01
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2 participants