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Conference call notes 20251119

Kenneth Hoste edited this page Nov 19, 2025 · 1 revision

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Notes on the 283rd EasyBuild conference call, Wednesday 19 Nov 2025 (16:00 UTC / 17:00 CET)

Attendees

List of attendees (14):

  • Sebastian Achilles (JSC, Germany)
  • Simon Branford (Univ. of Birmingham, UK)
  • Jorge Delgado Guerrero (University of Luxembourg)
  • Jasper Grimm (University of York, UK)
  • Kenneth Hoste (HPC-UGent)
  • Adam Huffman (University of Oxford, UK)
  • Georgios Kafanas (University of Luxembourg)
  • Kurt Lust (UAntwerpen & LUMI User Support Team)
  • Vladislav Mogilev (Univ. of Birmingham, UK)
  • Sébastien Moretti (SIB, Switzerland)
  • Mikael Öhman (Chalmers University of Technology, Sweden)
  • Jan Reuter (JSC, Germany)
  • Jörg Sassmannhausen (Imperial College London)
  • Cintia Willemyns (Vrije Universiteit Brussel, Belgium)

Agenda

  • overview of recent developments
  • update of common toolchains
  • Q&A

Recent developments

  • latest EasyBuild release: EasyBuild v5.1.2 (26 Sept 2025)
  • next (stable) EasyBuild release: EasyBuid v5.2.0 (ETA: ASAP)
    • incl. support for LLVM-based toolchain, NVHPC toolchain, etc.

News

Merge sprints

  • future easyconfigs merge sprints planned:
    • Mon 15 Dec 2025
    • Mon 16 Feb 2026
    • Mon 13 Apr 2026
    • Mon 15 Jun 2026
    • Mon 17 Aug 2026
    • aiming for semi-fixed schedule every other month: 3rd Monday in even months

Merged PRs

(changed made in PRs marked with * are included latest EasyBuild stable release)

  • blog/docs (merged PRs)

    • ...
  • framework (merged PRs)

    • bug fixes
      • various fixes for setting up build environment by toolchain mechanism, relevant when using --search-path-cpp-headers=include_paths
        • take into account location of header files of dependencies in toolchain method that defines search path for header files in build environment (PR #5041)
        • also pick up on toolchain components in Toolchain._add_dependency_variables (PR #5042 + PR #5048)
    • enhancements
      • Add runtime_only options to EasyConfig.dependency_names method (PR #5044)
      • Remove superflous module list call in ModulesTool.load (PR #5046)
    • changes
      • ...
    • code cleanup
      • Enable flake8-comprehension code style check and fix issues (PR #5043)
    • CI/test suite
      • Add decorator to ignore PR test failures due to rate limit (PR #5019)
  • easyblocks (merged PRs)

    • bug fixes
      • use "nvcc --version" to determine default CUDA version in NVHPC if not present (PR #3924)
    • enhancements
      • Show summary of relevant LLVM test failures (PR #3962)
    • updates
      • Add support for STAR-CCM+ installs with .aol installer (PR #3510)
      • Update Mathematica easyblock to support versions > 14.1 (PR #3707)
    • changes
      • ...
    • new
      • ...
    • code cleanup
      • ...
    • CI
      • ...
  • easyconfigs (merged PRs)

    • ~120 easyconfig PRs were merged since last conf call \o/
    • bug fixes/reports
      • add (back) patch to make sure environment variables are defined for RStudio-Server v1.2.1335 terminal sessions terminal sessions (PR #)
      • add patch with workaround for Arm SVE512 test failure to GROMACS 2024+2025 easyconfigs (PR #24548)
      • add patch to fix integer overflow bug in scikit-bio v0.6.2 (PR #24233)
      • add patch for mctc-lib v0.5.0 to make mstore work (PR #24596)
      • add patch for double precision SVE bug to GROMACS 2024.1 easyconfig (PR #24602)
      • add patch to update sse2neon.h in RAxML 8.2.13 sources (PR #24627)
    • enhancements
      • ...
    • (noteworthy) new software
      • ...
    • noteworthy software updates
      • ...
    • cleanup
      • ...
    • changes
      • use generic version of RAxML v8.2.13 as dependency for bcgTree and Parsnp (PR #23975)

Open (active) PRs

  • blog/docs (open PRs + issues)

    • ...
  • framework (open PRs + issues)

    • bugs
      • Building easyconfigs with many extensions is much slower with EasyBuild 5.x than with EasyBuild 4.x (issue #5052)
        • significant slowdown when installing lots of extensions
        • impact of resetting environment for every extension (framework PR #5052)
        • loading modules for dependencies in one go would probably massively improve this
          • there's quite a bit of unload activity, but why?!
    • enhancements
      • new LLVM based toolchain (PR #4914)
      • make EasyBuild plugin-able through entrypoints (PR #4918)
      • make NVHPC a full toolchain with nvidia-compilers, NVHPCX and NVBLAS (PR #4927)
      • click CLI wrapper around normal CLI (PR #4961)
      • Add environment variable for profiling EasyBuild (PR #5040)
      • Add --debug-module-cmds option (PR #5045)
      • Add backtrace to logged exception (PR #5047)
      • add support both $VAR and ${VAR} variable formats in modextravars (PR #5049)
      • support for additional templates
    • code cleanup
      • ...
    • changes
      • Deprecate support for running EasyBuild with Python < 3.9 (PR #4966)
    • CI/test suite
      • Remove duplication in toy-build tests (PR #5050)
  • easyblocks (open PRs + issues)

    • bug fixes/reports
      • fix search_file for path configuration files in PythonBundle and PythonPackage (PR #3975)
    • enhancements
      • Add test for PyTorch test-results (XML files) parsing (PR #3803)
      • update binutils easyblock to handle libzstd in binutils 2.40+ (PR #3966)
      • enhance LLVM easyblock to allow control over $LLVM_PARALLEL_LINK_JOBS (PR #3971)
        • to help deal excessive memory requirements when building LLVM, see also issue #3970
      • enhance GROMACS easyblock to provide more control over building gmxapi Python package (PR #3982)
      • enhance GROMACS easyblock to improve control over PLUMED support (native vs. patching) (PR #3984)
      • honor preconfigopts, buildopts and pretestopts in HPCG easyblock (PR #3986)
      • Implement merging Cargo.toml file with workspace file (PR #3988)
      • Improve Mathematica easyblock to support license server configuration and version-specific executable names (PR #3991)
    • updates
      • Update CP2K easyblock for v2024 and v2025 (PR #3892)
      • Update LAMMPS easyblock: v2025 fix + extra tests (PR #3894)
      • Update jaxlib easyblock for jax 0.6.2 with CUDA-12.6.0 (PR #3951)
      • enhance GROMACS easyblock to add support for optarch X86-64-V? notation (PR #3981)
      • Update GAMESS easyblock for 20240715-R2 (PR #3990)
      • Update WRF easyblock for Intel compilers >= 2024 (icx, ...) (PR #3992)
    • changes
      • Make CargoPythonPackage the default class for extensions/components of CargoPythonBundle (PR #3993)
    • code cleanup
      • Enable flake8-comprehension code style check and fix issues (PR #3989)
    • new easyblocks
      • add custom easyblock for Kokkos (PR #3893)
      • add custom easyblock for QEMU (PR #3976)
      • add custom easyblock for pocl (PR #3978)
  • easyconfigs (open PRs + issues)

    • bug fixes/reports
      • fix python-igraph easyconfigs to actually use igraph dependency rather than build one (PR #24288)
    • enhancements
      • ...
    • (noteworthy) new software
      • ...
    • software updates
      • PyTorch v2.3.0 w/ foss/2023b + CUDA 12.4.0 (PR #23553)
      • PyTorch v2.6.0 w/ foss/2024a + CUDA 12.6.0 (PR #23433)
      • PyTorch v2.7.1 w/ foss/2024a + CUDA 12.6.0 (PR #23923)
      • CP2K v2025.2 w/ foss/2025a (PR #23696)
      • CUDA 13.0.1 (PR #24631
      • [foss/2025a] R-bundle-Bioconductor v3.22 w/ R 4.5.1 (PR #24626)
    • changes
      • ...

LLVM toolchain

  • cfr. framework PR #4914
  • Bart noticed changes needed for FlexiBLAS
    • relevant when FlexiBLAS wants to MKL as backend along with LLVM compiler
  • mark LLVM toolchain as experimental?
  • Jan focused on 2025b toolchain
    • problem with OpenBLAS fixed, see https://github.com/OpenMathLib/OpenBLAS/issues/5532
    • Jan tested: lfoss, GROMACS, HPL, HPCG, MUST, Score-P
    • Davide tested QuantumESPRESSO
      • patch was needed for LLVM to fix Fortran part of HDF5
    • (something else that Davide tested)
  • problems on Grace systems are fixed since today
  • Jan saw issues with SciPy-bundle on Zen4 & Grace
    • failing tests for numpy/scipy, issue opened
    • same problem hit by Mikael with GCC?
  • issues with LLVM 20.x
    • fixed in LLVM 21.x, hard to backport
  • Bart starting playing with LLVM 21.x
    • OpenBLAS built with LLVM 21.x on Intel CPUs worked fine

Common toolchains

2026a

  • ETA early 2026
  • will likely use GCC 15.x as base...

Q&A / other

  • Georgios: FEniCS (PR #23838)
    • see also Jörg PR for DOLFIN-X (PR #24393)
      • should be reworked according to the approach in PR #23838, given the input from the FEniCS developers in there...
  • Jörg: Censo/CREST
    • downloading of stuff during installation
    • they're not using latest version of what they require
    • => could use Bundle with components?
      • or only use build dependencies + static linking
  • Jörg: different executable names when using CMake vs Meson for some projects...

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