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Conference call notes 20250827

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Kenneth Hoste edited this page Aug 27, 2025 · 1 revision

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Notes on the 277th EasyBuild conference call, Wednesday 27 Aug 2025 (15:00 UTC / 17:00 CEST)

Attendees

List of attendees (16):

  • Simon Branford (Univ. of Birmingham, UK)
  • Alex Domingo Alex Domingo (Vrije Universiteit Brussel, Belgium)
  • Em Dragowsky (Case Western Reserve University, Ohio, US)
  • Davide Grassano (CECAM, Switzerland)
  • Jasper Grimm (University of York, UK)
  • Leonardo Honfi Camilo (Wageningen University, The Netherlands)
  • Kenneth Hoste (HPC-UGent, Belgium)
  • Georgios Kafanas (University of Luxembourg)
  • Mikael Öhman (Chalmers University of Technology, Sweden)
  • Bart Oldeman (McGill, CQ, Digital Research Alliance Canada
  • Jure Pečar (EMBL, Germany)
  • Jan Reuter (JSC, Germany)
  • Farah Salhany (Concordia University, Canada)
  • Jörg Saßmannshausen (Imperial College London, UK)
  • Helena Vela (Do It Now)
  • Carlos (Concordia University, Canada)

Agenda

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

Recent developments

  • latest EasyBuild release: EasyBuild v5.1.1 (6 July 2025)
  • next (stable) EasyBuild release: EasyBuid v5.1.2 (ETA: end of Aug'25)

News

  • ...

Merge sprints

  • high-level overview of impact from last merge sprint (20250818)
    • ambitious goal was to dive below 500 open easyconfig PRs (which didn't happen)
      • we did merge/close over 100 PRs in a single day!
    • for future merge sprints, we should set alternate/more realistic goals
  • deprecating the 2022a toolchain generation (because 2025b toolchains were defined) did create a significant amount of low-hanging fruit again...
  • future easyconfigs merge sprints planned:
    • Mon 13 Oct 2025
    • Mon 15 Dec 2025
    • Mon 16 Feb 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
      • Fix f-string in rpath check and skip check for linked libs on symlinks (PR #4975)
    • enhancements
      • Show readable error message when applying patch without (extracted) source (PR #4738)
      • Check module extensions support within Tcl modulefiles (PR #4978)
      • Handle post_install_patches and post_install_msgs for extensions (PR #4980)
      • make RPATH wrapper script not add RPATH (linking) flags when -c flag specified (PR #4981)
    • changes
      • Disable module extensions for EnvModules for the moment (PR #4985)
    • code cleanup
      • ...
    • CI/test suite
      • ...

  • easyblocks (merged PRs)

    • bug fixes
      • remove use of deprecated verbose option in build_step methods (PR #3856)
      • remove duplicated output of test command from PythonPackage easyblock (PR #3859)
      • Only consider explicit dependencies in LLVM easyblock (PR #3881)
      • Disable LLVM OpenMP tests using Thread sanitizer if requested (PR #3883)
      • fix ELPA easyblock to not pass sm80 configure flag for newer NVIDIA GPUs (PR #3886)
      • Fix sanity check step of LLVM by loading binutils as extra module (PR #3899)
    • enhancements
      • enhance custom easyblock for NCCL so it defines $NCCL_HOME in generated module file (PR #3782)
      • enhance LAMMPS easyblock (PR #3784)
      • update torchvision easyblock for libwebp support (PR #3882)
      • Avoid writes to $HOME from Triton during PyTorch tests by setting $TRITON_HOME (PR #3876)
      • Allow oversubscription for FFTW tests, also for OpenMPI-5.X onwards (PR #3884)
      • enhance custom easyblock for SuperLU to allow oversubscription when running tests (PR #3885)
    • updates
      • update ORCA easyblock for version 6.1.0 (PR #3796)
    • changes
      • ...
    • new
      • bring back easyblock for ipp and update it for EasyBuild 5.0+ (PR #3890)
    • CI
      • ...

  • easyconfigs (merged PRs)

    • ~100 easyconfig PRs were merged since last conf call
    • bug fixes/reports
      • add patch to enable installing GLib typelibs for GObject-Introspection 1.80.1 (PR #22309)
      • add patch to fix VTK HDF5 mangling in Paraview 5.12.0 (PR #22501)
    • enhancements
      • also build static libraries of Abseil (PR #22805)
    • (noteworthy) new software
      • ...
    • noteworthy software updates
    • cleanup
      • ...
    • changes
      • use minimal Graphviz as dependency for MUST v1.10.0 + also install prebuilds (PR #23308)

Open (active) PRs

  • blog (open PRs + issues)

  • docs (open PRs + issues)

    • there still are some gaps in documentation that covers changed in EasyBuild 5.0.0...

  • framework (open PRs + issues)

    • bugs
      • add test for passing command as list of strings to run_shell_cmd (WIP PR #4977)
      • Module extension and actual module sharing same name but correspond to different software (issue #4983)
    • enhancements
      • try to empty install dir if removing it fails (PR #4932)
        • useful when install dir a directory that is bind mounted in a container (since then it can't be removed)
      • on hold until after EasyBuild v5.1.2 release:
        • implementing a new LLVM based toolchain (PR #4914)
        • proposed changes to 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)
    • code cleanup
      • ...
    • changes
      • Don't log variables (un)set when cleaning up fake module (PR #4942)
      • use python3 instead of hard-coding the path to python executable path in RPATH wrapper scripts (PR #4984)
      • change ModulesTool.load to not prepend path to $MODULEPATH if that path is already listed in $MODULEPATH (PR #4987)
      • on hold until after EasyBuild v5.1.2 release:
        • Deprecate support for running EasyBuild with Python < 3.9 (PR #4966)

  • easyblocks (open PRs + issues)

    • bug fixes/reports
      • Explicitly set LAPACK/BLAS to FlexiBLAS if present in OpenCV (PR #3874)
      • Potentially wrong cblas.h in OpenBLAS installations with 64bit support (issue #3872)
        • causes trouble with OpenCV (without fix in PR #3874)
      • HPCC easyblock is broken after changing to super() call, since it intentionally used to skip the HPL checks (issue #3889)
    • enhancements
      • Add test for PyTorch test-results (XML files) parsing (PR #3803)
      • add support to Python easyblock for conditionally adding patches when EasyBuild is configured to filter $LD_LIBRARY_PATH (PR #3860)
      • Allow postinstall patches for bundles (PR #3887)
      • allow bypass of update_amber in custom easyblock for Amber/AmberTools (PR #3901)
      • add custom easyconfig parameter for LLVM to ignore timed out tests (PR #3903)
    • updates
      • Update Mathematica easyblock to support versions > 14.1 (PR #3707)
      • Update jaxlib easyblock for jax/jaxlib v0.6.2 (PR #3852)
      • Update CP2K easyblock for v2024 and v2025 (PR #3892)
      • Update LAMMPS easyblock: v2025 fix + extra tests (PR #3894)
      • update Mesa easyblock to remove osmesa part of the sanity check, since that's removed from Mesa 25.1 onwards (PR #3896)
      • Changes to LLVM easyblock required for LLVM 21 (PR #3902)
    • changes
      • clean installation directory instead of hard removing it in various easyblocks (PR #3816)
    • code cleanup
      • ...
    • new easyblocks
      • add custom easyblock to build & install ROCm components (WIP PR #3861)
      • New EasyBlock for ROCm-LLVM (PR #3823)
      • new easyblock for Kokkos (PR #3893)

  • easyconfigs (open PRs + issues)

    • bug fixes/reports
      • ...
    • enhancements
      • ...
    • (noteworthy) new software
      • ROCm-LLVM v6.4.1 (PR #23304)
        • tested extensively by Jan, ready for review/merge
      • Add easyconfigs for ROCm 6.4.1 using ROCm-LLVM toolchain (PR #23542)
    • software updates
      • PyTorch v2.3.0 w/ foss/2023b + CUDA 12.4.0 (PR #23553)
        • should be ready to merge
      • PyTorch v2.6.0 w/ CUDA 12.6.0 (PR #23433)
        • some trouble with Triton version for this
      • CP2K v2025.2 w/ foss/2025a (PR #23593)
      • WRF 4.7.1, WPS 4.6.0 w/ foss/2025a (PR #23638)
      • GROMACS v2025.2 (PR #23566)
    • changes
      • ...

Common toolchains

2025b

  • foss/2025b + intel/2025b defined, easyconfigs will be included in upcoming EasyBuild v5.1.2 release
  • lots of relevant easyconfig PRs merged already
  • CMake 4.x is trouble for some things, so have to opt-in to CMake 3.x (x265, magma)
  • would be interesting to use JSC approach w.r.t. OpenGL
  • seems like we'll be able to use standard LLVM as dependency for llvmlite (required for numba)

2026a

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

Q&A / others

  • Mikael is looking for feedback on his LSP server for EasyBuild
  • discussion on avoiding conflicts in extension names
    • related to issue #4983
    • we could be more strict going forward, good example is typing-extensions
  • Amber(Tools) patches mirroring?
Mirrors
If you would like to download Amber patches from another website or even a folder on a local filesystem, you can use the --amber-updates and --ambertools-updates command-line flags to specify a particular web address (must start with http://) or a local folder (use an absolute path). You can use the --reset-remotes command-line flag to erase these settings and return to the default Amber locations on
https://ambermd.org.
If you set up online mirrors and never plan on connecting directly to http://ambermd.org, you can change the web address that update_amber attempts to connect to when it verifies an internet connection using the --internet-check command-line option
  • support for installing BLIS with also 64-bit integers?
    • requires a bunch of renaming, "fat" installations not supported with ensuring there's no name clashes
    • renaming of libraries can be done via build option
  • PyTorch working group
    • make it less painful to keep up with PyTorch versions
    • JSC is installing pre-built wheels
      • see for example here
    • relax our requirements for the PyTorch test suite?
  • Serguei's ORCA easyconfig PR #22136
    • should be synced with develop to re-trigger CI
    • seems ready for review/testing
    • missing xtb dependency?
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