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Conference call notes 20220525

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Kenneth Hoste edited this page Jul 6, 2022 · 5 revisions

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Notes on the 198th EasyBuild conference call, Wednesday 25 May 2022 (08:00 UTC)

Attendees

Alphabetical list of attendees (11):

  • Simon Branford (Univ. of Birmingham, UK)
  • Alex Domingo (Vrije Universiteit Brussel, Belgium)
  • Jasper Grimm (University of York, UK)
  • Kenneth Hoste (HPC-UGent, Belgium)
  • Adam Huffman (Big Data Institute, Oxford, UK)
  • Kurt Lust (Univ. of Antwerpen, Belgium + LUMI User Support Team)
  • Jörg Saßmannshausen (Imperial College London, UK)
  • Jorge Guerra (Universidad Politécnica de Madrid, Spain)
  • Sebastien Moretti (SIB, Switzerland)
  • Jurij Pečar (EMBL, Germany)
  • Åke Sandgren (Umeå University, Sweden)

Agenda

  • overview of recent developments + outlook to next EasyBuild release
  • progress on 2022a update of common toolchains
  • Q&A

Recent developments

  • release timeline
    • latest release: EasyBuild v4.5.4 (31 March 2022)
    • ETA next release: ASAP
  • recent changes
    • framework
      • bug fixes
        • ...
      • enhancements
        • ...
      • changes
        • ...
    • easyblocks
      • bug fixes
        • ...
      • enhancements
        • enhance Clang easyblock to add support for building with AMDGPU offload (PR #2684)
      • updates
        • update ABAQUS easyblock for ABAQUS 2022 (PR #2716)
      • changes
        • ...
      • new software
        • ...
    • easyconfigs
  • to merge/fix/tackle soon
    • framework
      • reported bugs / bug fixes
        • ...
      • enhancements
        • add Generation module naming scheme (PR #3547)
        • update prepare_rpath_wrappers to enable wrapper shipping with a module (WIP) PR #4003
          • see also companion PR for GCC easyblock (PR #2638)
        • time to switch to icx/icpx for Intel C/C++ compilers (issue #4009)
      • changes
        • ...
    • easyblocks
      • bug reports/fixes
        • fix extension filter for Perl packages (PR #2699)
      • enhancements
        • reduce the number of command line args for CMake configure (PR #2514)
        • enhance SuperLU easyblock to support building on top of FlexiBLAS (PR #2722)
      • updates
        • update LAMMPS easyblock for LAMMPS/29Oct20 (PR #2213)
        • update sanity check in OpenMPI easyblock to support OpenMPI v5.0.0 (PR #2709)
        • update TensorFlow easyblock for version 2.8.0 (PR #2723)
      • new software
        • ...
      • changes
        • ...
    • easyconfigs
      • still over 600 open easyconfig PRs, we're way overdue a significant cleanup round...
      • bug fixes
        • add hwloc dependency to recent tbb easyconfigs (PR #15294)
        • fix RepeatMasker-4.1.2-p1 easyconfig by moving the database configure step to be after installation (PR #15280)
        • OpenMPI 4.1.1: patch and build --with-cuda=internal (PR #15528)
      • enhancements
        • ...
      • new software
      • noteworthy software updates
        • RoseTTAFold v1.0.0 (PR #13795)
        • TensorFlow v2.7.1 (WIP) (PR #14990)
          • failing tests are for new features of TensorFlow
          • ignore these failing tests for now, report upstream
        • hipSYCL v0.9.2 (PR #15074)
        • Qt6 (PR #15096)
        • AlphaFold v2.2.0 (PR #15129)
          • failing jax tests on A100?
          • Sam: easy way out, just use older jax version that is still supported
        • PyTorch v1.11.0 (PR #15137)
        • CP2K v9.1 with foss/2021a (PR #15146) and intel/2021a (PR #15147)
        • SciPy-bundle v2022.05 w/ Python 3.10.4 w/ intel/2022.05 (PR #15523)
      • changes
        • ...

2022a update of common toolchains

  • see (2022a project](https://github.com/easybuilders/easybuild-easyconfigs/projects/4) in easyconfigs repo
  • GCC 11.3.0 as base (see merged PR #15311)
    • with ld.bfd as default linker (rather than ld.gold, which is no longer actively maintained)
    • see easyblocks PR #2711
  • foss/2022a:
    • GCC 11.3.0 (vs 11.2.0 in foss/2021b)
    • latest OpenMPI 4.x: v4.1.4 (PR #15426)
      • (vs 4.1.1 in foss/2021b)
      • not going for OpenMPI 5.0.0, too big of a change
      • (still) awaiting final release of OpenMPI v4.1.4
      • on top of UCX-1.12.1 (PR #15451) + PMIx v4.1.2 + libfabric v1.15.0 (PR #15456)
    • latest FlexiBLAS/OpenBLAS(/BLIS) (see PR #15399)
      • FlexiBLAS v3.1.3 (vs 3.0.4 in foss/2021b)
        • with OpenBLAS + BLIS backends
        • OpenBLAS v0.3.20 (vs 0.3.18 in foss/2021b)
        • BLIS v0.9.0 (vs 0.8.1 in foss/2021b)
    • FFTW: 3.3.10 (same as in foss/2021b) (PR #15406)
      • split up in "serial" FFTW and FFTW.MPI
      • requires small change in framework
    • ScaLAPACK: 2.2.0 (update from 2.1.0 vs foss/2021b)
  • intel/2022a
  • Python 3.10.4 (PR #15390)
  • software to test on top of candidate versions for foss/2022a and intel/2022a:
    • SciPy-bundle, CP2K, OpenFOAM, ...
    • SciPy-bundle v2022.05 w/ Python 3.10.4 w/ intel/2022.05 (PR #15523)
    • Jasper: relatively easy update, no problems with latest numpy/scipy/pandas on top of Python 3.10

Q&A

  • EasyBuild/EESSI @ Biohackathon (https://biohackathon-europe.org)
  • EasyBuild @ ISC'22
    • EasyBuild tutorial on Sunday
    • presentations on EESSI at ISC exhibit (Microsoft)
    • organise social event (group dinner?)
    • what should we ask from vendors?
    • should create #isc22 channel in Slack to make it easy to sync with people attending at ISC'22
  • Jörg: working on FreeFEM, triggered PR for SuperLU easyblock
    • cfr. PR #15537
    • working on providing easyconfig files for stuff that's being downloaded
    • how far should we go?
      • should we try to provide all optional dependencies?
    • (long) test step: in easyconfig or not?
      • should we move some of those tests to ReFrame?
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