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Conference call notes 20230329

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Kenneth Hoste edited this page Mar 29, 2023 · 7 revisions

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Notes on the 219th EasyBuild conference call, Wednesday 29 March 2023 (08:00 UTC)

Attendees

List of attendees (11):

  • Simon Branford (Univ. of Birmingham, UK)
  • Alex Domingo (Vrije Universiteit Brussel, Belgium)
  • Frank Everdij (TU Delft, Netherlands)
  • Kenneth Hoste (HPC-UGent, Belgium)
  • Kurt Lust (UAntwerpen, Belgium + LUMI User Support Team)
  • Sebastien Moretti (SIB, Switzerland)
  • Jurij Pečar (EMBL, Germany)
  • Jörg Saßmannshausen (Imperial College London, UK)
  • Åke Sandgren (Umeå University, Sweden)
  • Alain van Hoof (TU Eindhoven, Netherlands)
  • Lars Viklund (Umeå University, Sweden)

Agenda

  • overview of recent developments
  • Q&A

Recent developments

  • release timeline
    • latest release: EasyBuild v4.7.1 (20 Mar 2023)
    • ETA next release (EasyBuild v4.7.2?): mid April 2023
  • recent changes
    • docs
      • add light theme + support for switching between dark/light theme (PR #117)
      • add temporary invitation to fill out EasyBuild User Survey to landing page (PR #126)
      • updates auto-generated docs + release notes for EasyBuild v4.7.1 (PR #127, PR #128, PR #129)
    • framework
      • bug fixes
        • ...
      • enhancements
        • add support for modunloadmsg easyconfig parameter (PR #4223)
        • add default download timeout (PR #4226)
      • changes
        • ...
    • easyblocks
      • bug fixes
      • enhancements
        • enhance Python easyblock to create non-versioned symlink for python-config + check for bin/python and bin/python-config in sanity check (PR #2904)
      • updates
        • fix TensorFlow easyblock for new versions of Bazel & TensorFlow (PR #2854)
      • changes
        • ...
      • new software
        • ...
    • easyconfigs
      • ~50 easyconfig PRs were merged since last conf call
      • bug fixes
        • specify -DPython_ROOT configure option for GDAL 3.6.2 to make sure that Python dependency is used (PR #17560)
        • fix CodAn bin/* executable permissions for all users (PR #17607)
        • upgrade traitlets, ipywidgets, and widgetsnbextension + downgrade jupyterlab_widgets extensions in IPython v8.5.0 to fix known issues #17612 (PR #17612)
      • enhancements
        • add Devel::Size extension to recent Perl easyconfigs (PR #17246)
        • add missing OpenJPEG dependency for recent GDAL versions (PR #17599)
      • (noteworthy) new software
        • PyTorch-bundle v1.12.1 (PR #17540)
          • maybe PyTorch-extensions is a better name?
        • CellOracle (PR #17507)
        • DensPart (PR #17473)
        • DiCE-ML (PR #17591)
        • Giotto-Suite (PR #17207)
        • M3GNet (PR #17555)
        • Raven (PR #15833)
        • are other sites also seeing explosion in software installation requests?
          • yes, due to bioinfo + AI
          • @ LUMI policy is changing so not all requests are tackled by support team anymore
          • @ BEAR users are encouraged to install Python packages they need in a virtual environmnet on top of centrally provided modules (like PyTorch, TensorFlow, SciPy-bundle, ...)
      • noteworthy software updates
      • changes
        • ...
  • work in progress
    • docs
    • framework
      • reported bugs / bug fixes
        • Python packages are being installed to local/lib/python*/dist-packages due to tweaks to sysconfig.py in OS (issue #4128)
        • fix typo in condition guarding installation of GitHub token in CI workflow to run unit tests (PR #4216)
          • to fix tests that require GitHub token are always skipped in CI due to silly typo in GitHub Actions workflow (issue #4214)
          • work-in-progress because using $GITHUB_TOKEN that is provided by default doesn't seem to be working...
        • fix --check-github as gist url now includes username (PR #4231, fixes issue #4230)
      • enhancements
      • changes
        • ...
      • PRs for EasyBuild 5.0 (to 5.0.x branch)
        • remove support for Python 2 and 3.5 (PR #4229)
    • easyblocks
      • bug reports/fixes
        • fix finding of failed tests in output of PyTorch test step (PR #2859)
        • fix for imkl-FFTW when building with Intel OneAPI compilers and RPATH linking (PR #2912, see also issue #2910)
        • custom RPATH sanity check for Go packages that doesn't actually check for an RPATH section in the binary (PR #2913)
        • OpenSSL easyconfig fails to build with various python3 versions (easybuild issue #864)
      • enhancements
        • Fail out if the MATLAB install key is not set (PR #2905)
        • inform users that gpu package (instead of kokkos) is used for LAMMPS (PR #2906)
      • updates
        • update ESMF easyblock for versions >= 8.4, due to changed structure and naming of their Python bindings (PR #2875)
        • Update IPP easyblock for versions > 2021 (PR #2909)
      • new software
        • custom easyblock for RAxML (PR #2180)
        • new generic easyblock for installing Rust crates with cargo (PR#2902)
      • changes
        • ...
    • easyconfigs

Q&A

  • testing of VASP/FHI-aims easyconfig PRs
    • do any maintainers have a license that allows for this?
    • HPC license for VASP is free - doesn't even require having users that pay for VASP
    • Jörg is in touch with the VASP team to see what would be possible
    • similar issue with FHI-aims (but license is free for academics)
  • "feature-full" PETSc
    • see https://github.com/easybuilders/easybuild-easyconfigs/pull/15519
    • enables many features makes sense, as long as it doesn't cause trouble
    • tradeoff between keeping installation easy (incl. not having too many dependencies) vs supporting all bells and whistles
    • should try and assess whether those features are actually useful
    • maybe we should reach out to PETSc developers to see what makes most sense in terms of "default" configuration for PETSc?
  • EasyBuild User Meeting 2023
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