Conference call notes 20220330

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Notes on the 194th EasyBuild conference call, Wednesday 30 Mar 2022 (08:00 UTC)

Attendees

Alphabetical list of attendees (XXX):

• Kenneth Hoste (HPC-UGent, Belgium)

• Simon Branford (Univ. of Birmingham, UK)

• Em Dragowsky (Case Western Reserve University, Ohio, US)

• Fotis Georgatos (EPFL, Switzerland)

• Jasper Grimm (University of York, UK)

• Adam Huffman (Big Data Institute, Oxford, UK)

• Filip Kružík (INUITS)

• Kurt Lust (Univ. of Antwerpen, Belgium + LUMI User Support Team)

• Sebastien Moretti (SIB, Switzerland)

• Alan O'Cais (CECAM)

• Mikael Öhman (Chalmers University of Technology, Sweden)

• Bart Oldeman (ComputeCanada)

• Jörg Saßmannshausen (Imperial College London, UK)

• Åke Sandgren (Umeå University, Sweden)

Agenda

• overview of recent developments
• Q&A

Recent developments

• release timeline
  • latest release: EasyBuild v4.5.3 (11 Feb 2022)
  • ETA next release: this week (most likely 31 March 2022)
• recent changes
  • framework
    • bug fixes
      • also print download instructions for extensions that use source_tmpl to specify name of source file (PR #3981)
      • ensure --review-pr can find dependencies included in PR (PR #3979)
    • enhancements
      • use 'zypper search -i' to check whether specified OS dependency is installed on openSUSE (PR #3973)
      • also try collecting AMD GPU info (via rocm-smi) for --show-system-info (PR #3978 + PR #3982)
    • changes
      • ...
  • easyblocks
    • bug fixes
      • set $NINJAFLAGS to make sure Ninja doesn't use all visible cores when building Qt5 (PR #2338)
        • doesn't make sense to do this outside of Qt easyblock, since $NINJAFLAGS is specific to Qt5
      • add guess for path to add to $MANPATH for intel-compilers (PR #2696)
      • change permissions of the Java build directory to avoid permission denied error (PR #2698)
      • also consider $MKLROOT/lib/pkgconfig for $PKG_CONFIG_PATH for imkl (PR #2701)
      • close log after installing Bundle component (PR #2702)
        • fixes leaking of log files across installations (framework issue #3533)
      • replace hardcoded /tmp to make sure that Bazel build respects $TMPDIR (PR #2703)
    • enhancements
      • build single-file shared libraries for imkl so it can be used as FlexiBLAS backend via $FLEXIBLAS_LIBRARY_PATH (PR #2694)
    • updates
      • ...
    • changes
      • ...
    • new software
      • ...
  • easyconfigs
    • over 50 easyconfig PRs merged since last conf call
    • bug fixes
      • add missing xxd build dependency for recent PLUMED versions (2.6.2, 2.7.x) (PR #14847)
      • fix GBprocesS easyconfig by switching to source tarball created using git_config (PR #15048)
      • fix installation of RDKit by using -DBoost_NO_BOOST_CMAKE=ON (PR #15051)
      • configure libffi 3.4.2 with --disable-exec-static-tramp to prevent segfaults (PR #15086)
      • fix grconvert build for Grace/5.1.25 with foss/2021a by adding libtirpc dependency + related patch (PR #15121)
      • clean up PSolver and futile easyconfigs and add dynamic libs (PR #15148)
    • enhancements
      • enable running of tests for MEME with gompi/2021b (PR #15191 + PR #15199)
    • (noteworthy) new software
      • see also overview at https://github.com/easybuilders/easybuild-easyconfigs/issues?q=is%3Amerged+label%3Anew
      • ONNX (PR #15158)
      • ont-remora (PR #15162)
      • skorch (PR #15175)
      • PyFrag (PR #15184)
      • SlamDunk (PR #15197)
    • noteworthy software updates
      • VTK v9.1.0 (PR #15172)
      • VirtualGL v3.0 (PR #15196)
    • changes
      • use EasyBuild hwloc in likwid and move to GCC/intel-compiler level due to Fortran modules (PR #15149)
• to merge/fix/tackle soon
  • framework
    • reported bugs / bug fixes
      • ...
    • enhancements
      • add end-to-end test for running EasyBuild in different Linux distros using containers (PR #3968)
        • using containers from easybuild-containers repo
    • changes
      • ...
  • easyblocks
    • bug reports/fixes
      • fix extension filter for Perl packages (PR #2699)
    • enhancements
      • enhance Clang easyblock to add support for building with AMDGPU offload (PR #2684)
    • updates
      • update Siesta EasyBlock to support GCC 10+ by adding -fallow-argument-mismatch Fortran compiler option (PR #2690)
    • new software
      • ...
    • changes
      • ...
  • easyconfigs
    • bug fixes
      • add patch to make PyTorch v1.10.0 detect CUDA-enabled OpenMPI when using UCX-CUDA (PR #14496)
      • R-4.1.2-foss-2021b.eb install failing (issue #15005)
        • includes some suggested changes w.r.t. PROJ + NLopt that we should apply?
        • to be tested in (fat?) container image
      • replace assertions by highlight in JIT tests to simple regex matches in PyTorch v1.10.0 tests (PR #15073)
      • installation of easybuild-easyconfigs fails because easybuild/easyconfigs/p/path.py is not a regular file (issue #3984)
        • similar (?) installation issues with pip reported at https://github.com/easybuilders/easybuild/issues/790
    • enhancements
      • ...
    • new software
      • see https://github.com/easybuilders/easybuild-easyconfigs/labels/new
      • MPItrampoline-based toolchain (WIP) (PR #14607)
      • VisIt (PR #15109)
      • SCGid (PR #15065)
    • 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?
      • PyTorch v1.11.0 (PR #15137)
      • CP2K v9.1 with foss/2021a (PR #15146) and intel/2021a (PR #15147)
    • changes
      • consider moving R to GCC level, splitting MPI extensions into a separate bundle (issue #15195)

Q&A

• ...