Conference call notes 20200219

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Notes on the 142nd EasyBuild conference call, Wednesday Feb 19th 2020 (10:00 - 11:00 CET)

Attendees

Alphabetical list of attendees (7):

• Miguel Dias Costa (Univ. of Singapore)
• Victor Holanda Rusu (CSCS, Switzerland)
• Kenneth Hoste (HPC-UGent, Belgium)
• Thekla Loizou (Cyprus Institute)
• Mikael Öhman (Chalmers University of Technology, Sweden)
• Alexander Strube (JSC, Germany)
• Caspar Van Leeuwen (SURFsara, Netherlands)

Agenda

• overview of recent changes, outlook to next release
• update on 2020a update for common toolchains
• Q&A

Overview of recent changes

• next release ETA: 1st week of March
• v4.1.2 or v4.2.0, not clear yet...
• project for next release: https://github.com/orgs/easybuilders/projects/1
  • helps to keep overview of "important" things that should definitely go in for next releases
  • bug fixes, major enhancements, etc.
• significant recent changes:
  • framework (https://github.com/easybuilders/easybuild-framework/milestone/75?closed=1)
    • significantly speed up -D/--dry-run by avoiding useless 'module show' (#3203)
    • make bootstrap script work with Python 3 (#3186)
    • also update $CMAKE_PREFIX_PATH and $CMAKE_LIBRARY_PATH in generated module file (#3176)
  • easyblocks (https://github.com/easybuilders/easybuild-easyblocks/milestone/64?closed=1)
    • catch OpenBLAS test failures (#1952)
    • don't update $LIBRARY_PATH for iccifort installation (#1904)
      • not required since icc & ifort know how to find their own libraries
    • custom easyblock for installing CMake (#1936)
    • new software-specific easyblocks: ELSI (#1883), BerkeleyyGW
  • easyconfigs (https://github.com/easybuilders/easybuild-easyconfigs/milestone/67?closed=1)
    • don't overwrite configopts in BLAST+ easyconfigs, append to it (#9875)
    • fixed checksums for various R packages (#9789) (and again for LaplacesDemon (#9879))
      • downgrade error to warning?
    • OpenBLAS 0.3.8 easyconfig (#9852) + patch to fix issue on Skylake (#9867)
    • GROMACS 2020 with foss/2019b and fosscuda/2019b
    • new software: units, dtcwt, JupyterLab, SECAPR, MedPy, autopep8, pycodestyle, stpipeline, python-weka-wrapper3, inferCNV, spatialreg, scikit-build, medaka, GenomeTools, gsport, BUStools, SLATEC, ntEdit, ntHits, Groovy, Monocle, rclone, aNCI, Red, scVelo
• TODO:
  • framework
    • Alan's PR for --try-update-deps (#2599))
    • Victor's PR for better integration with Cray PE (#3174)
  • easyblocks
    • custom easyblock for LAMMPS (#1964)
    • update config.guess for building R packages (#1949)
    • custom easyblock for Mesa (to make build arch-aware) (#1892)
  • easyconfigs
    • check for redefined easyconfig parameters in easyconfig tests (#9876)

2020a common toolchains

• see project dashboard: https://github.com/orgs/easybuilders/projects/2
• foss/2020a
  • GCC 9.2.0 + binutils 2.32 (maybe bump to GCC 9.3 if it's available soon?)
  • OpenMPI 4.0.3 (soon, see https://github.com/open-mpi/ompi/milestone/52)
  • OpenBLAS 0.3.8
  • ScaLAPACK 2.1.0
  • FFTW 3.3.8
• intel/2020a
  • based on GCC 9.2.0 + binuutils 2.32 (maybe GCC 9.3?)
  • iccifort 2020.0.166 (a.k.a. 2020 initial, v19.1)
  • impi 2019.6.199
  • imkl 2020.0.166
• merge sprint to kickstart 2020a generation of easyconfigs using temporary version of foss/2020a and intel/2020a (using release candidate for OpenMPI 4.0.3?)
  • to be planned (doodle), maybe 1st week of March?

Q&A

• Caspar: working on PR for CLI option to print easyblock documentation
  • simple mode: configure/build/install
  • detailed mode, also step mode
• Mikael: planning to make CP2K easyblock aware of --cuda-compute-capabilities configuration option
  • Caspar: CP2K v7.0 seems to be migrating to a newer build procedure
  • Mikael: issues with getting tests to pass, avoiding incorrect results
• Miguel: PR for making --new-pr support easyblocks/framework mostly works
  • https://github.com/easybuilders/easybuild-framework/pull/3189
• Thekla: working on NAMD, some feedback later