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README.md

Custom EasyBlocks

Overview of the custom EasyBlocks.

generic/SYSTEM_BUNDLE

  • added by d.alvarez
  • needed because it is the basic support for the MPI settings modules
  • can not be removed

generic/nvidiabase & nvidia_compilers

  • added by j.reuter
  • needed because Adds minor changes to better handle new nvidia-compilers toochain at JSC, not yet upstreamed
  • difference compared to upstream allow to still use internal components for nvidia-compilers, fix issue with CUDA versions (see #4024)
  • can not be removed until all changes are merged upstream

allinea

  • added by s.achilles
  • needed because we need to allow multiple license files
  • difference compared to upstream the aforementioned parameter
  • can not be removed at least until that option is merged upstream

CODE_SATURNE

  • added by m.cakircali
  • needed because there is no support to install code_saturn upstream
  • can not be removed at least until the easyblock is added upstream

CP2K

  • added_by th.mueller
  • needed because support for libvori; alternative versions of dbcsr; contains loads of widely obsolete stuff; is essentially a highly non-portable easyblock working only with intel and gnu (which I am not going to change!); running the tests will not work within an eb environment - at least not sensibly.
  • difference compared to upstream no support for libvori
  • can not be removed

CPMD

  • added_by th.mueller
  • needed because tbd
  • difference compared to upstream tbd
  • can not be removed

ELPA

  • added_by d.alvarez
  • needed because to autodetect CUDA and support CUDA compute capabilities
  • difference compared to upstream upstream doesn't have such a feature
  • can not be removed until merged upstream (easybuilders/easybuild-easyblocks#2673)

GROMACS

  • added_by j.meinke
  • needed because allow to optionally disable Python package
  • difference compared to upstream upstream doesn't have such a feature
  • can not be removed until merged upstream

HYPRE

  • added_by r.partzsch
  • needed because allow to optionally disable CUDA
  • difference compared to upstream upstream doesn't have such feature
  • can not be removed until merged upstream

Julia, JuliaPackage & JuliaBundle

  • added by j.goebbert
  • needed because different approaches to handling Julia and its packages, needs unification
  • difference compared to upstream upstream does not have an EasyBlock for Julia, and its generic EasyBlocks for JuliaPackge and JuliaBundle differ significantly.
  • can not be removed once upstream approach has been evaluated and decided if we want to upstream our efforts

Libint

  • added by th.mueller
  • needed because Optionally remove C++ interface (from 2.11 onwards) and ensure shared library builds
  • difference compared to upstream Added CMake flags and additional option with_cxx
  • can not be removed until upstreamed

MPICH

  • added by d.alvarez
  • needed because --with-thread-package=pthreads is added
  • difference compared to upstream the aforementioned parameter
  • can not be removed

NVIDIA_DRIVER

  • added by d.alvarez
  • needed because we custom-install the NVIDIA driver libraries in the EB stack
  • can not be removed at least until the easyblock is added upstream

OpenMPI

  • added by s.achilles
  • needed because the check for mpirun should be optional
  • difference compared to upstream making that check optional
  • can not be removed until the check is made optional upstream (PR: #2788)

sundials

  • added by r.partzsch
  • needed because tbd
  • difference compared to upstream tbd
  • can not be removed tbd

totalview

  • added by m.knobloch
  • needed because not available upstream
  • difference compared to upstream not available upstream
  • can not be removed at least until merged upstream

extrae

  • added by j.reuter
  • needed because changes not yet in EasyBuild release
  • difference compared to upstream support for additional libraries
  • can not be removed until EasyBuild v5.2.1/v5.3.0