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25 results

scripts

Name Last commit Last update
..
Custom_EasyBlocks/generic
Custom_EasyBlocks/README.md
Custom_EasyBlocks/allinea.py
Custom_EasyBlocks/code_saturne.py
Custom_EasyBlocks/cp2k.py
Custom_EasyBlocks/cpmd.py
Custom_EasyBlocks/elpa.py
Custom_EasyBlocks/gromacs.py
Custom_EasyBlocks/julia.py
Custom_EasyBlocks/juliabundle.py
Custom_EasyBlocks/juliapackage.py
Custom_EasyBlocks/lammps.py
Custom_EasyBlocks/llvm_amdgpu.py
Custom_EasyBlocks/mpich.py
Custom_EasyBlocks/namd.py
Custom_EasyBlocks/nvhpc.py
Custom_EasyBlocks/nvidia_driver.py
Custom_EasyBlocks/openmpi.py
Custom_EasyBlocks/psmpi.py
Custom_EasyBlocks/suitesparse.py
Custom_EasyBlocks/sundials.py
Custom_EasyBlocks/vmd.py
README.md

Custom EasyBlocks

Overview of the custom EasyBlocks.

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

MPICH

  • added by d.alvarez
  • needed because optional check_static_libs parameter in the sanity check (used with psmpi.py)
  • difference compared to upstream the aforementioned parameter
  • can not be removed at least until that option (needed just for psmpi.py) is merged upstream (PR: #2787)

PSMPI

  • added by d.alvarez
  • needed because CUDA support
  • difference compared to upstream the supporting code to enable CUDA support
  • can not be removed until the CUDA options are pushed upstream (PR: #2787)

OPENMPI

  • added by d.alvarez
  • 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)

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

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

generic/SYSTEM_BUNDLE

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

SUITESPARSE

  • added by d.alvarez
  • needed because added CUDA-related tweaks not present in upstream
  • difference compared to upstream the aforementioned
  • can not be removed Once the PR is merged upstream. Hopefully with the next release

JULIA

  • added by j.goebbert
  • needed because we offer more functionality compared to upstream
  • difference compared to upstream upstream has not yet an EasyBlock for julia, juliabundle and juliapackage
  • can not be removed once merged with upstream

VMD

  • added by j.goebbert
  • needed because we replaced the Mesa module by our own OpenGL module compared to upstream
  • difference compared to upstream upstream checks for Mesa inside the easyblock
  • can not be removed once upstream uses our OpenGL module

GROMACS

  • added_by j.meinke
  • needed because want to use easyconfig parameters to determine CUDA capability.
  • difference compared to upstream upstream doesn't have such a feature
  • can not be removed until merged upstream

LAMMPS

  • added_by d.alvarez
  • needed because upstream does not include the changes that we used in the latest stage
  • difference compared to upstream various, done by Alan
  • can not be removed until merged upstream or the changes here are deprecated (need to be assesed by an expert)

NAMD

  • added_by d.alvarez
  • needed because need to disable CUDA support even if CUDA comes as a dependency
  • difference compared to upstream upstream doesn't have such a feature
  • can not be removed until merged upstream

ELPA

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

NVHPC