hlrs-spack/config-hlrs/packages.yaml

packages:
  all:
    providers:
      mpi: [cray-mpich]
      blas: [cray-libsci]
      lapack: [cray-libsci]
      scalapack: [cray-libsci]
      fftw-api: [cray-fftw]
      pkgconfig: [pkg-config]
      zlib-api: [zlib-ng+compat]
  cray-mpich:
    externals:
    - spec: cray-mpich@8.1.30%gcc
      prefix: /opt/cray/pe/mpich/8.1.30/ofi/gnu/12.3
      modules:
      - libfabric/1.15.2.0
    - spec: cray-mpich@8.1.30%cce
      prefix: /opt/cray/pe/mpich/8.1.30/ofi/cray/17.0
      modules:
      - libfabric/1.15.2.0
    buildable: false
  libfabric:
    externals:
    - spec: libfabric@1.15.2 fabrics=cxi,tcp,udp
      prefix: /opt/cray/libfabric/1.15.2.0
    buildable: false
  cray-libsci:
    externals:
    - spec: cray-libsci@24.03.0%gcc
      prefix: /opt/cray/pe/libsci/24.03.0/gnu/12.3/x86_64
      modules:
      - cray-libsci/24.03.0
    - spec: cray-libsci@24.03.0%cce
      prefix: /opt/cray/pe/libsci/24.03.0/cray/17.0/x86_64
      modules:
      - cray-libsci/24.03.0
    buildable: false
  python:
    externals:
    - spec: python@3.11
      prefix: /opt/cray/pe/python/3.11.7
      modules:
      - cray-python/3.11.7
      extra_attributes:
        environment:
          prepend_path:      # on Redoak cray-python module does not set PYTHONPATH correctly
            PYTHONPATH: /opt/cray/pe/python/3.11.7/lib/python3.11/site-packages
    buildable: false
  py-pip:
    externals:
    - spec: py-pip@23.2.1
      modules:
      - cray-python/3.11.7
  py-setuptools:
    externals:
    - spec: py-setuptools@69.0.3
      modules:
      - cray-python/3.11.7
  py-mpi4py:
    externals:
    - spec: py-mpi4py@3.1.4
      modules:
      - cray-python/3.11.7
  py-numpy:
    externals:
    - spec: py-numpy@1.24.4
      modules:
      - cray-python/3.11.7
  py-dask:
    externals:
    - spec: py-dask@2023.6.1
      modules:
      - cray-python/3.11.7
  py-scipy:
    externals:
    - spec: py-scipy@1.10.1
      modules:
      - cray-python/3.11.7
  py-pandas:
    externals:
    - spec: py-pandas@1.5.3
      modules:
      - cray-python/3.11.7
  fftw:
    externals:
    - spec: fftw@3.3.10.7
      prefix: /opt/cray/pe/fftw/3.3.10.7/x86_64
      modules:
      - cray-fftw/3.3.10.7
    buildable: false
  hdf5:
    externals:
    - spec: hdf5@1.14.3.1%cce
      prefix: /opt/cray/pe/hdf5/1.14.3.1/cray/18.0
      modules:
      - cray-hdf5/1.14.3.1
    - spec: hdf5@1.14.3.1%gcc
      prefix: /opt/cray/pe/hdf5/1.14.3.1/gnu/12.3
      modules:
      - cray-hdf5/1.14.3.1      
    buildable: false
  netcdf-c:
    externals:
    - spec: netcdf-c@4.9.0.13%cce
      prefix: /opt/cray/pe/netcdf/4.9.0.13/crayclang/18.0
      modules:
      - cray-netcdf/4.9.0.13
    - spec: netcdf-c@4.9.0.13%gcc
      prefix: /opt/cray/pe/netcdf/4.9.0.13/gnu/12.3
      modules:
      - cray-netcdf/4.9.0.13
    buildable: false
  netcdf-cxx4:
    externals:
    - spec: netcdf-cxx4@4.9.0.13%cce
      prefix: /opt/cray/pe/netcdf/4.9.0.13/crayclang/18.0
      modules:
      - cray-netcdf/4.9.0.13
    - spec: netcdf-cxx4@4.9.0.13%gcc
      prefix: /opt/cray/pe/netcdf/4.9.0.13/gnu/12.3
      modules:
      - cray-netcdf/4.9.0.13  
    buildable: false
  netcdf-fortran:
    externals:
    - spec: netcdf-fortran@4.9.0.13%cce
      prefix: /opt/cray/pe/netcdf/4.9.0.13/crayclang/18.0
      modules:
      - cray-netcdf/4.9.0.13
    - spec: netcdf-fortran@4.9.0.13%gcc
      prefix: /opt/cray/pe/netcdf/4.9.0.13/gnu/12.3
      modules:
      - cray-netcdf/4.9.0.13
    buildable: false
  parallel-netcdf:
    externals:
    - spec: parallel-netcdf@1.12.3.13%cce
      prefix: /opt/cray/pe/parallel-netcdf/1.12.3.13/crayclang/18.0
      modules:
      - cray-parallel-netcdf/1.12.3.13
    - spec: parallel-netcdf@1.12.3.13%gcc
      prefix: /opt/cray/pe/parallel-netcdf/1.12.3.13/gnu/12.3
      modules:
      - cray-parallel-netcdf/1.12.3.13
    buildable: false
# Rocm/hip packages
# `module load rocm` defaults to v5.5.1 in CPE 24.03, but MI300/gfx942 requires rocm/6+
  rocsparse:
    externals:
    - spec: rocsparse@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  hipsparse:
    externals:
    - spec: hipsparse@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  hipsolver:
    externals:
    - spec: hipsolver@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  hip:
    externals:
    - spec: hip@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  hipblas:
    externals:
    - spec: hipblas@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  rocprofiler-dev:
    externals:
    - spec: rocprofiler-dev@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  hiprand:
    externals:
    - spec: hiprand@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  rocblas:
    externals:
    - spec: rocblas@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  hsa-rocr-dev:
    externals:
    - spec: hsa-rocr-dev@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  llvm-amdgpu:
    externals:
    - spec: llvm-amdgpu@6.1.1
      modules:
      - rocm/6.1.1
      prefix: /opt/rocm-6.1.1/llvm/
      extra_attributes:
        compilers:
          c: /opt/rocm-6.1.1/llvm/bin/clang++
          cxx: /opt/rocm-6.1.1/llvm/bin/clang++
    buildable: false
  rccl:
    externals:
    - spec: rccl@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  rocfft:
    externals:
    - spec: rocfft@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  comgr:
    externals:
    - spec: comgr@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  miopen-hip:
    externals:
    - spec: miopen-hip@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  migraphx:
    externals:
    - spec: migraphx@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  rocsolver:
    externals:
    - spec: rocsolver@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  rocrand:
    externals:
    - spec: rocrand@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  roctracer-dev:
    externals:
    - spec: roctracer-dev@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  rocm-smi-lib:
    externals:
    - spec: rocm-smi-lib@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  miopen-opencl:
    externals:
    - spec: miopen-opencl@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  rocthrust:
    externals:
    - spec: rocthrust@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
  rocprim:
    externals:
    - spec: rocprim@6.1.1
      modules:
      - rocm/6.1.1
    buildable: false
# Packages which have not been discovered by spack external find 
# and packages which are not in the OS image but low-level.
# Declare libs as externals only if a -devel OS package is installed
  elfutils:
    externals:
    - spec: elfutils@0.185
      prefix: /usr
    buildable: false
  numactl:
    externals:
    - spec: numactl@2.0.14
      prefix: /usr
    buildable: false
  libxml2:
    require: '%gcc@7.5'
  libdwarf:
    require: '%gcc@7.5'
  zstd:
    require: '%gcc@7.5'
  zlib:     # zlib@1.2.11 is available but deprecated
    require: '%gcc@7.5'
  zlib-ng:
    require: '%gcc@7.5'
  xz:
    require: '%gcc@7.5'
  binutils:
    require:
      - '%gcc@7.5'
      - '+libiberty' 
  dbus:
    externals:
    - spec: dbus@1.12.2
      prefix: /usr
    buildable: false
# packages which have been discovered by spack external find --all
#  python:    # not a -devel package
#    externals:
#    - spec: python@3.6.15+bz2+crypt+ctypes+dbm+lzma+nis+pyexpat~pythoncmd+readline+sqlite3+ssl~tkinter+uuid+zlib
#      prefix: /usr
#    buildable: false
  curl:
    externals:
    - spec: curl@8.0.1+gssapi+ldap+nghttp2
      prefix: /usr
    buildable: false
  dos2unix:
    externals:
    - spec: dos2unix@7.4.0
      prefix: /usr
    buildable: false
  openssl:
    externals:
    - spec: openssl@1.1.1l
      prefix: /usr
    buildable: false
  bzip2:
    externals:
    - spec: bzip2@1.0.8
      prefix: /usr
    buildable: false
  gmake:
    externals:
    - spec: gmake@4.2.1
      prefix: /usr
    buildable: false
  coreutils:
    externals:
    - spec: coreutils@8.32
      prefix: /usr
    buildable: false
  openjdk:
    externals:
    - spec: openjdk@11.0.19_0-suse-150000.3.96.1-x8664
      prefix: /usr
    buildable: false
  zip:
    externals:
    - spec: zip@3.0
      prefix: /usr
    buildable: false
  cpio:
    externals:
    - spec: cpio@2.13
      prefix: /usr
    buildable: false
  subversion:
    externals:
    - spec: subversion@1.14.1
      prefix: /usr
    buildable: false
  lustre:
    externals:
    - spec: lustre@2.15.0.7_rc2_cray_25_ga33b7d9
      prefix: /usr
    buildable: false
  bison:
    externals:
    - spec: bison@3.0.4
      prefix: /usr
    buildable: false
  git:
    externals:
    - spec: git@2.35.3+tcltk
      prefix: /usr
    buildable: false
  go:
    externals:
    - spec: go@1.18.10
      prefix: /usr
    buildable: false
  hwloc:
    externals:
    - spec: hwloc@2.8.0
      prefix: /usr
    buildable: false
  gnupg:
    externals:
    - spec: gnupg@2.2.27
      prefix: /usr
    buildable: false
  rdma-core:
    externals:
    - spec: rdma-core@38.3
      prefix: /usr
    buildable: false
  groff:
    externals:
    - spec: groff@1.22.4
      prefix: /usr
    buildable: false
  ghostscript:
    externals:
    - spec: ghostscript@9.52
      prefix: /usr
    buildable: false
  cvs:
    externals:
    - spec: cvs@1.12.13
      prefix: /usr
    buildable: false
  go-bootstrap:
    externals:
    - spec: go-bootstrap@1.18.10
      prefix: /usr
    buildable: false
  cmake:
    require: '%gcc@7.5'
#    externals:
#    - spec: cmake@3.20.4
#      prefix: /usr
#    buildable: false
  ncurses:
    externals:
    - spec: ncurses@6.1.20180317+termlib abi=6
      prefix: /usr
    buildable: false
  bash:
    externals:
    - spec: bash@4.4.23
      prefix: /usr
    buildable: false
  pkg-config:
    externals:
    - spec: pkg-config@0.29.2
      prefix: /usr
    buildable: false
  flex:
    externals:
    - spec: flex@2.6.4+lex
      prefix: /usr
    buildable: false
  rsync:
    externals:
    - spec: rsync@3.2.3
      prefix: /usr
    buildable: false
  sed:
    externals:
    - spec: sed@4.4
      prefix: /usr
    buildable: false
  gettext:
    externals:
    - spec: gettext@0.20.2
      prefix: /usr
    buildable: false
  automake:
    externals:
    - spec: automake@1.15.1
      prefix: /usr
    buildable: false
  m4:
    externals:
    - spec: m4@1.4.18
      prefix: /usr
    buildable: false
  which:
    externals:
    - spec: which@2.21
      prefix: /usr
    buildable: false
  file:
    externals:
    - spec: file@5.32
      prefix: /usr
    buildable: false
  perl:
    externals:
    - spec: perl@5.26.1~cpanm+opcode+open+shared+threads
      prefix: /usr
    buildable: false
  ruby:
    externals:
    - spec: ruby@2.5.9
      prefix: /usr
    buildable: false
  autoconf:
    externals:
    - spec: autoconf@2.69
      prefix: /usr
    buildable: false
  gawk:
    externals:
    - spec: gawk@4.2.1
      prefix: /usr
    buildable: false
  diffutils:
    externals:
    - spec: diffutils@3.6
      prefix: /usr
    buildable: false
  tar:
    externals:
    - spec: tar@1.34
      prefix: /usr
    buildable: false
  openssh:
    externals:
    - spec: openssh@8.4p1
      prefix: /usr
    buildable: false
  sqlite:
    require: '%gcc@7.5'
#    externals:
#    - spec: sqlite@3.39.3+fts~functions+rtree  # does not provide include files
#      prefix: /usr
#    buildable: false
  findutils:
    externals:
    - spec: findutils@4.8.0
      prefix: /usr
    buildable: false
  libtool:
    externals:
    - spec: libtool@2.4.6
      prefix: /usr
    buildable: false
  libfuse:
    externals:
    - spec: libfuse@2.9.7
      prefix: /usr
    - spec: libfuse@3.10.5
      prefix: /usr
    buildable: false