packages.yaml

# This file is not complete
# It still requires a lot of prunning
packages:
  all:
    # default compilers defined by the system
    # these reflect the current installed PE
    compiler: [gcc@8.3.0.20.10, gcc@9.3.0.20.10, cce@10.0.2.20.10, intel/19.1.1.217.20.10, intel/19.0.1.144.20.10, pgi/20.1.1.20.10]
    providers:
      mpi: [cray-mpich]
      mkl: [intel-mkl]
      fftw: [fftw, intel-mkl]
      blas: [cray-libsci, intel-mkl]
      scalapack: [cray-libsci, intel-mkl]
      pkgconfig: [pkg-config]
  autoconf:
    externals:
    - spec: autoconf@2.69
      prefix: /usr
  automake:
    externals:
    - spec: automake@1.15.1
      prefix: /usr
  boost:
    variants: +atomic+chrono~clanglibcpp+container+context+coroutine cxxstd=17 +date_time~debug+exception+fiber+filesystem+graph~icu+iostreams+locale+log+math+mpi+multithreaded+numpy+pic+program_options+python+random+regex+serialization+shared+signals~singlethreaded+system~taggedlayout+test+thread+timer~versionedlayout+wave
  bzip2:
    externals:
    - spec: bzip2@1.0.6
      prefix: /usr
  cmake:
    variants: ~doc+ncurses+openssl~ownlibs~qt
  cp2k:
    variants: blas=mkl ~elpa+libxc+mpi+openmp~pexsi~plumed smm=libxsmm
  cray-libsci:
    buildable: false
    variants: +mpi +openmp
    externals:
    - spec: cray-libsci@20.06.1%gcc@8.3.0.20.10
      modules:
      - cray-libsci@20.06.1
    - spec: cray-libsci@20.06.1%gcc@9.3.0.20.10
      modules:
      - cray-libsci@20.06.1
    - spec: cray-libsci@20.06.1%intel@19.1.1.144.20.10
      modules:
      - cray-libsci@20.06.1
    - spec: cray-libsci@20.06.1%intel@19.1.1.217.20.10
      modules:
      - cray-libsci@20.06.1
    - spec: cray-libsci@20.06.1%cce@10.0.2.20.0
      modules:
      - cray-libsci@20.06.1
  cuda:
    version: ['11.0.2']
    externals:
    - spec: cuda@11.0.2
      modules:
      - cudatoolkit/11.0.2_3.33-7.0.2.1_3.1__g1ba0366
  curl:
    externals:
    - spec: curl@7.60.0
      prefix: /usr
  slurm:
    externals:
    - spec: slurm@20.0.2
      prefix: /usr
  diffutils:
    externals:
    - spec: diffutils@3.6
      prefix: /usr
  elpa:
    variants: +openmp +optflags
  expat:
    externals:
    - spec: expat@2.2.5
      prefix: /usr
  fftw:
    variants: +mpi +openmp precision=long_double,double,float
  gawk:
    externals:
    - spec: gawk@4.2.1
      prefix: /usr
  gettext:
    externals:
    - spec: gettext@0.19.8.1
      prefix: /usr
  gromacs:
    variants: build_type=Release +mpi +cuda
  hdf5:
    buildable: false
    externals:
    - spec: hdf5@1.12.0.0%intel~mpi+hl
      modules:
      - cray-hdf5/1.12.0.0
    - spec: hdf5@1.12.0.0%gcc~mpi+hl
      modules:
      - cray-hdf5/1.12.0.0
    - spec: hdf5@1.12.0.0%cce~mpi+hl
      modules:
      - cray-hdf5/1.12.0.0
    - spec: hdf5@1.12.0.0%pgi~mpi+hl
      modules:
      - cray-hdf5/1.12.0.0
    - spec: hdf5@1.12.0.0%intel+mpi+hl
      modules:
      - cray-hdf5-parallel/1.12.0.0
    - spec: hdf5@1.12.0.0%gcc+mpi+hl
      modules:
      - cray-hdf5-parallel/1.12.0.0
    - spec: hdf5@1.12.0.0%cce+mpi+hl
      modules:
      - cray-hdf5-parallel/1.12.0.0
    - spec: hdf5@1.12.0.0%pgi+mpi+hl
      modules:
      - cray-hdf5-parallel/1.12.0.0
    - spec: hdf5@1.12.0.0%intel~mpi+hl+fortran
      modules:
      - cray-hdf5/1.12.0.0
    - spec: hdf5@1.12.0.0%gcc~mpi+hl+fortran
      modules:
      - cray-hdf5/1.12.0.0
    - spec: hdf5@1.12.0.0%cce~mpi+hl+fortran
      modules:
      - cray-hdf5/1.12.0.0
    - spec: hdf5@1.12.0.0%pgi~mpi+hl+fortran
      modules:
      - cray-hdf5/1.12.0.0
    - spec: hdf5@1.12.0.0%intel+mpi+hl+fortran
      modules:
      - cray-hdf5-parallel/1.12.0.0
    - spec: hdf5@1.12.0.0%gcc+mpi+hl+fortran
      modules:
      - cray-hdf5-parallel/1.12.0.0
    - spec: hdf5@1.12.0.0%cce+mpi+hl+fortran
      modules:
      - cray-hdf5-parallel/1.12.0.0
    - spec: hdf5@1.12.0.0%pgi+mpi+hl+fortran
      modules:
      - cray-hdf5-parallel/1.12.0.0
  intel-mkl:
    buildable: false
    externals:
    - spec: intel-mkl@19.1.1.217%intel+ilp64 threads=tbb
      prefix: /opt/intel
    - spec: intel-mkl@19.1.1.217%gcc+ilp64 threads=tbb
      prefix: /opt/intel
    - spec: intel-mkl@19.1.1.217%cce+ilp64 threads=tbb
      prefix: /opt/intel
    - spec: intel-mkl@19.1.1.217%intel+ilp64 threads=openmp
      prefix: /opt/intel
    - spec: intel-mkl@19.1.1.217%gcc+ilp64 threads=openmp
      prefix: /opt/intel
    - spec: intel-mkl@19.1.1.217%cce+ilp64 threads=openmp
      prefix: /opt/intel
    - spec: intel-mkl@19.1.1.217%intel~ilp64 threads=none
      prefix: /opt/intel
    - spec: intel-mkl@19.1.1.217%gcc~ilp64 threads=none
      prefix: /opt/intel
    - spec: intel-mkl@19.1.1.217%cce~ilp64 threads=none
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%intel+ilp64 threads=tbb
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%gcc+ilp64 threads=tbb
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%cce+ilp64 threads=tbb
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%intel+ilp64 threads=openmp
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%gcc+ilp64 threads=openmp
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%cce+ilp64 threads=openmp
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%intel~ilp64 threads=none
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%gcc~ilp64 threads=none
      prefix: /opt/intel
    - spec: intel-mkl@2019.1.144%cce~ilp64 threads=none
      prefix: /opt/intel
  libarchive:
    externals:
    - spec: libarchive@3.3.2
      prefix: /usr
  libtool:
    externals:
    - spec: libtool@2.4.6
      prefix: /usr
  libxml2:
    externals:
    - spec: libxml2@2.9.7
      prefix: /usr
  lz4:
    externals:
    - spec: lz4@1.8.0
      prefix: /usr
  m4:
    externals:
    - spec: m4@1.4.18
      prefix: /usr
  # gcc:
  #   externals:
  #   - spec: gcc@8.3.1 languages=c,c++,fortran
  #     prefix: /usr
  #     extra_attributes:
  #       compilers:
  #         c: /usr/bin/x86_64-redhat-linux-gcc
  #         cxx: /usr/bin/g++
  #         fortran: /usr/bin/gfortran
  cray-mpich:
    buildable: false
    externals:
    - spec: cray-mpich@7.7.15%gcc@8.3.0.20.10
      modules:
      - cray-mpich/7.7.15
    - spec: cray-mpich@7.7.15%gcc@9.3.0.20.10
      modules:
      - cray-mpich/7.7.15
    - spec: cray-mpich@7.7.15%cce@10.0.2.20.10
      modules:
      - cray-mpich/7.7.15
    - spec: cray-mpich@7.7.15%intel@19.0.1.144.20.10
      modules:
      - cray-mpich/7.7.15
    - spec: cray-mpich@7.7.15%intel@19.0.1.217.20.10
      modules:
      - cray-mpich/7.7.15
    - spec: cray-mpich@7.7.15%pgi@20.1.0.20.10
      modules:
      - cray-mpich/7.7.15
    - spec: cray-mpich@7.7.15%pgi@20.1.1.20.10
      modules:
      - cray-mpich/7.7.15
  ncurses:
    externals:
    - spec: ncurses@6.1
      prefix: /usr
  netcdf:
    buildable: false
    externals:
    - spec: netcdf@4.7.4.0%gcc+parallel-netcdf+mpi
      modules:
      - cray-netcdf-hdf5parallel/4.7.4.0
    - spec: netcdf@4.7.4.0%intel+parallel-netcdf+mpi
      modules:
      - cray-netcdf-hdf5parallel/4.7.4.0
    - spec: netcdf@4.7.4.0%cce+parallel-netcdf+mpi
      modules:
      - cray-netcdf-hdf5parallel/4.7.4.0
    - spec: netcdf@4.7.4.0%pgi+parallel-netcdf+mpi
      modules:
      - cray-netcdf-hdf5parallel/4.7.4.0
    - spec: netcdf@4.7.4.0%gcc~parallel-netcdf~mpi
      modules:
      - cray-netcdf/4.7.4.0
    - spec: netcdf@4.7.4.0%intel~parallel-netcdf~mpi
      modules:
      - cray-netcdf/4.7.4.0
    - spec: netcdf@4.7.4.0%cce~parallel-netcdf~mpi
      modules:
      - cray-netcdf/4.7.4.0
    - spec: netcdf@4.7.4.0%pgi~parallel-netcdf~mpi
      modules:
      - cray-netcdf/4.7.4.0
  netcdf-fortran:
    buildable: false
    externals:
    - spec: netcdf-fortran@4.7.4.0%gcc+parallel-netcdf+mpi
      modules:
      - cray-netcdf-hdf5parallel/4.7.4.0
    - spec: netcdf-fortran@4.7.4.0%intel+parallel-netcdf+mpi
      modules:
      - cray-netcdf-hdf5parallel/4.7.4.0
    - spec: netcdf-fortran@4.7.4.0%cce+parallel-netcdf+mpi
      modules:
      - cray-netcdf-hdf5parallel/4.7.4.0
    - spec: netcdf-fortran@4.7.4.0%pgi+parallel-netcdf+mpi
      modules:
      - cray-netcdf-hdf5parallel/4.7.4.0
  nettle:
    externals:
    - spec: nettle@3.4.1
      prefix: /usr
  netlib-scalapack:
    variants: build_type=Release
  netlib-lapack:
    variants: build_type=Release +external-blas+lapacke
  openblas:
    variants: +pic +shared threads=openmp ~virtual_machine
  openssl:
    externals:
    - spec: openssl@1.1.0i
      prefix: /usr
  papi:
    buildable: false
    externals:
    - spec: papi@6.0.0.2%gcc
      modules:
      - papi/6.0.0.2
    - spec: papi@6.0.0.2%intel
      modules:
      - papi/6.0.0.2
    - spec: papi@6.0.0.2%cce
      modules:
      - papi/6.0.0.2
    - spec: papi@6.0.0.2%pgi
      modules:
      - papi/6.0.0.2
  perl:
    externals:
    - spec: perl@5.26.1
      prefix: /usr
  pkg-config:
    externals:
    - spec: pkg-config@0.29.2
      prefix: /usr
  petsc:
    buildable: false
    externals:
    - spec: petsc@3.13.3.0%gcc~complex~int64
      modules:
      - cray-petsc/3.13.3.0
    - spec: petsc@3.13.3.0%intel~complex~int64
      modules:
      - cray-petsc/3.13.3.0
    - spec: petsc@3.13.3.0%cce~complex~int64
      modules:
      - cray-petsc/3.13.3.0
    - spec: petsc@3.13.3.0%pgi~complex~int64
      modules:
      - cray-petsc/3.13.3.0
    - spec: petsc@3.13.3.0%gcc+complex~int64
      modules:
      - cray-petsc-complex/3.13.3.0
    - spec: petsc@3.13.3.0%intel+complex~int64
      modules:
      - cray-petsc-complex/3.13.3.0
    - spec: petsc@3.13.3.0%cce+complex~int64
      modules:
      - cray-petsc-complex/3.13.3.0
    - spec: petsc@3.13.3.0%pgi+complex~int64
      modules:
      - cray-petsc-complex/3.13.3.0
    - spec: petsc@3.13.3.0%gcc~complex+int64
      modules:
      - cray-petsc-64/3.13.3.0
    - spec: petsc@3.13.3.0%intel~complex+int64
      modules:
      - cray-petsc-64/3.13.3.0
    - spec: petsc@3.13.3.0%cce~complex+int64
      modules:
      - cray-petsc-64/3.13.3.0
    - spec: petsc@3.13.3.0%pgi~complex+int64
      modules:
      - cray-petsc-64/3.13.3.0
    - spec: petsc@3.13.3.0%gcc+complex+int64
      modules:
      - cray-petsc-complex-64/3.13.3.0
    - spec: petsc@3.13.3.0%intel+complex+int64
      modules:
      - cray-petsc-complex-64/3.13.3.0
    - spec: petsc@3.13.3.0%cce+complex+int64
      modules:
      - cray-petsc-complex-64/3.13.3.0
    - spec: petsc@3.13.3.0%pgi+complex+int64
      modules:
      - cray-petsc-complex-64/3.13.3.0
  python:
    externals:
    - spec: python@3.8.2.1
      modules:
      - cray-python/3.8.2.1
  quantum-espresso:
    variants: ~elpa +mpi +openmp
  readline:
    externals:
    - spec: readline@7.0
      prefix: /usr
  tar:
    externals:
    - spec: tar@1.30.0
      prefix: /bin
  trilinos:
    buildable: false
    externals:
    - spec: trilinos@12.18.1.1%gcc
      modules:
      - cray-trilinos/12.18.1.1
      prefix: /opt/cray/pe/trilinos/12.18.1.1/GNU/8.2/haswell/
    - spec: trilinos@12.18.1.1%intel
      modules:
      - cray-trilinos/12.18.1.1
      prefix: /opt/cray/pe/trilinos/12.18.1.1/GNU/8.2/haswell/
    - spec: trilinos@12.18.1.1%cce
      modules:
      - cray-trilinos/12.18.1.1
      prefix: /opt/cray/pe/trilinos/12.18.1.1/GNU/8.2/haswell/
    - spec: trilinos@12.18.1.1%pgi
      modules:
      - cray-trilinos/12.18.1.1
      prefix: /opt/cray/pe/trilinos/12.18.1.1/GNU/8.2/haswell/
  xz:
    externals:
    - spec: xz@5.2.3
      prefix: /usr
  zlib:
    externals:
    - spec: zlib@1.2.11
      prefix: /usr