diff --git a/env/merlin/spack.yaml b/env/merlin/spack.yaml index 4a3db2c..939c7ad 100644 --- a/env/merlin/spack.yaml +++ b/env/merlin/spack.yaml @@ -2,159 +2,159 @@ spack: concretizer: unify: false definitions: - - Compilers: - - '%clang@12.0.0' - - '%dpcpp@2022.1.0' - - '%gcc@12.1.0' - - '%intel@2021.6.0' - - '%nvhpc@21.5' - - '%oneapi@2022.1.0' + - Compilers: &Compilers + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' # Careful!! Any external packages shouldn't be placed here, otherwise there is a possibility # they'll end with a module pointing to empty paths!! - - Batchsystem_pckgs: - - slurm - - Compiler_pckgs: - - atlas - - boost - - clapack - - clhep - - eigen - - geant4 - - googletest - - gsl - - intel-oneapi-mpi - - kokkos - - libint tune=cp2k-lmax-6 - - libxc - - libxsmm - - mpich - - openblas threads=none - - openblas threads=openmp - - openmpi - - root - - superlu - - vtk - - Cuda_pckgs: - - cuda - - EM_pckgs: - - cistem - - ctffind - - motioncor2 - - relion - - unblur - - Librairies_pckgs: - - alsa-lib - - gdrcopy - - giflib - - gmp - - hwloc - - isl - - knem - - libtasn1 - - mpc - - mpfr - - nettle - - pmix - - ucx - - udunits - - wxwidgets - - x264 - - zlib - - MX_pckgs: - - cbflib - - lz4 - - openbabel - - visit - - HDF5_pckgs: - - alps - - h5hut+mpi - - hdf5-blosc - - ioapi - - hdf5+mpi - - netcdf-c - - netcdf-fortran - - netcdf-c +parallel-netcdf - - trilinos - - HDF5_serial_pckgs: - - hdf5~mpi - - h5hut~mpi - - ncview - - MPI_pckgs: - - amrex - - boxlib - - cp2k - - cpmd - - elegant - - elpa - - fftw - - gromacs - - lammps - - astra - - Programming_pckgs: - - autoconf - - automake - - binutils - - bison - - cmake - - erlang - - gcc - - go - - intel - - openjdk - - julia - - libtool - - lua - - m4 - - nasm - - perl - - nvhpc - - python - - py-tensorflow - - qt - - r - - tcl - - tk - - System_pckgs: - - bash - - filebench - - ior - - mdtest - - nmap - - patchelf - - unison - - Tools_pckgs: - - aria2 - - asciidoc - - coreutils - - emacs - - ffmpeg - - gaussian - - gettext - - git - - global - - gnupg - - gnuplot - - gnutls - - hdfview - - krb5 - - kubernetes - - namd - - ncview - - openjpeg - - openssl - - orca - - paraview - - texlive - - tmux - - uncrustify - - vim - - visit - - xmlto - - xz + - Batchsystem_pckgs: &Batchsystem_pckgs + - slurm + - Compiler_pckgs: &Compiler_pckgs + - atlas + - boost + - clapack + - clhep + - eigen + - geant4 + - googletest + - gsl + - intel-oneapi-mpi + - kokkos + - libint tune=cp2k-lmax-6 + - libxc + - libxsmm + - mpich + - openblas threads=none + - openblas threads=openmp + - openmpi + - root + - superlu + - vtk + - Cuda_pckgs: &Cuda_pckgs + - cuda + - EM_pckgs: &EM_pckgs + - cistem + - ctffind + - motioncor2 + - relion + - unblur + - Librairies_pckgs: &Librairies_pckgs + - alsa-lib + - gdrcopy + - giflib + - gmp + - hwloc + - isl + - knem + - libtasn1 + - mpc + - mpfr + - nettle + - pmix + - ucx + - udunits + - wxwidgets + - x264 + - zlib + - MX_pckgs: &MX_pckgs + - cbflib + - lz4 + - openbabel + - visit + - HDF5_pckgs: &HDF5_pckgs + - alps + - h5hut+mpi + - hdf5-blosc + - ioapi + - hdf5+mpi + - netcdf-c + - netcdf-fortran + - netcdf-c +parallel-netcdf + - trilinos + - HDF5_serial_pckgs: &HDF5_serial_pckgs + - hdf5~mpi + - h5hut~mpi + - ncview + - MPI_pckgs: &MPI_pckgs + - amrex + - boxlib + - cp2k + - cpmd + - elegant + - elpa + - fftw + - gromacs + - lammps + - astra + - Programming_pckgs: &Programming_pckgs + - autoconf + - automake + - binutils + - bison + - cmake + - erlang + - gcc + - go + - intel + - openjdk + - julia + - libtool + - lua + - m4 + - nasm + - perl + - nvhpc + - python + - py-tensorflow + - qt + - r + - tcl + - tk + - System_pckgs: &System_pckgs + - bash + - filebench + - ior + - mdtest + - nmap + - patchelf + - unison + - Tools_pckgs: &Tools_pckgs + - aria2 + - asciidoc + - coreutils + - emacs + - ffmpeg + - gaussian + - gettext + - git + - global + - gnupg + - gnuplot + - gnutls + - hdfview + - krb5 + - kubernetes + - namd + - ncview + - openjpeg + - openssl + - orca + - paraview + - texlive + - tmux + - uncrustify + - vim + - visit + - xmlto + - xz include: - - sysconfigs/config.yaml - - sysconfigs/compilers.yaml - - sysconfigs/packages.yaml + - sysconfigs/config.yaml + - sysconfigs/compilers.yaml + - sysconfigs/packages.yaml #>>> modules.yaml modules: Batchsystem: @@ -545,18 +545,18 @@ spack: #<<< specs: - matrix: - - [cmake,cuda,fftw,gromacs,kokkos,mpich netmod=ucx,nvhpc+mpi,openblas threads=none,openblas threads=openmp, + - [cmake,cuda,fftw,gromacs,kokkos,mpich netmod=ucx,nvhpc,openblas threads=none,openblas threads=openmp, python,root~tbb~x,slurm,gsl] - ['%gcc'] - matrix: - - [boost] + - [boost, hdf5~mpi, openmpi] - ['%clang','%gcc','%nvhpc','%oneapi'] - - matrix: - - [hdf5~mpi, openmpi] - - ['%gcc','%oneapi'] + exclude: + - hdf5~mpi%clang + - openmpi%clang - matrix: - [hdf5+mpi +fortran +hl +shared, netcdf-fortran, netcdf-c +parallel-netcdf] - - ['%gcc','%oneapi'] + - ['%gcc','%nvhpc','%oneapi'] - [^openmpi] - intel-oneapi-mpi%oneapi view: