From 5cfebea0904897eb77655a8714588d35bc39f732 Mon Sep 17 00:00:00 2001 From: Germann Elsa Sylvia Date: Tue, 23 Aug 2022 15:17:31 +0200 Subject: [PATCH] ADD: prototype specs for installation --- env/merlin/spack.yaml | 1228 ++++++++++++++++++++++++++--------------- 1 file changed, 782 insertions(+), 446 deletions(-) diff --git a/env/merlin/spack.yaml b/env/merlin/spack.yaml index 7016890..93aaeb9 100644 --- a/env/merlin/spack.yaml +++ b/env/merlin/spack.yaml @@ -1,19 +1,229 @@ spack: concretizer: unify: false -#>>> config.yaml - config: - build_stage: - - /scratch/spack-rhel7 - install_tree: - root: /scratch/spack-rhel7/spack-install -#<<< definitions: - - compilers: - - '%gcc@12.1.0' - - Batchsystem_pckgs: &Batchsystem_pckgs + - Batchsystem_pckgs: + - slurm + - Compiler_pckgs: + - atlas + - boost + - clapack + - clhep + - eigen + - geant4 + - gsl + - googletest + - 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 + include: + - sysconfigs/config.yaml + - sysconfigs/compilers.yaml + - sysconfigs/packages.yaml +#>>> modules.yaml + modules: + Batchsystem: + use_view: Batchsystem + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/Batchsystem + tcl: + blacklist_implicits: true + include: - slurm - - Compiler_pckgs: &Compiler_pckgs + all: + autoload: direct + conflict: + - '{name}' + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/Batchsystem + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + slurm: + environment: + prepend_path: + SLURM_CONF: /etc/slurm/slurm.conf + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + MPI: + use_view: MPI + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/MPI + tcl: + blacklist_implicits: true + include: + - amrex + - boxlib + - cp2k + - cpmd + - elegant + - elpa + - fftw + - gromacs + - lammps + - astra + all: + autoload: direct + conflict: + - '{name}' + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/MPI + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + Compiler: + use_view: Compiler + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/Compiler + tcl: + blacklist_implicits: true + include: - atlas - boost - clapack @@ -34,15 +244,203 @@ spack: - root - superlu - vtk - - Cuda_pckgs: &Cuda_pckgs + all: + autoload: direct + conflict: + - '{name}' + environment: + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + intel-oneapi-mpi: + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/MPI + set: + I_MPI_CXX: mpiicpc + I_MPI_F77: mpiifort + I_MPI_F90: mpiifort + I_MPI_FC: mpiifort + I_MPI_ICC: mpiicc + MPIEXEC: mpiexec.hydra + MPIFC: mpiifort + MPIFORTRAN: mpiifort + MPIRUN: mpirun + mpich: + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/MPI + set: + MPIEXEC: ${prefix}/bin/mpiexec + MPIFC: ${prefix}/bin/mpif90 + MPIFORTRAN: ${prefix}/bin/mpif90 + MPIRUN: ${prefix}/bin/mpirun + openblas: + environment: + set: + BLASLIB: ${prefix}/libopenblas.a + openmpi: + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/MPI + set: + MPIEXEC: ${prefix}/bin/mpiexec + MPIFC: ${prefix}/bin/mpif90 + MPIFORTRAN: ${prefix}/bin/mpif90 + MPIRUN: ${prefix}/bin/mpirun + root: + environment: + set: + ROOTSYS: ${prefix} + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + Cuda: + use_view: Cuda + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/cuda + tcl: + blacklist_implicits: true + include: - cuda - - EM_pckgs: &EM_pckgs + all: + autoload: direct + conflict: + - '{name}' + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/cuda + prepend_path: + ${PACKAGE}_PATH: '{prefix}' + LIBRARY_PATH: '{prefix}/targets/x86_64-linux/lib/stubs' + set: + ${PACKAGE}_DIR: '{prefix}' + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_PATH: '{prefix}' + ${PACKAGE}_VERSION: '{version}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + EM: + use_view: EM + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/EM + tcl: + blacklist_implicits: true + include: - cistem - ctffind - motioncor2 - relion - unblur - - Librairies_pckgs: &Librairies_pckgs + all: + autoload: direct + conflict: + - '{name}' + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/EM + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + HDF5: + use_view: HDF5 + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/HDF5 + tcl: + blacklist_implicits: true + include: + - alps + - h5hut+mpi + - hdf5-blosc + - ioapi + - hdf5+mpi + - netcdf-c + - netcdf-fortran + - netcdf-c +parallel-netcdf + - trilinos + all: + autoload: direct + conflict: + - '{name}' + - HDF5_serial + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/HDF5 + set: + ${PACKAGE}_ROOT: '{prefix}' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + HDF5_serial: + use_view: HDF5_serial + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/HDF5_serial + tcl: + blacklist_implicits: true + include: + - hdf5~mpi + - h5hut~mpi + - ncview + all: + autoload: direct + conflict: + - '{name}' + - HDF5_serial + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/HDF5_serial + set: + ${PACKAGE}_DIR: '{prefix}' + ${PACKAGE}_HOME: '{prefix}' + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib64' + ${PACKAGE}_PREFIX: '{prefix}' + ${PACKAGE}_ROOT: '{prefix}' + ${PACKAGE}_VERSION: '{version}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + Librairies: + use_view: Librairies + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/Librairies + tcl: + blacklist_implicits: true + include: - alsa-lib - gdrcopy - giflib @@ -60,35 +458,62 @@ spack: - wxwidgets - x264 - zlib - - MX_pckgs: &MX_pckgs + all: + autoload: direct + conflict: + - '{name}' + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/Librairies + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + MX: + use_view: MX + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/MX + tcl: + blacklist_implicits: true + include: - cbflib - lz4 - openbabel - visit - - HDF5_pckgs: &HDF5_pckgs - - alps - - h5hut+mpi - - hdf5-blosc - - ioapi - - netcdf-c - - netcdf-fortran - - netcdf-c +parallel-netcdf - - trilinos - - HDF5_serial_pckgs: &HDF5_serial_pckgs - - h5hut~mpi - - ncview - - MPI_pckgs: &MPI_pckgs - - amrex - - boxlib - - cp2k - - cpmd - - elegant - - elpa - - fftw - - gromacs - - lammps - - astra - - Programming_pckgs: &Programming_pckgs + all: + autoload: direct + conflict: + - '{name}' + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/MX + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + Programming: + use_view: Programming + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/Programming + tcl: + blacklist_implicits: true + include: - autoconf - automake - binutils @@ -112,7 +537,43 @@ spack: - r - tcl - tk - - System_pckgs: &System_pckgs + all: + autoload: direct + conflict: + - '{name}' + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/Programming + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + nvhpc: + environment: + set: + ARCH_VERSION: $NVARCH/'$env(PGI_VERSION)' + CPP: '{prefix}/$ARCH_VERSION/compilers/bin/nvprepro' + F90: '{prefix}/$ARCH_VERSION/compilers/bin/pgf90' + F95: '{prefix}/$ARCH_VERSION/compilers/bin/pgf95' + FORTRAN: '{prefix}/$ARCH_VERSION/compilers/bin/pgfortran' + NVARCH: '{arch}' + NVCOMPILERS: '{prefix}' + PGI: '{prefix}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + System: + use_view: System + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/System + tcl: + blacklist_implicits: true + include: - bash - filebench - ior @@ -120,7 +581,32 @@ spack: - nmap - patchelf - unison - - Tools_pckgs: &Tools_pckgs + all: + autoload: direct + conflict: + - '{name}' + environment: + append_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/System + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + Tools: + use_view: Tools + arch_folder: false + enable: + - tcl + roots: + tcl: /afs/psi.ch/sys/spack-rhel7/Tools + tcl: + blacklist_implicits: true + include: - aria2 - asciidoc - coreutils @@ -149,457 +635,307 @@ spack: - visit - xmlto - xz - include: - - sysconfigs/compilers.yaml - - sysconfigs/packages.yaml -#>>> modules.yaml - modules: - Batchsystem: - use_view: Batchsystem - arch_folder: false - enable: - - tcl - roots: - tcl: &Batchsystem_module_root /afs/psi.ch/sys/spack-rhel7/Batchsystem - tcl: - blacklist_implicits: true - include: *Batchsystem_pckgs all: autoload: direct conflict: - - '{name}' + - '{name}' environment: append_path: - # equivalent to module-addgroup Batchsystem - MODULEPATH: *Batchsystem_module_root + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/Tools set: ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - slurm: - environment: - prepend_path: - SLURM_CONF: '/etc/slurm/slurm.conf' - projections: &unified_modules_projections + ${PACKAGE}_VERSION: '{version}' + projections: all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} - ^mpi: 'modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version}' - ~mpi: 'modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version}' - threads=openmp: 'modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version}' - MPI: - use_view: MPI - arch_folder: false - enable: - - tcl - roots: - tcl: &MPI_module_root /afs/psi.ch/sys/spack-rhel7/MPI - tcl: - blacklist_implicits: true - include: *MPI_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - append_path: - MODULEPATH: *MPI_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_VERSION: '{version}' - projections: *unified_modules_projections - Compiler: - use_view: Compiler - arch_folder: false - enable: - - tcl - roots: - tcl: /afs/psi.ch/sys/spack-rhel7/Compiler - tcl: - blacklist_implicits: true - include: *Compiler_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_VERSION: '{version}' - intel-oneapi-mpi: - environment: - append_path: - # equivalent to module-addgroup MPI - MODULEPATH: *MPI_module_root - set: - MPIFC: 'mpiifort' - MPIFORTRAN: 'mpiifort' - MPIEXEC: 'mpiexec.hydra' - MPIRUN: 'mpirun' - I_MPI_ICC: 'mpiicc' - I_MPI_CXX: 'mpiicpc' - I_MPI_F77: 'mpiifort' - I_MPI_F90: 'mpiifort' - I_MPI_FC: 'mpiifort' - mpich: - environment: - append_path: - # equivalent to module-addgroup MPI - MODULEPATH: *MPI_module_root - set: - MPIFC: ${prefix}/bin/mpif90 - MPIFORTRAN: ${prefix}/bin/mpif90 - MPIEXEC: ${prefix}/bin/mpiexec - MPIRUN: ${prefix}/bin/mpirun - openblas: - environment: - set: - BLASLIB: ${prefix}/libopenblas.a - openmpi: - environment: - append_path: - # equivalent to module-addgroup MPI - MODULEPATH: *MPI_module_root - set: - MPIFC: ${prefix}/bin/mpif90 - MPIFORTRAN: ${prefix}/bin/mpif90 - MPIEXEC: ${prefix}/bin/mpiexec - MPIRUN: ${prefix}/bin/mpirun - root: - environment: - set: - ROOTSYS: ${prefix} - projections: *unified_modules_projections - Cuda: - use_view: Cuda - arch_folder: false - enable: - - tcl - roots: - tcl: &Cuda_module_root /afs/psi.ch/sys/spack-rhel7/cuda - tcl: - blacklist_implicits: true - include: *Cuda_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - append_path: - # equivalent to module-addgroup cuda - MODULEPATH: *Cuda_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_PATH: '{prefix}' - projections: *unified_modules_projections - EM: - use_view: EM - arch_folder: false - enable: - - tcl - roots: - tcl: &EM_module_root /afs/psi.ch/sys/spack-rhel7/EM - tcl: - blacklist_implicits: true - include: *EM_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - append_path: - MODULEPATH: *EM_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_VERSION: '{version}' - projections: *unified_modules_projections - HDF5: - use_view: HDF5 - arch_folder: false - enable: - - tcl - roots: - tcl: &HDF5_module_root /afs/psi.ch/sys/spack-rhel7/HDF5 - tcl: - blacklist_implicits: true - include: *HDF5_pckgs - all: - autoload: direct - conflict: - - '{name}' - - 'HDF5_serial' - environment: - append_path: - # equivalent to module-addgroup HDF5 - MODULEPATH: *HDF5_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_ROOT: '{prefix}' - projections: *unified_modules_projections - HDF5_serial: - use_view: HDF5_serial - arch_folder: false - enable: - - tcl - roots: - tcl: &HDF5_serial_module_root /afs/psi.ch/sys/spack-rhel7/HDF5_serial - tcl: - blacklist_implicits: true - include: *HDF5_serial_pckgs - all: - autoload: direct - conflict: - - '{name}' - - 'HDF5_serial' - environment: - append_path: - # equivalent to module-addgroup HDF5_serial - MODULEPATH: *HDF5_serial_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_ROOT: '{prefix}' - projections: *unified_modules_projections - Librairies: - use_view: Librairies - arch_folder: false - enable: - - tcl - roots: - tcl: &Librairies_module_root /afs/psi.ch/sys/spack-rhel7/Librairies - tcl: - blacklist_implicits: true - include: *Librairies_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - append_path: - MODULEPATH: *Librairies_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_VERSION: '{version}' - projections: *unified_modules_projections - MX: - use_view: MX - arch_folder: false - enable: - - tcl - roots: - tcl: &MX_module_root /afs/psi.ch/sys/spack-rhel7/MX - tcl: - blacklist_implicits: true - include: *MX_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - append_path: - MODULEPATH: *MX_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_VERSION: '{version}' - projections: *unified_modules_projections - Programming: - use_view: Programming - arch_folder: false - enable: - - tcl - roots: - tcl: &Programming_module_root /afs/psi.ch/sys/spack-rhel7/Programming - tcl: - blacklist_implicits: true - include: *Programming_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - append_path: - MODULEPATH: *Programming_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_VERSION: '{version}' - projections: *unified_modules_projections - System: - use_view: System - arch_folder: false - enable: - - tcl - roots: - tcl: &System_module_root /afs/psi.ch/sys/spack-rhel7/System - tcl: - blacklist_implicits: true - include: *System_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - append_path: - MODULEPATH: *System_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_VERSION: '{version}' - projections: *unified_modules_projections - Tools: - use_view: Tools - arch_folder: false - enable: - - tcl - roots: - tcl: &Tools_module_root /afs/psi.ch/sys/spack-rhel7/Tools - tcl: - blacklist_implicits: true - include: *Tools_pckgs - all: - autoload: direct - conflict: - - '{name}' - environment: - append_path: - MODULEPATH: *Tools_module_root - set: - ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' - ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' - ${PACKAGE}_VERSION: '{version}' - projections: *unified_modules_projections + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} prefix_inspections: - '': - - CMAKE_PREFIX_PATH + ? '' + : - CMAKE_PREFIX_PATH bin: - - PATH + - PATH include: - - C_INCLUDE_PATH - - CPLUS_INCLUDE_PATH + - C_INCLUDE_PATH + - CPLUS_INCLUDE_PATH lib: - - LIBRARY_PATH - - LD_LIBRARY_PATH + - LIBRARY_PATH + - LD_LIBRARY_PATH lib/pkgconfig: - - PKG_CONFIG_PATH + - PKG_CONFIG_PATH lib64: - - LIBRARY_PATH - - LD_LIBRARY_PATH + - LIBRARY_PATH + - LD_LIBRARY_PATH lib64/pkgconfig: - - PKG_CONFIG_PATH + - PKG_CONFIG_PATH man: - - MANPATH + - MANPATH share/aclocal: - - ACLOCAL_PATH + - ACLOCAL_PATH share/man: - - MANPATH + - MANPATH share/pkgconfig: - - PKG_CONFIG_PATH + - PKG_CONFIG_PATH #<<< specs: - - matrix: - - - $Batchsystem_pckgs - - - $compilers - exclude: - - slurm%oneapi - - matrix: - - - $Compiler_pckgs - - - $compilers - exclude: - - atlas%oneapi - - libxsmm%gcc - - clapack%oneapi - - clhep%oneapi - - cuda%oneapi - - eigen%oneapi - - geant4%oneapi - - googletest%oneapi - - kokkos%oneapi - - libint%gcc tune=cp2k-lmax-6 - - libxc%gcc - - libxsm%gcc - - nvhpc%oneapi+mpi - - openblas threads=none - - openblas%oneapi threads=openmp - - root%oneapi - - superlu%oneapi + - matrix: + - [cmake, cuda, fftw, gromacs, kokkos, mpich, nvhpc, openblas threads=none, openblas + threads=openmp, python, root, slurm, gsl] + - ['%gcc'] + - matrix: + - [boost] + - ['%clang', '%gcc', '%nvhpc', '%oneapi'] + - matrix: + - [hdf5+mpi, hdf5~mpi, netcdf-c, netcdf-fortran, netcdf-c +parallel-netcdf, openmpi] + - ['%gcc', '%nvhpc', '%oneapi'] + - intel-oneapi-mpi%oneapi view: Batchsystem: - link: roots - link_type: symlink - projections: &unified_projections + root: /afs/psi.ch/sys/spack-rhel7/Batchsystem + projections: ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' all: '{name}/{version}/{compiler.name}/{compiler.version}' ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' - threads=openmp: 'modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version}' - root: /afs/psi.ch/sys/spack-rhel7/Batchsystem - select: *Batchsystem_pckgs + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - slurm + link_type: symlink + link: roots Compiler: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/Compiler - select: *Compiler_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - atlas + - boost + - clapack + - clhep + - eigen + - geant4 + - gsl + - googletest + - intel-oneapi-mpi + - kokkos + - libint tune=cp2k-lmax-6 + - libxc + - libxsmm + - mpich + - openblas threads=none + - openblas threads=openmp + - openmpi + - root + - superlu + - vtk + link_type: symlink + link: roots Cuda: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/cuda - select: *Cuda_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - cuda + link_type: symlink + link: roots EM: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/EM - select: *EM_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - cistem + - ctffind + - motioncor2 + - relion + - unblur + link_type: symlink + link: roots HDF5: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/HDF5 - select: *HDF5_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - alps + - h5hut+mpi + - hdf5-blosc + - ioapi + - hdf5+mpi + - netcdf-c + - netcdf-fortran + - netcdf-c +parallel-netcdf + - trilinos + link_type: symlink + link: roots HDF5_serial: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/HDF5_serial - select: *HDF5_serial_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - hdf5~mpi + - h5hut~mpi + - ncview + link_type: symlink + link: roots Librairies: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/Librairies - select: *Librairies_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - alsa-lib + - gdrcopy + - giflib + - gmp + - hwloc + - isl + - knem + - libtasn1 + - mpc + - mpfr + - nettle + - pmix + - ucx + - udunits + - wxwidgets + - x264 + - zlib + link_type: symlink + link: roots MPI: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/MPI - select: *MPI_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - amrex + - boxlib + - cp2k + - cpmd + - elegant + - elpa + - fftw + - gromacs + - lammps + - astra + link_type: symlink + link: roots MX: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/MX - select: *MX_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - cbflib + - lz4 + - openbabel + - visit + link_type: symlink + link: roots Programming: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/Programming - select: *Programming_pckgs + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - autoconf + - automake + - binutils + - bison + - cmake + - erlang + - gcc + - go + - intel + - openjdk + - julia + - libtool + - lua + - m4 + - nasm + - perl + - nvhpc + - python + - py-tensorflow + - qt + - r + - tcl + - tk + link_type: symlink + link: roots System: - link: roots - link_type: symlink - projections: *unified_projections root: /afs/psi.ch/sys/spack-rhel7/System - select: *System_pckgs - Tools: - link: roots + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - bash + - filebench + - ior + - mdtest + - nmap + - patchelf + - unison link_type: symlink - projections: *unified_projections + link: roots + Tools: root: /afs/psi.ch/sys/spack-rhel7/Tools - select: *Tools_pckgs \ No newline at end of file + projections: + ^mpi: '{name}/{version}/{^mpi.name}/{^mpi.version}/{compiler.name}/{compiler.version}' + all: '{name}/{version}/{compiler.name}/{compiler.version}' + ~mpi: '{name}_serial/{version}/{compiler.name}/{compiler.version}' + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + select: + - 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 + link_type: symlink + link: roots