From 6226b1062195ed393f9194bedf414cef7a8dcf90 Mon Sep 17 00:00:00 2001 From: Germann Elsa Sylvia Date: Fri, 30 Sep 2022 15:27:15 +0200 Subject: [PATCH] FIX: merlin env now software dependent --- env/merlin/all/spack.yaml | 900 +++++++++++++++++++++++ env/merlin/all/sysconfigs/compilers.yaml | 93 +++ env/merlin/all/sysconfigs/config.yaml | 6 + env/merlin/all/sysconfigs/packages.yaml | 287 ++++++++ 4 files changed, 1286 insertions(+) create mode 100644 env/merlin/all/spack.yaml create mode 100644 env/merlin/all/sysconfigs/compilers.yaml create mode 100644 env/merlin/all/sysconfigs/config.yaml create mode 100644 env/merlin/all/sysconfigs/packages.yaml diff --git a/env/merlin/all/spack.yaml b/env/merlin/all/spack.yaml new file mode 100644 index 0000000..c8aaa01 --- /dev/null +++ b/env/merlin/all/spack.yaml @@ -0,0 +1,900 @@ +spack: + concretizer: + unify: when_possible + definitions: + - mpi: + - ^openmpi@4.1.4%gcc@8.3.0+cuda fabrics=ucx,xpmem,knem,ofi,cma,hcoll schedulers=slurm + +pmi ^ucx@1.13.0 ^cuda@11.5.1 ^slurm@21-08-8-2 ^hwloc@2.7.1 ^knem@1.1.4 ^xpmem@2.6.5-36 + ^pmix@4.1.2 + - python: + - ^py-numpy@1.19.5%gcc@8.3.0 ^python@3.6.13%gcc@8.3.0 + - blas: + - ^openblas%gcc@8.3.0 + 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 + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + prepend_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 + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + prepend_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 + - clapack + - boost + - clhep + - eigen + - geant4 + - googletest + - gsl + - intel-oneapi-mpi + - kokkos + - libint + - libxc + - libxsmm + - mpich + - openblas + - openmpi + - root + - superlu + - vtk + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + intel-oneapi-mpi: + environment: + prepend_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: + prepend_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: + prepend_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 + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + 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 + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + prepend_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 + - trilinos + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + - HDF5_serial + environment: + prepend_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 + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + - HDF5_serial + environment: + prepend_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 + - gmp + - hwloc + - isl + - knem + - libtasn1 + - mpc + - mpfr + - nettle + - pmix + - ucx + - udunits + - wxwidgets + - x264 + - zlib + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + prepend_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 + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + prepend_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 + - bison + - cmake + - erlang + - gcc + - go + - intel + - openjdk + - julia + - libtool + - lua + - m4 + - nasm + - perl + - nvhpc+mpi + - python + - py-tensorflow + - qt + - r + - tcl + - tk + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + prepend_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 + - mdtest + - nmap + - patchelf + - unison + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + prepend_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 + - 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 + exclude: + - '%clang@12.0.0' + - '%dpcpp@2022.1.0' + - '%gcc@8.3.0' + - '%gcc@12.1.0' + - '%intel@2021.6.0' + - '%nvhpc@21.5' + - '%oneapi@2022.1.0' + all: + autoload: direct + conflict: + - '{name}' + environment: + prepend_path: + MODULEPATH: /afs/psi.ch/sys/spack-rhel7/Tools + set: + ${PACKAGE}_INCLUDE_DIR: '{prefix}/include' + ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib' + ${PACKAGE}_VERSION: '{version}' + projections: + all: modulefiles/{compiler.name}/{compiler.version}/{name}/{version} + ^mpi: modulefiles/{compiler.name}/{compiler.version}/{name}/{version}/{^mpi.name}/{^mpi.version} + ~mpi: modulefiles/{compiler.name}/{compiler.version}/{name}_serial/{version} + threads=openmp: modulefiles/{compiler.name}/{compiler.version}/{name}_OMP/{version} + prefix_inspections: + ? '' + : - CMAKE_PREFIX_PATH + bin: + - PATH + include: + - C_INCLUDE_PATH + - CPLUS_INCLUDE_PATH + lib: + - LIBRARY_PATH + - LD_LIBRARY_PATH + lib/pkgconfig: + - PKG_CONFIG_PATH + lib64: + - LIBRARY_PATH + - LD_LIBRARY_PATH + lib64/pkgconfig: + - PKG_CONFIG_PATH + man: + - MANPATH + share/aclocal: + - ACLOCAL_PATH + share/man: + - MANPATH + share/pkgconfig: + - PKG_CONFIG_PATH +#<<< + specs: + # - matrix: + # - [alps, geant4] + # - ['%gcc@8.3.0'] + # - [$mpi] + # - [$blas] + # - [^boost@1.63.0+python+numpy cxxstd=11 +icu ^icu4c cxxstd=11] + # - [$python] + # - matrix: + # - [gromacs, h5hut+mpi, lammps, visit] + # - ['%gcc@12.1.0'] + # - [$mpi] + # - [$blas] + # - [$python] + # - matrix: + # - [cp2k@9.1] + # - ['%oneapi'] + - matrix: + - [relion +cuda] + - ['%nvhpc'] + - [^openmpi%nvhpc] + - [^openblas] + - [^llvm%gcc@8.3.0] + view: + Batchsystem: + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - slurm + link_type: symlink + Compiler: + root: /afs/psi.ch/sys/spack-rhel7/Compiler + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - atlas + - clapack + - boost + - clhep + - eigen + - geant4 + - googletest + - gsl + - intel-oneapi-mpi + - kokkos + - libint + - libxc + - libxsmm + - mpich + - openblas + - openmpi + - root + - superlu + - vtk + link_type: symlink + Cuda: + root: /afs/psi.ch/sys/spack-rhel7/cuda + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - cuda + link_type: symlink + EM: + root: /afs/psi.ch/sys/spack-rhel7/EM + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - cistem + - ctffind + - motioncor2 + - relion + - unblur + link_type: symlink + HDF5: + root: /afs/psi.ch/sys/spack-rhel7/HDF5 + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - alps + - h5hut+mpi + - hdf5-blosc + - ioapi + - hdf5+mpi + - netcdf-c + - netcdf-fortran + - netcdf-c + - trilinos + link_type: symlink + HDF5_serial: + root: /afs/psi.ch/sys/spack-rhel7/HDF5_serial + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - hdf5~mpi + - h5hut~mpi + - ncview + link_type: symlink + Librairies: + root: /afs/psi.ch/sys/spack-rhel7/Librairies + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - alsa-lib + - gdrcopy + - giflib + - gmp + - hwloc + - isl + - knem + - libtasn1 + - mpc + - mpfr + - nettle + - pmix + - ucx + - udunits + - wxwidgets + - x264 + - zlib + link_type: symlink + MPI: + root: /afs/psi.ch/sys/spack-rhel7/MPI + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - amrex + - boxlib + - cp2k + - cpmd + - elegant + - elpa + - fftw + - gromacs + - lammps + - astra + link_type: symlink + MX: + root: /afs/psi.ch/sys/spack-rhel7/MX + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - cbflib + - lz4 + - openbabel + - visit + link_type: symlink + Programming: + root: /afs/psi.ch/sys/spack-rhel7/Programming + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - autoconf + - automake + - binutils + - bison + - cmake + - erlang + - gcc + - go + - intel + - openjdk + - julia + - libtool + - lua + - m4 + - nasm + - perl + - nvhpc+mpi + - python + - py-tensorflow + - qt + - r + - tcl + - tk + link_type: symlink + System: + root: /afs/psi.ch/sys/spack-rhel7/System + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.version}' + select: + - bash + - filebench + - ior + - mdtest + - nmap + - patchelf + - unison + link_type: symlink + Tools: + root: /afs/psi.ch/sys/spack-rhel7/Tools + 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: '{name}_OMP/{version}/{compiler.name}/{compiler.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 diff --git a/env/merlin/all/sysconfigs/compilers.yaml b/env/merlin/all/sysconfigs/compilers.yaml new file mode 100644 index 0000000..f0662b8 --- /dev/null +++ b/env/merlin/all/sysconfigs/compilers.yaml @@ -0,0 +1,93 @@ +--- +compilers: + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx + cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/dpcpp + f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx + fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx + spec: dpcpp@2022.1.0 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icc + cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/icpc + f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort + fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/intel64/ifort + spec: intel@2021.6.0 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icx + cxx: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/icpx + f77: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx + fc: /opt/psi/Programming/intel/22.2/compiler/2022.1.0/linux/bin/ifx + spec: oneapi@2022.1.0 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/gcc/8.3.0/bin/gcc + cxx: /opt/psi/Programming/gcc/8.3.0/bin/g++ + f77: /opt/psi/Programming/gcc/8.3.0/bin/gfortran + fc: /opt/psi/Programming/gcc/8.3.0/bin/gfortran + spec: gcc@8.3.0 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/gcc/12.1.0/bin/gcc + cxx: /opt/psi/Programming/gcc/12.1.0/bin/g++ + f77: /opt/psi/Programming/gcc/12.1.0/bin/gfortran + fc: /opt/psi/Programming/gcc/12.1.0/bin/gfortran + spec: gcc@12.1.0 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang + cxx: /opt/psi/Programming/clang/12.0.0_rhel7/bin/clang++ + f77: null + fc: null + spec: clang@12.0.0 + target: x86_64 + - compiler: + environment: {} + extra_rpaths: [] + flags: {} + modules: [] + operating_system: rhel7 + paths: + cc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc + cxx: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvc++ + f77: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran + fc: /opt/psi/Programming/pgi/21.5/Linux_x86_64/21.5/compilers/bin/nvfortran + spec: nvhpc@21.5 + target: x86_64 \ No newline at end of file diff --git a/env/merlin/all/sysconfigs/config.yaml b/env/merlin/all/sysconfigs/config.yaml new file mode 100644 index 0000000..729b864 --- /dev/null +++ b/env/merlin/all/sysconfigs/config.yaml @@ -0,0 +1,6 @@ +config: + build_stage: + - /scratch/spack-rhel7 + install_tree: + root: /scratch/spack-rhel7/spack-install + source_cache: /scratch/spack-rhel7/spack/var/spack/cache \ No newline at end of file diff --git a/env/merlin/all/sysconfigs/packages.yaml b/env/merlin/all/sysconfigs/packages.yaml new file mode 100644 index 0000000..236842c --- /dev/null +++ b/env/merlin/all/sysconfigs/packages.yaml @@ -0,0 +1,287 @@ +--- +packages: + all: + compiler: + - gcc@12.1.0 + permissions: + read: user + write: user + target: + - haswell + providers: + pkgconfig: [pkg-config] + binutils: + buildable: false + externals: + - prefix: /usr + spec: binutils@2.38 + bzip2: + buildable: false + externals: + - prefix: /usr + spec: bzip2@1.0.6 + cpio: + buildable: false + externals: + - prefix: /usr + spec: cpio@2.11 + curl: + buildable: false + externals: + - prefix: /usr + spec: curl@7.29.0 + cvs: + buildable: false + externals: + - prefix: /usr + spec: cvs@1.11.23 + diffutils: + buildable: false + externals: + - prefix: /usr + spec: diffutils@3.3 + doxygen: + buildable: false + externals: + - prefix: /usr + spec: doxygen@1.8.5 + expat: + buildable: false + externals: + - prefix: /usr + spec: expat@1.6.0 + file: + externals: + - prefix: /usr + spec: file@5.11 + findutils: + buildable: false + externals: + - prefix: /usr + spec: findutils@4.5.11 + flex: + buildable: false + externals: + - prefix: /usr + spec: flex@2.5.37+lex + # E.G: only available from already downloaded source, so I put it here + gams: + externals: + - prefix: /opt/psi/Tools/GAMS/31.1.1/gams31.1_linux_x64_64_sfx + spec: gams@31.1.1 + gawk: + buildable: false + externals: + - prefix: /usr + spec: gawk@4.0.2 + ghostscript: + buildable: false + externals: + - prefix: /usr + spec: ghostscript@9.25 + git: + buildable: false + externals: + - prefix: /usr + spec: git@1.8.3.1~tcltk + glew: + buildable: false + externals: + - prefix: /usr + spec: glew@1.10.0 + gmake: + buildable: false + externals: + - prefix: /usr + spec: gmake@3.82 + groff: + buildable: false + externals: + - prefix: /usr + spec: groff@1.22.2 + hcoll: + buildable: false + externals: + - prefix: /opt/mellanox/hcoll + spec: hcoll@3.9.1927 + fftw: + buildable: false + externals: + - prefix: /usr + spec: fftw@3.3.3 + intel-oneapi-mkl: + buildable: false + externals: + - prefix: /opt/psi/Programming/intel/22.2 + spec: intel-oneapi-mkl@2022.1.0 + intel-oneapi-mpi: + buildable: false + externals: + - prefix: /opt/psi/Programming/intel/22.2 + spec: intel-oneapi-mpi@2021.6.0 + libcroco: + buildable: false + externals: + - prefix: /usr + spec: libcroco@0.6.13 + libevent: + buildable: false + externals: + - prefix: /usr + spec: libevent@2.0 + libfabric: + buildable: false + externals: + - prefix: /usr + spec: libfabric@1.10.2 + libfuse: + buildable: false + externals: + - prefix: /usr + spec: libfuse@3.6.1 + libice: + buildable: false + externals: + - prefix: /usr + spec: libice@6.3.0 + libjpeg-turbo: + buildable: false + externals: + - prefix: /usr + spec: libjpeg-turbo@62.1.0 + libpthread: + buildable: false + externals: + - prefix: /usr + spec: libpthread@2.17 + libpthread-stubs: + buildable: false + externals: + - prefix: /usr + spec: libpthread-stubs@0.4 + libreadline: + buildable: false + externals: + - prefix: /usr + spec: libreadline@6.2 + libtiff: + buildable: false + externals: + - prefix: /usr + spec: libtiff@5.2.0 + libx11: + buildable: false + externals: + - prefix: /usr + spec: libx11@6.3.0 + libxext: + buildable: false + externals: + - prefix: /usr + spec: libxext@6.4.0 + libxft: + buildable: false + externals: + - prefix: /usr + spec: libxft@2.3.2 + libxpm: + buildable: false + externals: + - prefix: /usr + spec: libxpm@4.11.0 + libxt: + buildable: false + externals: + - prefix: /usr + spec: libxt@6.0.0 + m4: + buildable: false + externals: + - prefix: /usr + spec: m4@1.4.16 + # E.G: only available from already downloaded source, so I put it here + mxm: + buildable: false + externals: + - prefix: /opt/psi/System/mxm/3.6.3104 + spec: mxm@3.6.3104 + ncurses: + buildable: false + externals: + - prefix: /usr + spec: ncurses@5.9.20130511 + nlohmann-json: + buildable: false + externals: + - prefix: /usr + spec: nlohmann-json@3.10.5 + numactl: + buildable: false + externals: + - prefix: /usr + spec: numactl@2.0.14 + openssh: + buildable: false + externals: + - prefix: /usr + spec: openssh@7.4p1 + openssl: + buildable: false + externals: + - prefix: /usr + spec: openssl@1.0.2k-fips + pcre: + buildable: false + externals: + - prefix: /usr + spec: pcre@8.32 + pkg-config: + buildable: false + externals: + - prefix: /usr + spec: pkg-config@0.27.1 + rsync: + buildable: false + externals: + - prefix: /usr + spec: rsync@3.1.2 + ruby: + buildable: false + externals: + - prefix: /usr + spec: ruby@2.0.0p648 + sed: + buildable: false + externals: + - prefix: /usr + spec: sed@4.2.2 + sqlite: + buildable: false + externals: + - prefix: /usr + spec: sqlite@3.7.17 + subversion: + buildable: false + externals: + - prefix: /usr + spec: subversion@1.7.14 + tar: + buildable: false + externals: + - prefix: /usr + spec: tar@1.26 + texinfo: + buildable: false + externals: + - prefix: /usr + spec: texinfo@5.1 + xerces-c: + buildable: false + externals: + - prefix: /usr + spec: xerces-c@3.1 + xz: + buildable: false + externals: + - prefix: /usr + spec: xz@5.2.2 \ No newline at end of file