FIX: merlin env now software dependent

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

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

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

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