ADD: description of entire software stack

env/merlin/spack.yaml

@@ -1,13 +1,143 @@
-# This is a Spack Environment file.
-#
-# It describes a set of packages to be installed, along with
-# configuration settings.
 spack:
+  definitions:
+  - compiler_pckg:
+    - atlas
+    - boost
+    - clapack
+    - clhep
+    - cuda
+    - eigen
+    - geant4
+    - gsl
+    - googletest
+    - hdf5~mpi%nvhpc
+    - hdf5~mpi%gcc
+    - hdf5~mpi%oneapi
+    - kokkos
+    - libint%oneapi tune=cp2k-lmax-6
+    - libxc%oneapi
+    - libxsmm%oneapi
+    - mpich%oneapi
+    - nvhpc%gcc+mpi
+    - openblas%gcc threads=none
+    - openblas%oneapi threads=none
+    - openblas%gcc threads=openmp
+    - openmpi%nvhpc
+    - openmpi%gcc
+    - openmpi%oneapi
+    - root%gcc
+    - superlu%gcc
+    - vtk%gcc
+    - vtk%oneapi
+  - EM_pckg:
+    - cistem
+    - ctffind
+    - motioncor2
+    - relion
+    - unblur
+  - librairies_pckg:
+    - alsa-lib
+    - gdrcopy
+    - giflib
+    - gmp
+    - hwloc
+    - isl
+    - knem
+    - libtasn1
+    - mpc
+    - mpfr
+    - nettle
+    - pmix
+    - ucx
+    - udunits
+    - wxwidgets
+    - x264
+    - zlib
+  - MX_pckg: 
+    - cbflib
+    - lz4
+    - openbabel
+    - visit
+  - programming_pckg:
+    - autoconf
+    - automake
+    - binutils
+    - bison
+    - cmake
+    - cuda
+    - erlang
+    - gcc
+    - go
+    - intel-oneapi-mpi
+    - intel
+    - openjdk
+    - julia
+    - libtool
+    - lua
+    - m4
+    - mathematica
+    - matlab
+    - nasm
+    - perl
+    - nvhpc
+    - python
+    - py-tensorflow
+    - qt
+    - r
+    - tcl
+    - tk
+  - system_pckg:
+    - bash
+    - filebench
+    - ior
+    - mdtest
+    - mxm
+    - nmap
+    - patchelf
+    - unison
+  - tools_pckg:
+    - aria2
+    - asciidoc
+    - coreutils
+    - emacs
+    - ffmpeg
+    - gams
+    - gaussian
+    - gettext
+    - git
+    - global
+    - gnupg
+    - gnuplot
+    - gnutls
+    - hdfview
+    - krb5
+    - kubernetes
+    - namd
+    - ncview
+    - openjpeg
+    - openssl
+    - orca
+    - paraview
+    - texlive
+    - tmux
+    - uncrustify
+    - vim
+    - visit
+    - xmlto
+    - xz
+  concretizer:
+    unify: false
+  view: true
   include:
   - sysconfigs/config.yaml
   - sysconfigs/compilers.yaml
   - sysconfigs/packages.yaml
   - sysconfigs/modules.yaml
-  view: true
-  concretizer:
-    unify: false
+  specs:
+  - $compiler_pckg
+  - $EM_pckg
+  - $MX_pckg
+  - $librairies_pckg
+  - $programming_pckg
+  - $system_pckg
+  - $tools_pckg