ADD: rhel8 envs

env/rhel7/x86_64/admin/stable/spack.yaml

@@ -13,8 +13,8 @@ spack:
     - gcc_12.3.0_openmpi:
       - opal@master/l4dkgyf
   include:
-  - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+  - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
-  - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+  - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:

env/rhel7/x86_64/admin/testing/spack.yaml

@@ -8,8 +8,8 @@ spack:
       # Strongly adviced to avoid problems with buildcaches
       padded_length: 256
   include:
-    - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
-    - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:

env/rhel7/x86_64/admin/unstable/spack.yaml

@@ -21,8 +21,8 @@ spack:
     - oneapi_2024.1.0_openmpi:
       - gromacs@2024.1/pi5t2pp # ~cuda
   include:
-    - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
-    - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:

env/rhel7/x86_64/sysconfigs/compilers.yaml

@@ -15,10 +15,10 @@ compilers:
   - compiler:
       spec: gcc@=12.3.0
       paths:
-        cc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gcc
+        cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gcc
-        cxx: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/g++
+        cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/g++
-        f77: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
+        f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
-        fc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
+        fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
       flags: {}
       operating_system: rhel7
       target: x86_64
@@ -28,10 +28,10 @@ compilers:
   - compiler:
       spec: oneapi@=2024.1.0
       paths:
-        cc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icx
+        cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icx
-        cxx: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icpx
+        cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icpx
-        f77: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
+        f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
-        fc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
+        fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
       flags: {}
       operating_system: rhel7
       target: x86_64

env/rhel7/x86_64/users/stable/spack.yaml

@@ -2,10 +2,10 @@ spack:
   concretizer:
     unify: false
   include:
-    - $spack/spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
-    - $spack/spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
+    - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
   include_concrete:
-    - /afs/psi.ch/sys/spack/system/spack-psi/env/rhel7/x86_64/admin/stable
+    - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
   specs: []
   upstreams:
     stable:

env/rhel7/x86_64/users/unstable/spack.yaml

@@ -2,11 +2,11 @@ spack:
   concretizer:
     unify: false
   include:
-    - $spack/spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
-    - $spack/spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
+    - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
   include_concrete:
-    - /afs/psi.ch/sys/spack/system/spack-psi/env/rhel7/x86_64/admin/stable
+    - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
-    - /afs/psi.ch/sys/spack/system/spack-psi/env/rhel7/x86_64/admin/unstable
+    - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable
   specs: []
   upstreams:
     stable:

env/rhel8/x86_64/admin/stable/spack.yaml

@@ -0,0 +1,35 @@
+spack:
+  concretizer:
+    unify: false
+  config:
+    install_tree:
+      root: $spack/opt/spack/stable
+  definitions:
+    - compilers:
+      - gcc@=12.3.0
+      - intel-oneapi-compilers@=2024.1.0
+    - gcc_4.8.5:
+      - fpart@1.6.0/lcygtky
+    - gcc_12.3.0_openmpi:
+      - opal@master/l4dkgyf
+  include:
+  - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+  - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+  mirrors:
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/stable/modulefiles
+  specs:
+  - matrix:
+    - [$compilers]
+    - ['%gcc@4.8.5']
+  - matrix:
+    - [$gcc_4.8.5]
+    - ['%gcc@4.8.5']
+  - matrix:
+    - [$gcc_12.3.0_openmpi]
+    - [^openmpi%gcc]
+    - ['%gcc@12.3.0']
+  view: false

env/rhel8/x86_64/admin/testing/spack.yaml

@@ -0,0 +1,20 @@
+---
+spack:
+  concretizer:
+    unify: false
+  config:
+    install_tree:
+      root: $spack/opt/spack/testing
+      # Strongly adviced to avoid problems with buildcaches
+      padded_length: 256
+  include:
+    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+  mirrors:
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/testing/modulefiles
+  specs: []
+  view: false

env/rhel8/x86_64/admin/unstable/spack.yaml

@@ -0,0 +1,44 @@
+---
+spack:
+  concretizer:
+    unify: false
+  config:
+    install_tree:
+      root: $spack/opt/spack/unstable
+  definitions:
+    - gcc_12.3.0:
+      - cellranger@8.0.1/6h63gx
+      - fastqc@0.12.1/dkkcfu5
+      - ffbidx@main/vyjua6z
+      - sratoolkit@3.1.1/2szh2jy
+      - star@2.7.11a/icumpki
+    - gcc_12.3.0_openmpi:
+      - cp2k@2024.1/2bayb45 # ~cuda
+      - cp2k@2024.1/exkrpix # +cuda
+      - quantum-espresso@7.3.1/yuxkoz2 # hdf5=parallel
+      - py-alphafold@2.3.2/rrfdppp # ~cuda
+      - py-alphafold@2.3.2/tqziprv # +cuda
+    - oneapi_2024.1.0_openmpi:
+      - gromacs@2024.1/pi5t2pp # ~cuda
+  include:
+    - $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/compilers.yaml
+  mirrors:
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/unstable/modulefiles
+  specs:
+  - matrix:
+    - [$gcc_12.3.0]
+    - ['%gcc@12.3.0']
+  - matrix:
+    - [$gcc_12.3.0_openmpi]
+    - [^openmpi%gcc]
+    - ['%gcc@12.3.0']
+  - matrix:
+    - [$oneapi_2024.1.0_openmpi]
+    - [^openmpi%oneapi]
+    - ['%oneapi@2024.1.0']
+  view: false

env/rhel8/x86_64/sysconfigs/compilers.yaml

@@ -0,0 +1,14 @@
+compilers:
+  - compiler:
+      environment: {}
+      extra_rpaths: []
+      flags: {}
+      modules: []
+      operating_system: rhel8
+      paths:
+        cc: /usr/bin/gcc
+        cxx: /usr/bin/g++
+        f77: /usr/bin/gfortran
+        fc: /usr/bin/gfortran
+      spec: gcc@8.5.0
+      target: x86_64

env/rhel8/x86_64/sysconfigs/packages.yaml

@@ -0,0 +1,224 @@
+---
+packages:
+  all:
+    compiler: [gcc@8.5.0, oneapi, nvhpc]
+    prefer:
+    - spec: '^openmpi'
+    providers:
+      blas: [openblas, intel-oneapi-mkl, nvhpc]
+      lapack: [openblas, intel-oneapi-mkl, nvhpc]
+      mpi: [openmpi, mpich, intel-oneapi-mpi]
+      pkgconfig: [pkg-config]
+    require:
+    - spec: 'target=skylake_avx512'
+      when: "%nvhpc"
+      message: "nvhpc compilers cannot target generic x86_64 microarchitecture."
+    - spec: "os=rhel8"
+    target: [x86_64]
+    # Default GPU arch
+    variants:
+      - cuda_arch=60
+  autoconf:
+    require: '%gcc@8.5.0'
+  automake:
+    require: '%gcc@8.5.0'
+  berkeley-db:
+    require: '%gcc@8.5.0'
+  binutils:
+    require: '%gcc@8.5.0'
+  boost:
+    require: '%gcc'
+  bzip2:
+    require: '%gcc@8.5.0'
+  ca-certificates-mozilla:
+    require: '%gcc@8.5.0'
+  cairo:
+    require: '%gcc@8.5.0'
+  cmake:
+    require: '%gcc'
+  coreutils:
+    require: '%gcc@8.5.0'
+  cp2k:
+    require: 'build_system=makefile'
+  cpio:
+    require: '%gcc'
+  ctffind:
+    require: '%gcc'
+  # Makes sure the binary works on any sytem (incl. Gwendolen)
+  cuda:
+    require: '@12.2:'
+  curl:
+    require: '%gcc@8.5.0'
+  cvs:
+    require: '%gcc@8.5.0'
+  diffutils:
+    require: '%gcc@8.5.0'
+  doxygen:
+    require: '%gcc'
+  expat:
+    require: '%gcc@8.5.0'
+  file:
+    require: '%gcc@8.5.0'
+  findutils:
+    require: '%gcc@8.5.0'
+  flex:
+    require: '%gcc@8.5.0'
+  fltk:
+    require: '%gcc'
+  fontconfig:
+    require: '%gcc'
+  freetype:
+    require: '%gcc@8.5.0'
+  gams:
+    require: '%gcc@8.5.0'
+  gawk:
+    require: '%gcc@8.5.0'
+  gcc:
+    require: '%gcc@8.5.0'
+  gdbm:
+    require: '%gcc@8.5.0'
+  gettext:
+    buildable: false
+    externals:
+      - prefix: /usr
+        spec: gettext@0.19.8.1
+  ghostscript:
+    require: '%gcc@8.5.0'
+  git:
+    require: '%gcc@8.5.0'
+  glew:
+    require: '%gcc'
+  gmake:
+    require: '%gcc@8.5.0'
+  groff:
+    require: '%gcc@8.5.0'
+  harfbuzz:
+    require: '%gcc'
+  hcoll:
+    require: '%gcc@8.5.0'
+  icu4c:
+    require: '@67.1%gcc@12.3.0'
+  intel-oneapi-compilers:
+    require: '%gcc@8.5.0'
+  libbsd:
+    require: '%gcc@8.5.0'
+  libcroco:
+    require: '%gcc@8.5.0'
+  libepoxy:
+    require: '%gcc@8.5.0'
+  libevent:
+    require: '%gcc@8.5.0'
+  libfuse:
+    require: '%gcc@8.5.0'
+  libice:
+    require: '%gcc@8.5.0'
+  libiconv:
+    require: '%gcc@8.5.0'
+  libidn2:
+    require: '%gcc@8.5.0'
+  libjpeg-turbo:
+    require: '%gcc@8.5.0'
+  libmd:
+    require: '%gcc@8.5.0'
+  libpciaccess:
+    require: '%gcc@8.5.0'
+  libpthread:
+    require: '%gcc@8.5.0'
+  libpthread-stubs:
+    require: '%gcc@8.5.0'
+  libreadline:
+    require: '%gcc@8.5.0'
+  librsvg:
+    require: '%gcc'
+  libsigsegv:
+    require: '%gcc@8.5.0'
+  libtiff:
+    require: '%gcc'
+  libtool:
+    require: '%gcc@8.5.0'
+  libx11:
+    require: '%gcc@8.5.0'
+  libxcb:
+    require: '%gcc@8.5.0'
+  libxext:
+    require: '%gcc@8.5.0'
+  libxft:
+    require: '%gcc'
+  libxml2:
+    require: '%gcc@8.5.0'
+  libxpm:
+    require: '%gcc@8.5.0'
+  libxt:
+    require: '%gcc'
+  m4:
+    require: '%gcc@8.5.0'
+  ncurses:
+    require: '%gcc@8.5.0'
+  ninja:
+    require: '%gcc@8.5.0'
+  nlohmann-json:
+    require: '%gcc@8.5.0'
+  numactl:
+    require: '%gcc@8.5.0'
+  nvhpc:
+    require: '%gcc@8.5.0 install_type=network'
+  openblas:
+    require: '%gcc'
+  openmpi:
+    require:
+      - spec: schedulers=slurm fabrics=auto pmi-interface=pmix +cxx +cuda +legacylaunchers
+      - spec: '+cxx_exceptions'
+        when: '%gcc'
+  openssh:
+    require: '%gcc@8.5.0'
+  openssl:
+    require: '%gcc@8.5.0'
+  pcre2:
+    require: '%gcc@8.5.0'
+  perl:
+    require: '%gcc@8.5.0'
+  pkg-config:
+    require: '%gcc@8.5.0'
+  py-numpy:
+    require: '%gcc@12.3.0'
+  python:
+    require: '%gcc'
+  readline:
+    require: '%gcc@8.5.0'
+  rsync:
+    require: '%gcc@8.5.0'
+  ruby:
+    require: '%gcc@8.5.0'
+  sed:
+    require: '%gcc@8.5.0'
+  slurm:
+    buildable: false
+    externals:
+      - prefix: /usr
+        spec: slurm@24-05-2-1 +pmix +hwloc +hdf5 +mariadb +pam
+  sqlite:
+    require: '%gcc@8.5.0'
+  subversion:
+    require: '%gcc@8.5.0'
+  tar:
+    require: '%gcc@8.5.0'
+  texinfo:
+    require: '%gcc@8.5.0'
+  unuran:
+    require: '%gcc@8.5.0'
+  util-linux-uuid:
+    require: '%gcc@8.5.0'
+  util-macros:
+    require: '%gcc@8.5.0'
+  valgrind:
+    require: '%gcc@8.5.0'
+  xerces-c:
+    require: '%gcc@8.5.0'
+  xxhash:
+    require: '%gcc@8.5.0'
+  xz:
+    require: '%gcc@8.5.0'
+  zlib:
+    require: '%gcc@8.5.0'
+  zstd:
+    require: '%gcc@8.5.0'

env/rhel8/x86_64/users/stable/spack.yaml

@@ -0,0 +1,14 @@
+spack:
+  concretizer:
+    unify: false
+  include:
+    - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/compilers.yaml
+  include_concrete:
+    - /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
+  specs: []
+  upstreams:
+    stable:
+      install_tree: >-
+        $spack/opt/spack/stable
+  view: false

env/rhel8/x86_64/users/unstable/spack.yaml

@@ -0,0 +1,16 @@
+spack:
+  concretizer:
+    unify: false
+  include:
+    - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/compilers.yaml
+  include_concrete:
+    - /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
+    - /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable
+  specs: []
+  upstreams:
+    stable:
+      install_tree: $spack/opt/spack/stable
+    unstable:
+      install_tree: $spack/opt/spack/unstable
+  view: false

env/sles15/aarch64/admin/stable/spack.yaml

@@ -0,0 +1,25 @@
+---
+spack:
+  concretizer:
+    unify: false
+  config:
+    install_tree:
+      root: $spack/opt/spack/stable
+  definitions:
+  - gcc_12.3_mpich:
+    - relion@4.0.1/ve5sish     #+cuda
+  include:
+    - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+  mirrors:
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/stable/modulefiles
+  specs:
+  - matrix:
+    - [$gcc_12.3_mpich]
+    - ['%gcc@12.3']
+    - [^cray-mpich]
+  view: false

env/sles15/aarch64/admin/testing/spack.yaml

@@ -0,0 +1,19 @@
+spack:
+  concretizer:
+    unify: false
+  config:
+    install_tree:
+      root: $spack/opt/spack/testing
+      # Strongly adviced to avoid problems with buildcaches
+      padded_length: 256
+  include:
+  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+  mirrors:
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/testing/modulefiles
+  specs: []
+  view: false

env/sles15/aarch64/admin/unstable/spack.yaml

@@ -0,0 +1,53 @@
+spack:
+  concretizer:
+    unify: false
+  config:
+    install_tree:
+      root: $spack/opt/spack/unstable
+  definitions:
+  - gcc_7.5.0:
+    - visit@3.3.3/fo37wwb
+  - gcc_12.3:
+    - fastqc@0.12.1/eyuqqvf
+    - ffbidx@main/lfacuhw
+    - star@2.7.11a/gdgr2ea
+    - sratoolkit@3.1.1/7oqp6a3
+  - gcc_12.3_mpich:
+    - cp2k@2024.1/2jesise     #~cuda
+    - cp2k@2024.1/zqm5fme     #+cuda
+    - quantum-espresso@7.3.1/n6mulig     #~cuda
+    - opal@2024.1.0/mhg3mdx
+    - py-alphafold@2.3.2/xkw7tfm     #+cuda
+  - gcc_12.3_openmpi:
+    - gromacs@2024.1/3n7qspb     #+cuda
+  - nvhpc_23.9_openmpi:
+    - quantum-espresso@7.3.1/le35al7 #+cuda
+  include:
+  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+  mirrors:
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/unstable/modulefiles
+  specs:
+  - matrix:
+    - [$gcc_7.5.0]
+    - ['%gcc@7.5.0']
+  - matrix:
+    - [$gcc_12.3]
+    - ['%gcc@12.3']
+  - matrix:
+    - [$gcc_12.3_mpich]
+    - ['%gcc@12.3']
+    - [^cray-mpich]
+  - matrix:
+    - [$gcc_12.3_openmpi]
+    - ['%gcc@12.3']
+    - [^openmpi]
+  - matrix:
+    - [$nvhpc_23.9_openmpi]
+    - ['%nvhpc@23.9']
+    - [^openmpi]
+  view: false

env/sles15/aarch64/sysconfigs/compilers.yaml

@@ -0,0 +1,64 @@
+compilers:
+- compiler:
+    spec: cce@=17.0.0
+    paths:
+      cc: cc
+      cxx: CC
+      f77: ftn
+      fc: ftn
+    flags: {}
+    operating_system: sles15
+    target: aarch64
+    modules:
+      - libfabric/1.15.2.0
+      - PrgEnv-cray/8.5.0
+      - cce/17.0.0
+    environment: {}
+    extra_rpaths: []
+- compiler:
+    spec: gcc@=12.3
+    paths:
+      cc: /usr/bin/gcc-12
+      cxx: /usr/bin/g++-12
+      f77: /usr/bin/gfortran-12
+      fc: /usr/bin/gfortran-12
+    flags: {}
+    operating_system: sles15
+    target: aarch64
+    modules:
+      - libfabric/1.15.2.0
+      - PrgEnv-gnu/8.5.0
+      - gcc-native/12.3
+    environment: {}
+    extra_rpaths: []
+- compiler:
+    spec: gcc@=7.5.0
+    paths:
+      cc: /usr/bin/gcc
+      cxx: /usr/bin/g++
+      f77: /usr/bin/gfortran
+      fc: /usr/bin/gfortran
+    flags: {}
+    operating_system: sles15
+    target: aarch64
+    modules:
+    - libfabric/1.15.2.0
+    environment: {}
+    extra_rpaths: []
+- compiler:
+    spec: nvhpc@=24.3
+    paths:
+      cc: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc
+      cxx: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc++
+      f77: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvfortran
+      fc: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvfortran
+    flags: {}
+    operating_system: sles15
+    target: aarch64
+    modules:
+      - libfabric/1.15.2.0
+      - nvhpc-nompi/24.3
+    environment:
+      prepend_path:
+        LD_LIBRARY_PATH: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/math_libs/lib64/stubs
+    extra_rpaths: []

env/sles15/aarch64/sysconfigs/packages.yaml

@@ -0,0 +1,284 @@
+packages:
+  all:
+    compiler: [gcc@12.3, cce, nvhpc]
+    providers:
+      blas: [cray-libsci, openblas, nvhpc]
+      lapack: [cray-libsci, openblas, nvhpc]
+      mpi: [cray-mpich, openmpi]
+      pkgconfig: [pkg-config]
+      scalapack: [cray-libsci]
+    require:
+      - spec: "os=sles15"
+      - spec: "target=aarch64"
+        when: "%gcc"
+      - spec: "target=zen3"
+        when: "%nvhpc"
+    # Grace Hopper arch
+    variants:
+      - cuda_arch=90
+  berkeley-db:
+    require: '%gcc@7.5.0'
+  boost:
+    require: '%gcc@7.5.0'
+  ca-certificates-mozilla:
+    require: '%gcc@7.5.0'
+  cairo:
+    require: '%gcc@7.5.0'
+  cmake:
+    require: '%gcc@7.5.0'
+  coreutils:
+    require: '%gcc@7.5.0'
+  cray-libsci:
+    buildable: false
+    externals:
+      - modules:
+        - cray-libsci
+        prefix: /opt/cray/pe/libsci/23.12.5/cray/17.0/aarch64
+        spec: cray-libsci@23.12.5%cce@17.0.0 +mpi +openmp
+      - modules:
+        - cray-libsci
+        prefix: /opt/cray/pe/libsci/23.12.5/GNU/12.3/aarch64/
+        spec: cray-libsci@23.12.5%gcc@12.3 +mpi +openmp
+  cray-mpich:
+    buildable: false
+    externals:
+      - modules:
+          - cray-mpich
+        prefix: /opt/cray/pe/mpich/8.1.28/ofi/cray/17.0
+        spec: cray-mpich@8.1.28%cce@17.0.0
+      - modules:
+          - cray-mpich
+        prefix: /opt/cray/pe/mpich/8.1.28/ofi/gnu/12.3
+        spec: cray-mpich@8.1.28%gcc@12.3
+  cray-pmi:
+    buildable: false
+    externals:
+      - modules:
+          - cray-pmi
+        prefix: /opt/cray/pe/pmi/6.1.13
+        spec: cray-pmi@6.1.13%gcc
+  cuda:
+    prefer:
+    - spec: '@12.2.0'
+    require: '@12.2.0:'
+    externals:
+      - modules:
+          - nvhpc-nompi/24.3
+        prefix: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/cuda
+        spec: cuda@12.2.0%nvhpc@24.3
+  curl:
+    require: '%gcc@7.5.0'
+  expat:
+    require: '%gcc@7.5.0'
+  fftw:
+    externals:
+      - modules:
+        - cray-fftw/3.3.10.6
+        prefix: /opt/cray/pe/fftw/3.3.10.6/aarch64
+        spec: fftw@3.3.10.6+mpi+openmp~pfft_patches precision=double,float%gcc@12.3
+  findutils:
+    require: '%gcc@7.5.0'
+  flex:
+    require: '%gcc@7.5.0'
+  fltk:
+    require: '%gcc@7.5.0'
+  fontconfig:
+    require: '%gcc@7.5.0'
+  gawk:
+    require: '%gcc@7.5.0'
+  gcc:
+    require: '%gcc@7.5.0'
+  gdbm:
+    require: '%gcc@7.5.0'
+  gettext:
+    externals:
+      - prefix: /usr
+        spec: 'gettext@0.20.2'
+  git:
+    require: '%gcc@7.5.0'
+  gmake:
+    require: '%gcc@7.5.0'
+  groff:
+    require: '%gcc@7.5.0'
+  gtkplus:
+    require: 'default_library=shared,static'
+  hdf5:
+    prefer:
+      - spec: '~mpi'
+    externals:
+      - modules:
+        - cray-hdf5/1.12.2.9
+        prefix: /opt/cray/pe/hdf5/1.12.2.9/crayclang/17.0
+        spec: hdf5@1.12.2+cxx+fortran+hl~mpi+shared~szip~threadsafe%cce@17.0.0
+      - modules:
+        - cray-parallel-hdf5/1.12.2.9
+        prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/crayclang/17.0
+        spec: hdf5@1.12.2+cxx+fortran+hl+mpi+shared~szip~threadsafe%cce@17.0.0
+      - modules:
+        - cray-hdf5/1.12.2.9
+        prefix: /opt/cray/pe/hdf5/1.12.2.9/gnu/12.3
+        spec: hdf5@1.12.2+cxx+fortran+hl~mpi+shared~szip~threadsafe%gcc@12.3
+      - modules:
+        - cray-parallel-hdf5/1.12.2.9
+        prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/gnu/12.3
+        spec: hdf5@1.12.2+cxx+fortran+hl+mpi+shared~szip~threadsafe%gcc@12.3
+  libbsd:
+    require: '%gcc@7.5.0'
+  libevent:
+    require: '%gcc@7.5.0'
+  # Crayism
+  libfabric:
+    buildable: false
+    externals:
+      - modules:
+          - libfabric/1.15.2.0
+        prefix: /opt/cray/libfabric/1.15.2.0
+        spec: libfabric@1.15.2.0
+  libiconv:
+    require: '%gcc@7.5.0'
+  libidn2:
+    require: '%gcc@7.5.0'
+  libmd:
+    require: '%gcc@7.5.0'
+  libpciaccess:
+    require: '%gcc@7.5.0'
+  libsigsegv:
+    require: '%gcc@7.5.0'
+  libtool:
+    require: '%gcc@7.5.0'
+  libxml2:
+    require: '%gcc@7.5.0'
+  llvm:
+    require: '%gcc@7.5.0'
+  m4:
+    require: '%gcc@7.5.0'
+  munge:
+    buildable: false
+    externals:
+      - prefix: /usr
+        spec: munge@0.5.15
+  ncurses:
+    require: '%gcc@7.5.0'
+  netcdf-c:
+    externals:
+      - modules:
+        - cray-netcdf/4.9.0.9
+        prefix: /opt/cray/pe/netcdf/4.9.0.9/crayclang/17.0
+        spec: netcdf-c@4.9.0.9~dap~hdf4~jna~mpi~parallel-netcdf+shared%cce@17.0.0
+      - modules:
+        - cray-netcdf-hdf5parallel/4.9.0.9
+        prefix: /opt/cray/pe/netcdf-hdf5parallel/4.9.0.9/crayclang/17.0
+        spec: netcdf-c@4.9.0.9~dap~hdf4~jna+mpi~parallel-netcdf+shared%cce@17.0.0
+      - modules:
+        - cray-netcdf/4.9.0.9
+        prefix: /opt/cray/pe/netcdf/4.9.0.9/gnu/12.3
+        spec: netcdf-c@4.9.0.9~dap~hdf4~jna~mpi~parallel-netcdf+shared%gcc@12.3
+      - modules:
+        - cray-netcdf-hdf5parallel/4.9.0.9
+        prefix: /opt/cray/pe/netcdf-hdf5parallel/4.9.0.9/gnu/12.3
+        spec: netcdf-c@4.9.0.9~dap~hdf4~jna+mpi~parallel-netcdf+shared%gcc@12.3
+  netcdf-fortran:
+    externals:
+      - modules:
+        - cray-netcdf/4.9.0.9
+        prefix: /opt/cray/pe/netcdf/4.9.0.9/crayclang/17.0
+        spec: netcdf-fortran@4.9.0.9~doc+shared%cce@17.0.0
+      - modules:
+        - cray-netcdf/4.9.0.9
+        prefix: /opt/cray/pe/netcdf/4.9.0.9/gnu/12.3
+        spec: netcdf-fortran@4.9.0.9~doc+shared%gcc@12.3
+  ninja:
+    require: '%gcc@7.5.0'
+  numactl:
+    require: '%gcc@7.5.0'
+  nvhpc:
+    externals:
+      - modules:
+        - nvhpc-nompi/24.3
+        spec: nvhpc@24.3
+  opal:
+    require:
+      - spec: '%gcc'
+      - message: Opal 2022.1.0 only builds with gcc@10.4.0
+        spec: '%gcc@10.4.0 ^openmpi'
+        when: '@2022.1.0'
+  opengl:
+    require: '%gcc@7.5.0'
+  openldap:
+    buildable: false
+    externals:
+      - prefix: /usr
+        spec: openldap@2.4.46
+  openmpi:
+    require:
+      - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cxx_exceptions +cuda +legacylaunchers'
+        when: '%gcc'
+      - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cuda +legacylaunchers'
+        when: '%nvhpc'
+  openssh:
+    require: '%gcc@7.5.0'
+  openssl:
+    require: '%gcc@7.5.0'
+  parallel-netcdf:
+    externals:
+      - modules:
+        - cray-parallel-netcdf/1.12.3.9
+        prefix: /opt/cray/pe/parallel-netcdf/1.12.3.9/crayclang/17.0
+        spec: parallel-netcdf@1.12.3.9+cxx+fortran%cce@17.0.0
+      - modules:
+        - cray-parallel-netcdf/1.12.3.9
+        prefix: /opt/cray/pe/parallel-netcdf/1.12.3.9/gnu/12.3
+        spec: parallel-netcdf@1.12.3.9+cxx+fortran%gcc@12.3
+  perl:
+    buildable: false
+    externals:
+      - prefix: /usr
+        spec: perl@5.26.1
+  pkg-config:
+    require: '%gcc@7.5.0'
+  pkgconf:
+    require: '%gcc@7.5.0'
+  py-fypp:
+    require: '%gcc@7.5.0'
+  python:
+    require: '%gcc@7.5.0'
+  # QE is unable to find out cray-libsci
+  quantum-espresso:
+    require: ~scalapack ^openblas
+  rdma-core:
+    require: '%gcc@7.5.0'
+  readline:
+    require: '%gcc@7.5.0'
+  slurm:
+    buildable: false
+    externals:
+      - prefix: /usr
+        spec: slurm@24.05.3%gcc@7.5.0 +cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd
+  sqlite:
+    require: '%gcc@7.5.0'
+  tar:
+    require: '%gcc@7.5.0'
+  texinfo:
+    require: '%gcc@7.5.0'
+  unuran:
+    require: '%gcc@7.5.0'
+  util-linux-uuid:
+    require: '%gcc@7.5.0'
+  util-macros:
+    require: '%gcc@7.5.0'
+  xpmem:
+    buildable: false
+    externals:
+      - modules:
+          - xpmem/2.9.6-1.1_20240511212657__g087dc11fc19d
+        spec: xpmem@2.9.6-1.1
+  xxhash:
+    require: '%gcc@7.5.0'
+  xz:
+    externals:
+      - prefix: /usr
+        spec: xz@5.2.3
+  zlib:
+    require: '%gcc@7.5.0'
+  zstd:
+    require: '%gcc@7.5.0'

env/sles15/aarch64/users/stable/spack.yaml

@@ -0,0 +1,13 @@
+spack:
+  concretizer:
+    unify: false
+  include:
+    - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/compilers.yaml
+  include_concrete:
+    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
+  specs: []
+  upstreams:
+    stable:
+      install_tree: $spack/opt/spack/stable
+  view: false

env/sles15/aarch64/users/unstable/spack.yaml

@@ -0,0 +1,16 @@
+spack:
+  concretizer:
+    unify: false
+  include:
+  - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml
+  - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/compilers.yaml
+  include_concrete:
+    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
+    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable
+  specs: []
+  upstreams:
+    stable:
+      install_tree: $spack/opt/spack/stable
+    unstable:
+      install_tree: $spack/opt/spack/unstable
+  view: false

env/sles15/x86_64/admin/stable/spack.yaml

@@ -11,8 +11,8 @@ spack:
   - gcc_12.3_mpich:
     - relion@4.0.1/ve5sish     #+cuda
   include:
-    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-    - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+    - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:

env/sles15/x86_64/admin/testing/spack.yaml

@@ -7,8 +7,8 @@ spack:
       # Strongly adviced to avoid problems with buildcaches
       padded_length: 256
   include:
-  - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-  - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:

env/sles15/x86_64/admin/unstable/spack.yaml

@@ -20,11 +20,13 @@ spack:
     - py-alphafold@2.3.2/xkw7tfm     #+cuda
   - gcc_12.3_openmpi:
     - gromacs@2024.1/3n7qspb     #+cuda
+  - intel_2021.6.0:
+    - openmpi@4.1.6/eqhrgv5
   - nvhpc_23.9_openmpi:
     - quantum-espresso@7.3.1/le35al7 #+cuda
   include:
-  - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-  - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:
@@ -46,6 +48,9 @@ spack:
     - [$gcc_12.3_openmpi]
     - ['%gcc@12.3']
     - [^openmpi]
+  - matrix:
+    - [$intel_2021.6.0]
+    - ['%intel@2021.6.0']
   - matrix:
     - [$nvhpc_23.9_openmpi]
     - ['%nvhpc@23.9']

env/sles15/x86_64/sysconfigs/compilers.yaml

@@ -62,3 +62,31 @@ compilers:
       prepend_path:
         LD_LIBRARY_PATH: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/math_libs/lib64/stubs
     extra_rpaths: []
+- compiler:
+      spec: intel@=2021.6.0
+      paths:
+        cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/icc
+        cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/icpc
+        f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/ifort
+        fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/ifort
+      flags: {}
+      operating_system: sles15
+      target: x86_64
+      modules:
+      - libfabric/1.15.2.0
+      environment: {}
+      extra_rpaths: []
+- compiler:
+      spec: oneapi@=2022.1.0
+      paths:
+        cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/icx
+        cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/icpx
+        f77: null
+        fc: null
+      flags: {}
+      operating_system: sles15
+      target: x86_64
+      modules:
+      - libfabric/1.15.2.0
+      environment: {}
+      extra_rpaths: []

env/sles15/x86_64/sysconfigs/packages.yaml

@@ -16,6 +16,10 @@ packages:
     # Grace Hopper arch
     variants:
       - cuda_arch=80
+  autoconf:
+    require: '%gcc@7.5.0'
+  automake:
+    require: '%gcc@7.5.0'
   berkeley-db:
     require: '%gcc@7.5.0'
   boost:
@@ -214,7 +218,8 @@ packages:
       - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cxx_exceptions +cuda +legacylaunchers'
         when: '%gcc'
       - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cuda +legacylaunchers'
-        when: '%nvhpc'
+        when: 'nvhpc'
+      - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +legacylaunchers'
   openssh:
     require: '%gcc@7.5.0'
   openssl:

env/sles15/x86_64/users/stable/spack.yaml

@@ -2,10 +2,10 @@ spack:
   concretizer:
     unify: false
   include:
-    - $spack/spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
+    - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
-    - $spack/spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
+    - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
   include_concrete:
-    - /afs/psi.ch/sys/spack/system/spack-psi/env/sles15/x86_64/admin/stable
+    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable
   specs: []
   upstreams:
     stable:

env/sles15/x86_64/users/unstable/spack.yaml

@@ -2,11 +2,11 @@ spack:
   concretizer:
     unify: false
   include:
-  - $spack/spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
+  - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
-  - $spack/spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
+  - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
   include_concrete:
-    - /afs/psi.ch/sys/spack/system/spack-psi/env/sles15/x86_64/admin/stable
+    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable
-    - /afs/psi.ch/sys/spack/system/spack-psi/env/sles15/x86_64/admin/unstable
+    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/unstable
   specs: []
   upstreams:
     stable:

packages/cmatrix/package.py

@@ -1,22 +0,0 @@
-# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
-# Spack Project Developers. See the top-level COPYRIGHT file for details.
-#
-# SPDX-License-Identifier: MIT
-
-from spack.package import *
-
-class Cmatrix(AutotoolsPackage):
-    """Terminal based "The Matrix" like implementation"""
-
-    homepage = "https://github.com/abishekvashok/cmatrix"
-    url = "https://github.com/abishekvashok/cmatrix/archive/refs/tags/v2.0.tar.gz"
-    maintainers("hv15")
-    license("GPL-3.0-only", checked_by="hv15")
-
-    version("2.0", sha256="ad93ba39acd383696ab6a9ebbed1259ecf2d3cf9f49d6b97038c66f80749e99a")
-
-    depends_on("autoconf", type="build")
-    depends_on("automake", type="build")
-    depends_on("libtool", type="build")
-    depends_on("ncurses", type="build")
-    depends_on("kbd", type="run")

packages/gams/package.py

@@ -0,0 +1,13 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+import os
+
+from spack.package import *
+from spack.pkg.builtin.gams import Gams as SpackGams
+
+
+class Gams(SpackGams):
+    version("48.1", md5="5a59a973edfc4e3170b9535760593d62", expand=False)

packages/h5hut/package.py

@@ -5,9 +5,71 @@
 
 
 from spack.package import *
-from spack.pkg.builtin.h5hut import H5hut as SpackH5hut
 
 
-class H5hut(SpackH5hut):
+class H5hut(AutotoolsPackage):
+    """H5hut (HDF5 Utility Toolkit).
+    High-Performance I/O Library for Particle-based Simulations."""
 
+    homepage = "https://amas.psi.ch/H5hut/"
+    url = "https://amas.web.psi.ch/Downloads/H5hut/H5hut-2.0.0rc3.tar.gz"
+    git = "https://gitlab.psi.ch/H5hut/src.git"
+
+    version("2.0.0rc7", sha256="bc058c4817c356b7b7acfe386c586923103b90bdfa83575db3a91754767e6fab")
     version("2.0.0rc6", sha256="980a5c634877265bd3a862fbd439d973d44be9c1d2f840c3635e8c6375d62d7e")
+    version("2.0.0rc3", sha256="1ca9a9478a99e1811ecbca3c02cc49258050d339ffb1a170006eab4ab2a01790")
+
+    version("master", branch="master")
+
+    variant("fortran", default=True, description="Enable Fortran support")
+    variant("mpi", default=True, description="Enable MPI support")
+
+    depends_on("autoconf", type="build", when="build_system=autotools")
+    depends_on("automake", type="build", when="build_system=autotools")
+    depends_on("libtool", type="build", when="build_system=autotools")
+
+    depends_on("mpi", when="+mpi")
+    # h5hut +mpi uses the obsolete function H5Pset_fapl_mpiposix:
+    depends_on("hdf5@1.8:+mpi", when="+mpi")
+    depends_on("hdf5@1.8:", when="~mpi")
+
+    # If built in parallel, the following error message occurs:
+    # install: .libs/libH5hut.a: No such file or directory
+    parallel = False
+
+    @run_before("configure")
+    def validate(self):
+        """Checks if Fortran compiler is available."""
+
+        if "+fortran" in self.spec and not self.compiler.fc:
+            raise RuntimeError("Cannot build Fortran variant without a Fortran compiler.")
+
+    def flag_handler(self, name, flags):
+        build_system_flags = []
+        if name == "cflags" and self.spec.version < Version("2.0.0rc7"):
+            build_system_flags = ["-DH5_USE_110_API"]
+        return flags, None, build_system_flags
+
+    def autoreconf(self, spec, prefix):
+        which("bash")("autogen.sh")
+
+    def configure_args(self):
+        spec = self.spec
+        config_args = ["--enable-shared"]
+
+        if "+fortran" in spec:
+            config_args.append("--enable-fortran")
+
+        if "+mpi" in spec:
+            config_args.extend(
+                [
+                    "--enable-parallel",
+                    "CC={0}".format(spec["mpi"].mpicc),
+                    "CXX={0}".format(spec["mpi"].mpicxx),
+                ]
+            )
+
+            if "+fortran" in spec:
+                config_args.append("FC={0}".format(spec["mpi"].mpifc))
+
+        return config_args

packages/ippl/package.py

@@ -0,0 +1,99 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+# ----------------------------------------------------------------------------
+# If you submit this package back to Spack as a pull request,
+# please first remove this boilerplate and all FIXME comments.
+#
+# This is a template package file for Spack.  We've put "FIXME"
+# next to all the things you'll want to change. Once you've handled
+# them, you can save this file and test your package like this:
+#
+#     spack install ippl
+#
+# You can edit this file again by typing:
+#
+#     spack edit ippl
+#
+# See the Spack documentation for more information on packaging.
+# ----------------------------------------------------------------------------
+
+from spack.package import *
+
+
+class Ippl(CMakePackage, CudaPackage):
+    """Independent Parallel Particle Layer (IPPL) is a performance portable C++ library for Particle-Mesh methods. IPPL makes use of Kokkos (https://github.com/kokkos/kokkos), HeFFTe (https://github.com/icl-utk-edu/heffte), and MPI (Message Passing Interface) to deliver a portable, massively parallel toolkit for particle-mesh methods. IPPL supports simulations in one to six dimensions, mixed precision, and asynchronous execution in different execution spaces (e.g. CPUs and GPUs)."""
+
+    homepage = "https://github.com/IPPL-framework/ippl"
+    url = "https://github.com/IPPL-framework/ippl/archive/refs/tags/IPPL-3.2.0.tar.gz"
+    
+    git="https://github.com/IPPL-framework/ippl.git"
+    
+    maintainers("germanne", "gsell")
+
+    license("GPLv3")
+
+    version("3.2.0", sha256="041a4efbddaba5b477dae01ab166354da7dee01cf625706e19f5b60c0c3f6b88")
+
+    version('opalx-fielddump', branch="opalx-fielddump")
+
+    variant(
+        "build_type",
+        default="Release",
+        description="CMake build type",
+        values=("Debug", "Release", "RelWithDebInfo", "MinSizeRel"),
+    )
+    variant("mpi", default=True, description="Enable MPI support")
+    variant(
+            "platforms", 
+            default=True, 
+            description="Set IPPL platforms",
+            values=("serial", "openmp", "cuda", "openmp/cuda")
+    )
+    variant("solvers", default=True, description="Enable solvers")
+    variant("fft", default=True, description="Enable full-wave solver")
+    variant("tests", default=False, description="Enable tests")
+    variant("unit_tests", default=False, description="Enable unit tests")
+    variant("alternative_variant", default=False, description="Use alternative variant")
+    variant("alpine", default=False, description="Enable Alpine")
+
+    depends_on("cmake@3.25.2:", type="build")
+    depends_on("fftw@3.3.10", when="+fft")
+    depends_on("mpi", when="+mpi")
+
+    conflicts("~mpi", msg="IPPL can not run without mpi!")
+    conflicts("cuda_arch=none", when="+cuda",
+       msg="CUDA architecture is required")
+    conflicts("~cuda", when="platform=cuda",
+       msg="CUDA is required for platform cuda.")
+
+    def cmake_args(self):
+        args = [
+            "-DCMAKE_CXX_STANDARD=20",
+            self.define_from_variant("ENABLE_FFT", "fft"),
+            self.define_from_variant("ENABLE_SOLVERS", "solvers"),
+            self.define_from_variant("ENABLE_TESTS", "tests"),
+            self.define_from_variant("ENABLE_UNIT_TESTS", "unit_tests"),
+            self.define_from_variant("USE_ALTERNATIVE_VARIANT", "alternative_variant"),
+            self.define_from_variant("ENABLE_ALPINE", "alpine"),
+        ]
+
+        if 'platforms=cuda' in self.spec:
+            args.append("-DIPPL_PLATFORMS=CUDA")
+        elif 'platforms=openmp' in self.spec:
+            args.append("-DIPPL_PLATFORMS=OPENMP")
+        elif 'platforms=openmp/cuda' in self.spec:
+            args.append("-DIPPL_PLATFORMS=OPENMP;CUDA")
+        else:
+            args.append("-DIPPL_PLATFORMS=SERIAL")
+
+        if 'cuda_arch=90' in self.spec:
+          args.append("-DKokkos_ARCH_HOPPER90=ON")
+        elif 'cuda_arch=80' in self.spec:
+          args.append("-DKokkos_ARCH_AMPERE80=ON")
+        elif 'cuda_arch=60' in self.spec:
+          args.append("-DKokkos_ARCH_PASCAL61=ON")
+
+        return args

packages/kbd/package.py

@@ -1,33 +0,0 @@
-# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
-# Spack Project Developers. See the top-level COPYRIGHT file for details.
-#
-# SPDX-License-Identifier: MIT
-
-from spack.package import *
-
-class Kbd(AutotoolsPackage):
-    """
-    This package contains tools for managing Linux console (Linux console,
-    virtual terminals, keyboard, etc.) – mainly, what they do is loading
-    console fonts and keyboard maps.
-    """
-
-    homepage = "https://kbd-project.org/"
-    url = "https://github.com/legionus/kbd/archive/refs/tags/v2.6.4.tar.gz"
-    maintainers("hv15")
-    license(" GPL-2.0-or-later", checked_by="hv15")
-
-    version("2.6.4", sha256="f5c7be3fd5365bd5150a3293cff58f836acc2b5914515c1ca91540a7f9be50f7")
-    version("2.6.3", sha256="f562c986e7c05677708e1f335d5c8705ebe84fdcd95b08a459bc0fe2d9d5cd39")
-    version("2.6.2", sha256="4aae5e83c4395c38e1fc35f4f70604db17cdf6e01da9b28ece89a9289e56d590")
-    version("2.6.1", sha256="51f4fad0651812a77aa8fac4774357ef4c3ff976d3ba66988d772f5c32b21549")
-    version("2.6.0", sha256="eb8fcab00207d01f4f76e14c97fa2796724f00571f68ccef48200939fb382d21")
-    version("2.6-rc1", sha256="0ef75a08e79141fb0a5b16a44bae0d3fc518a0835d1e211637021a3f81dffbaa")
-    version("2.5.1", sha256="80513bfc54dceb31b06648ab38ca8447305b92cc0c6b9c05abb1d275af8581a8")
-    version("2.5.0", sha256="20f0698ba7be12b41ba0d4e61e33d031244dc322e8e77bb924adb81429e85710")
-    version("2.5-rc1", sha256="290c6681a751a3bba4f0ce857e9d98457fed1c948cc3e788300b1463197367d1")
-    version("2.4.0", sha256="8ebb8ba274983dd446d5d66412b6224a3a4fafe1195d3be7855d6247b4819fd9")
-
-    depends_on("autoconf", type="build")
-    depends_on("automake", type="build")
-    depends_on("libtool", type="build")

packages/mfem/mfem_conduit_spack.patch

@@ -0,0 +1,37 @@
+diff --git a/config/defaults.mk b/config/defaults.mk
+index d6b8d59a1..d1ba6fb9a 100644
+--- a/config/defaults.mk
++++ b/config/defaults.mk
+@@ -452,7 +452,7 @@ FMS_LIB = -Wl,-rpath,$(FMS_DIR)/lib -L$(FMS_DIR)/lib -lfms
+ 
+ # Conduit and required libraries configuration
+ CONDUIT_DIR = @MFEM_DIR@/../conduit
+-CONDUIT_OPT = -I$(CONDUIT_DIR)/include/conduit
++CONDUIT_OPT = -I$(CONDUIT_DIR)/include
+ CONDUIT_LIB = \
+    $(XLINKER)-rpath,$(CONDUIT_DIR)/lib -L$(CONDUIT_DIR)/lib \
+    -lconduit -lconduit_relay -lconduit_blueprint  -ldl
+@@ -469,8 +469,8 @@ endif
+ # Sidre and required libraries configuration
+ # Be sure to check the HDF5_DIR (set above) is correct
+ SIDRE_DIR = @MFEM_DIR@/../axom
+-SIDRE_OPT = -I$(SIDRE_DIR)/include -I$(CONDUIT_DIR)/include/conduit\
+- -I$(HDF5_DIR)/include
++SIDRE_OPT = -I$(SIDRE_DIR)/include -I$(CONDUIT_DIR)/include/conduit \
++            -I$(CONDUIT_DIR)/include -I$(HDF5_DIR)/include
+ SIDRE_LIB = \
+    $(XLINKER)-rpath,$(SIDRE_DIR)/lib -L$(SIDRE_DIR)/lib \
+    $(XLINKER)-rpath,$(CONDUIT_DIR)/lib -L$(CONDUIT_DIR)/lib \
+diff --git a/fem/conduitdatacollection.hpp b/fem/conduitdatacollection.hpp
+index 6ff1804e0..ad0a272a4 100644
+--- a/fem/conduitdatacollection.hpp
++++ b/fem/conduitdatacollection.hpp
+@@ -17,7 +17,7 @@
+ #ifdef MFEM_USE_CONDUIT
+ 
+ #include "datacollection.hpp"
+-#include <conduit.hpp>
++#include <conduit/conduit.hpp>
+ 
+ namespace mfem
+ {

packages/mfem/pachage.py

@@ -0,0 +1,13 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+
+from spack.package import *
+from spack.pkg.builtin.mfem import Mfem as SpackMfem
+
+
+class Mfem(SpackMfem):
+
+    patch(mfem_conduit_spack.patch)

packages/opal-x/package.py

@@ -0,0 +1,112 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+# ----------------------------------------------------------------------------
+# If you submit this package back to Spack as a pull request,
+# please first remove this boilerplate and all FIXME comments.
+#
+# This is a template package file for Spack.  We've put "FIXME"
+# next to all the things you'll want to change. Once you've handled
+# them, you can save this file and test your package like this:
+#
+#     spack install opal-x
+#
+# You can edit this file again by typing:
+#
+#     spack edit opal-x
+#
+# See the Spack documentation for more information on packaging.
+# ----------------------------------------------------------------------------
+
+from spack.package import *
+
+
+class OpalX(CMakePackage, CudaPackage):
+    """OPAL (Object Oriented Parallel Accelerator Library) is a parallel open source tool for charged-particle optics in linear accelerators and rings,
+    including 3D space charge. Using the MAD language with extensions, OPAL can run on a laptop as well as on the largest high performance computing systems.
+    OPAL is built from the ground up as a parallel application exemplifying the fact that high performance computing is the third leg of science,
+    complementing theory and experiment."""
+
+    homepage = "https://amas.web.psi.ch/opal/Documentation/master/OPAL_Manual.html"
+    git = "https://gitlab.psi.ch/OPAL/opal-x/src.git"
+
+    maintainers("germanne", "gsell")
+
+    license("GPLv3")
+
+    version('master', branch="master")
+    version('fixSolverUnits', branch="fixSolverUnits")
+
+    variant(
+        "build_type",
+        default="Release",
+        description="CMake build type",
+        values=("Debug", "Release", "RelWithDebInfo", "MinSizeRel"),
+    )
+    variant("mpi", default=True, description="Enable MPI support")
+    variant("solvers", default=True, description="Enable solvers")
+    variant("fft", default=True, description="Enable full-wave solver")
+    variant("tests", default=False, description="Enable tests")
+    variant("alternative_variant", default=False, description="Use alternative variant")
+    variant("alpine", default=False, description="Enable Alpine")
+    variant("unit_tests", default=False, description="Build unit tests")
+    variant("ippl_git_tag", default="master", description="IPPL git tag")
+
+    depends_on("blas")
+    depends_on("boost@1.82.0+mpi+chrono+filesystem+iostreams+regex+serialization+system+timer+python+shared")
+    depends_on("cmake@3.25.2:", type="build")
+    depends_on("fftw@3.3.10 +mpi")
+    depends_on("gsl@2.7+shared")
+    depends_on("gnutls@3.5.19:")
+    depends_on("cuda@12.4.0:")
+
+    depends_on("h5hut+mpi", when="+mpi")
+
+    depends_on("googletest@1.13.0: +shared", when="+tests")
+    # @master
+    depends_on("h5hut@2.0.0rc6:", when="@master")
+
+    # @2022.1%gcc@10.4.0
+    depends_on("h5hut@2.0.0rc6", when="@2022.1")
+
+    conflicts("~mpi", msg="OPAL can not run without mpi!")
+    conflicts("cuda_arch=none", when="+cuda",
+          msg="CUDA architecture is required")
+    conflicts("%gcc@:8.5.0", msg="gcc bigger than 8.5.0 is required")
+
+    @run_before("cmake")
+    def cmake_configure(self):
+      spec = self.spec
+      cmake_configure = Executable("./gen_OPALrevision")
+      cmake_configure()
+
+    def cmake_args(self):
+        args = [
+            "-DCMAKE_CXX_STANDARD=20",
+            self.define_from_variant("ENABLE_FFT", "fft"),
+            self.define_from_variant("ENABLE_SOLVERS", "solvers"),
+            self.define_from_variant("ENABLE_TESTS", "tests"),
+            self.define_from_variant("USE_ALTERNATIVE_VARIANT", "alternative_variant"),
+            self.define_from_variant("ENABLE_ALPINE", "alpine"),
+            self.define_from_variant("ENABLE_UNIT_TESTS", "unit_tests"),
+            "-DIPPL_GIT_TAG=opalx-fielddump",
+            "-DKokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC=OFF",
+        ]
+
+        if '+cuda' in self.spec:
+            args.append("-DIPPL_PLATFORMS=CUDA")
+        else:
+            args.append("-DIPPL_PLATFORMS=openmp")
+
+        if 'cuda_arch=90' in self.spec:
+          args.append("-DKokkos_ARCH_HOPPER90=ON")
+        elif 'cuda_arch=80' in self.spec:
+          args.append("-DKokkos_ARCH_AMPERE80=ON")
+        elif 'cuda_arch=60' in self.spec:
+          args.append("-DKokkos_ARCH_PASCAL61=ON")
+
+
+        return args
+