ADD: rhel8 envs

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