ADD: gcc@12.3.0 in unstable env

README.md

@@ -2,260 +2,68 @@
 
 [Official Spack documentation](https://spack.readthedocs.io/en/latest/)
 
-## How to use on Merlin systems (Merlin6/Merlin7)
+## How to use on Merlin7
 
-Load the spack module
+### Install your own software
+```bash
+# Check if your package is already in Spack
+user@login001:~> spack list $pkg_name # e.g opal
 
-```shell
+# Check the package variants you want to set e.g +cuda +openmp ^openmpi ...
-[stable] user@login001:~> module load spack
+user@login001:~> spack info $pkg_name # e.g opal
+
+# Check the whole dependency tree of your spec and 
+# if you don't need to set more variants
+user@login001:~> spack spec $pkg_name@version +variant1 ^dep1@version ...
+
+# e.g spack spec opal@2022.1%gcc@7.5.0 +mithra ~python ^openmpi@4.1.6 ^openblas
+
+# Install your package
+user@login001:~> spack install $pkg_name@version +variant1 ^dep1@version1
+
+# Load your package
+user@login001:~> spack load $pkg_name@version +variant1 ^dep1@version1
+
+# Submit your script
+user@login001:~> sbatch batch.script
 ```
 
-Voilà you're done you can use Spack! :)
+### Develop your own software
+```bash
+# Check if your package is already in Spack
+user@login001:~> spack list $pkg_name # e.g opal
 
-+ Side note: the default software stack loaded for you is stable, which might not contain all the packages you're looking for, </br>
+# Check the package variants you want to set e.g +cuda +openmp ^openmpi ...
-so if you want to use the unstable software stack switch to it using:
+user@login001:~> spack info $pkg_name # e.g opal
 
-```shell
+# Create your own env and load it
-spack env activate -p unstable
+user@login001:~> spack env activate --create -p myenv
-```
 
-## Find out what's already installed
+# Add the spec you want to build to your environement
+user@login001:~> spack add $pkg_name@version +variant1 ^dep1@version ...
 
-```shell
+# e.g spack add opal@master%gcc@7.5.0 +mithra ~python ^openmpi@4.1.6 ^openblas
-[unstable] user@login001:~>  spack find
-==> In environment unstable
-==> 1 root specs
- - []
 
-==> Included specs
+# Tell Spack you want to develop locally under
--- no arch / gcc ------------------------------------------------
+# /afs/psi.ch/sys/spack.x86_64_cos3.0/user/$USER/spack-environment/$pkg_name
-gromacs%gcc
+user@login001:~> spack develop $pkg_name@version
 
--- no arch / gcc@12.3.0 -----------------------------------------
+# Install the package locally
-cp2k@2024.1%gcc@12.3.0  opal@master%gcc@12.3.0         py-alphafold@2.3.2%gcc@12.3.0
+user@login001:~> spack install # first time, then you can just use make directly
-cp2k@2024.1%gcc@12.3.0  py-alphafold@2.3.2%gcc@12.3.0  quantum-espresso@7.3.1%gcc@12.3.0
 
--- no arch / oneapi@2024.1.0 ------------------------------------
+# Load your package
-gromacs@2024.1%oneapi@2024.1.0
+user@login001:~> spack load $pkg_name@version +variant1 ^dep1@version1
 
-==> Installed packages
+# Submit your script
--- linux-rhel7-x86_64 / gcc@4.8.5 -------------------------------
+user@login001:~> sbatch batch.script
-autoconf@2.72                curl@8.7.1         gdbm@1.23             libffi@3.4.6       mpfr@4.2.1      pkg-config@0.29.2     readline@8.2
-autoconf@2.72                diffutils@3.10     gettext@0.19.8.1      libidn2@2.3.7      mpfr@4.2.1      pkg-config@0.29.2     sqlite@3.43.2
-autoconf-archive@2023.02.20  diffutils@3.10     gettext@0.19.8.1      libmd@1.0.4        ncurses@6.5     py-fypp@3.1           texinfo@7.0.3
-autoconf-archive@2023.02.20  expat@2.6.2        git@2.42.0            libpciaccess@0.17  ncurses@6.5     py-fypp@3.1           util-linux-uuid@2.36.2
-automake@1.16.5              findutils@4.9.0    glibc@2.17            libsigsegv@2.14    nghttp2@1.57.0  py-pip@23.1.2         util-macros@1.19.3
-automake@1.16.5              findutils@4.9.0    glibc@2.17            libsigsegv@2.14    ninja@1.11.1    py-setuptools@59.4.0  xz@5.4.6
-berkeley-db@18.1.40          flex@2.6.3         gmake@4.4.1           libtool@2.4.7      numactl@2.0.14  py-wheel@0.41.2       zlib-ng@2.1.6
-berkeley-db@18.1.40          gawk@5.3.0         gmake@4.4.1           libunistring@1.2   nvhpc@24.3      python@3.8.18         zlib-ng@2.1.6
-binutils@2.42                gawk@5.3.0         gmp@6.2.1             libxcrypt@4.4.35   openssh@9.7p1   python@3.9.18         zstd@1.5.6
-binutils@2.42                gcc@12.3.0         gmp@6.2.1             libxml2@2.10.3     openssl@3.3.0   python@3.11.7         zstd@1.5.6
-binutils@2.42                gcc@12.3.0         krb5@1.20.1           m4@1.4.19          openssl@3.3.0   python-venv@1.0
-bison@3.8.2                  gcc-runtime@4.8.5  libbsd@0.12.1         m4@1.4.19          pcre2@10.43     python-venv@1.0
-bzip2@1.0.8                  gcc-runtime@4.8.5  libedit@3.1-20230828  mpc@1.3.1          perl@5.38.0     re2c@2.2
-bzip2@1.0.8                  gdbm@1.23          libevent@2.1.12       mpc@1.3.1          perl@5.38.0     readline@8.2
-
--- linux-rhel7-x86_64 / gcc@12.3.0 ------------------------------
-abseil-cpp@20240116.2  libogg@1.3.5            py-beniget@0.3.0               py-ml-collections@0.1.0     py-tabulate@0.8.9
-amrex@18.07            libpng@1.6.39           py-biopython@1.79              py-networkx@2.7.1           py-tensorboard@2.11.2
-aria2@1.37.0           libssh2@1.11.0          py-bottleneck@1.3.2            py-numexpr@2.8.4            py-tensorboard-data-server@0.6.1
-boost@1.85.0           libtheora@1.1.1         py-cachetools@5.2.0            py-numpy@1.17.5             py-tensorboard-plugin-wit@1.8.1
-boost@1.85.0           libxc@6.2.2             py-certifi@2023.7.22           py-numpy@1.21.6             py-tensorflow@2.11.0
-c-ares@1.27.0          libxsmm@1.17            py-charset-normalizer@3.3.0    py-oauthlib@3.2.2           py-termcolor@1.1.0
-cmake@3.27.9           libyaml@0.2.5           py-chex@0.0.7                  py-opt-einsum@3.3.0         py-tomli@2.0.1
-cp2k@2024.1            llvm@16.0.6             py-contextlib2@21.6.0          py-packaging@23.1           py-toolz@0.12.0
-cp2k@2024.1            lua@5.3.6               py-cython@0.29.36              py-pandas@1.3.4             py-typing-extensions@4.8.0
-cuda@12.4.0            lz4@1.9.4               py-decorator@5.1.1             py-pdbfixer@1.7             py-urllib3@1.26.12
-fftw@3.3.10            mesa-glu@9.0.2          py-dm-haiku@0.0.9              py-pip@23.0                 py-websocket-client@1.6.3
-fftw@3.3.10            mesa18@18.3.6           py-dm-tree@0.1.6               py-pip@23.1.2               py-werkzeug@2.0.2
-freetype@2.10.2        metis@5.1.0             py-docker@5.0.3                py-ply@3.11                 py-wheel@0.37.1
-gcc-runtime@12.3.0     mithra@2.0              py-etils@0.9.0                 py-poetry-core@1.8.1        py-wheel@0.41.2
-gcc-runtime@12.3.0     netlib-scalapack@2.2.0  py-flatbuffers@23.5.26         py-protobuf@3.19.4          py-wrapt@1.15.0
-gettext@0.19.8.1       opal@master             py-flit-core@3.9.0             py-pyasn1@0.4.8             py-zipp@3.17.0
-gl2ps@1.4.2            openblas@0.3.25         py-gast@0.4.0                  py-pyasn1-modules@0.2.8     python@3.8.18
-googletest@1.12.1      openblas@0.3.26         py-google-auth@2.27.0          py-pybind11@2.12.0          python@3.11.7
-gsl@2.7.1              openblas@0.3.26         py-google-auth-oauthlib@0.4.6  py-pytest-runner@6.0.0      python-venv@1.0
-h5hut@2.0.0rc6         openjdk@11.0.20.1_1     py-google-pasta@0.2.0          py-python-dateutil@2.8.2    python-venv@1.0
-hdf5@1.12.3            openmm@7.5.1            py-grpcio@1.60.1               py-pythran@0.9.11           quantum-espresso@7.3.1
-hdf5@1.14.3            openmpi@4.1.6           py-h5py@3.11.0                 py-pytz@2023.3              re2@2023-09-01
-hdf5@1.14.3            openmpi@4.1.6           py-idna@3.4                    py-pyyaml@6.0               rust-bootstrap@1.78.0
-hh-suite@3.3.0         osmesa@11.2.0           py-immutabledict@2.2.1         py-requests@2.31.0          slurm@23-11-0-1
-hmmer@3.4              parmetis@4.0.3          py-importlib-resources@5.12.0  py-requests-oauthlib@1.3.1  swig@4.1.1
-hwloc@2.9.1            pcre@8.45               py-jax@0.3.25                  py-rsa@4.9                  trilinos@13.4.0
-jsoncpp@1.9.5          perl-data-dumper@2.173  py-jaxlib@0.3.25               py-scipy@1.7.0              unzip@6.0
-kalign@3.4.0           protobuf@3.19.4         py-jmp@0.0.2                   py-setuptools@57.4.0        zip@3.0
-libgcrypt@1.10.3       py-absl-py@1.0.0        py-libclang@16.0.0             py-setuptools@69.2.0
-libgpg-error@1.49      py-alphafold@2.3.2      py-mako@1.2.4                  py-setuptools@69.2.0
-libint@2.6.0           py-alphafold@2.3.2      py-markdown@3.3.4              py-setuptools-scm@8.0.4
-libjpeg@9f             py-astunparse@1.6.3     py-markupsafe@2.1.3            py-six@1.16.0
-
--- linux-rhel7-x86_64 / oneapi@2024.1.0 -------------------------
-gromacs@2024.1  hwloc@2.9.1  intel-oneapi-mkl@2024.0.0  intel-oneapi-runtime@2024.1.0  intel-tbb@2021.9.0  openmpi@4.1.6  slurm@23-11-0-1
-==> 257 installed packages
-```
-
-The included specs and installed packages sections shows you all the packages that are pre-installed for you. </br>
-In case of a package having multiple installations, the following command helps you to find out which software you're interested about.  </br>
-
-For example let's say you are interested in py-alphafold but only in the gpu version; do:
 
 ```
-[unstable] user@login001:~> spack find -vl py-alphafold
-==> In environment unstable
-==> 1 root specs
- -  dpjaszc visit
-
-==> Included specs
--- no arch / gcc ------------------------------------------------
-------- gromacs%gcc
-
--- no arch / gcc@12.3.0 -----------------------------------------
-------- cp2k@2024.1%gcc@12.3.0  ------- opal@master%gcc@12.3.0         ------- py-alphafold@2.3.2%gcc@12.3.0
-------- cp2k@2024.1%gcc@12.3.0  ------- py-alphafold@2.3.2%gcc@12.3.0  ------- quantum-espresso@7.3.1%gcc@12.3.0
-
--- no arch / oneapi@2024.1.0 ------------------------------------
-------- gromacs@2024.1%oneapi@2024.1.0
-
-==> Installed packages
--- linux-rhel7-x86_64 / gcc@12.3.0 ------------------------------
-rrfdppp py-alphafold@2.3.2~cuda build_system=python_pip  tqziprv py-alphafold@2.3.2+cuda build_system=python_pip cuda_arch=60
-==> 2 installed packages
-```
-
-As you can see there are two installation of py-alphafold, one with +cuda and one without. </br>
-In this particular example, there is only one variant that interests you, so you can do:
-
-``` shell
-spack load py-alphafold +cuda
-```
-
-However if multiple variants are interesting to you and you don't want to have to cite all of them you can do:
-
-``` shell
-spack load /tqziprv # refer to the installation with its hash directly.
-```
-
-## Install your own software
-
-1. Check if your package is already implemented in Spack. <br/>
- You can also use the following website: https://packages.spack.io/
-
-```shell
-spack list $pkg_name # e.g opal
-```
-
-2. Check the package variants you want to set e.g +cuda +openmp ^openmpi ...
-
-```shell
-spack info $pkg_name # e.g opal
-```
-
-3. Add your package to your personal environment
-
-```shell
-spack add $pkg_name@version +variant1 ^dep1@version1
-```
-
-+ If you want to install from local source clone your source under <br/>
-/afs/psi.ch/sys/spack/user/$USER/spack-environment/$pkg_name <br/>
-and tell Spack you want to use it using:
-
-```shell
-spack develop $pkg_name@version # Skip this if you don't want to develop from local source
-```
-4. Check the whole dependency tree of your spec and <br/>
-if you don't need to set more variants
-
-```shell
-spack concretize
-```
-
-5. Install the packages in your environment
-
-```shell
-spack install # -v for verbose
-```
-
-6. Load your package
-
-```shell
-spack load $pkg_name@version +variant1 ^dep1@version1
-```
-
-7. Submit your script
-
-```shell
-sbatch batch.script
-```
-## Switching between environments
-
-There are two environment available to users; stable and unstable. <br/>
-The first one is loaded by default when loading the module. <br/>
-If you want to switch between the two and use different software stack you can use the following command:
-
-```shell
-spack env activate -p unstable # or stable
-```
-
-## Managing your environments
-
-When adding the following command you actually add a package to your own software stack;
-
-```shell
-spack add $pkg_name@version +variant1 ^dep1@version1
-```
-
-You can check which package will be concretized and are in your environment using;
-
-```shell
-[unstable] user@login001:~> spack find
-==> In environment unstable
-==> 1 root specs
- -  visit ~adios2+vtkm+gui
-
-==> Included specs
--- no arch / gcc ------------------------------------------------
-gromacs%gcc
-
--- no arch / gcc@12.3.0 -----------------------------------------
-cp2k@2024.1%gcc@12.3.0  opal@master%gcc@12.3.0         py-alphafold@2.3.2%gcc@12.3.0
-cp2k@2024.1%gcc@12.3.0  py-alphafold@2.3.2%gcc@12.3.0  quantum-espresso@7.3.1%gcc@12.3.0
-
--- no arch / oneapi@2024.1.0 ------------------------------------
-gromacs@2024.1%oneapi@2024.1.0
-
-==> Installed packages
-...
-==> 257 installed packages
-```
-
-The root spec is the specs that are personal to you and that will be concretized and installed. <br/>
-The installed packages are either packages that were previously installed by admins or packages that you already installed but that are not root. <br/>
-
-If you want to remove this package from your personal env, you can use the following command: <br/>
-
-```shell
-spack rm $pkg_name@version +variant1 ^dep1@version1
-```
-
-or
-
-```shell
-[stable] user@login001:~> spack config edit
-spack:
-  ...
-  specs:
---  - visit~adios2+gui+vtkm ^harfbuzz%gcc@12.3.0
-++ []
-  ...
-```
-and remove it manually from the spec list.
 
 ## How to use on other systems
 
 ### Install Spack
 
-```shell
+```bash
 user@supersystem:~> cd /scratch/$USER
 
 user@supersystem:~> git clone -c feature.manyFiles=true https://github.com/spack/spack.git

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

@@ -1,35 +1,20 @@
+---
 spack:
   concretizer:
     unify: false
   config:
+    allow_sgid: false
+    build_stage:
+      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/stable
-  definitions:
+  include_concrete:
-    - compilers:
+    - $spack/spack-psi/env/$os/$target_family/admin/unstable
-      - 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
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-  - $spack/../spack-psi/env/rhel7/$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
+    local_stable: file:///afs/psi.ch/software/spack/stable
-  modules:
+    local_unstable: file:///afs/psi.ch/software/spack/unstable
-    default:
+  specs: []
-      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/rhel7/x86_64/admin/testing/spack.yaml

@@ -3,18 +3,22 @@ spack:
   concretizer:
     unify: false
   config:
+    allow_sgid: false
+    build_stage:
+      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/testing
-      # Strongly adviced to avoid problems with buildcaches
+  upstreams:
-      padded_length: 256
+    spack-instance-1:
+      install_tree: $spack/opt/spack/stable
+    spack-instance-2:
+      install_tree: $spack/opt/spack/unstable
   include:
-    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/rhel7/$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
+    local_unstable: file:///afs/psi.ch/software/spack/unstable
-  modules:
+    local_testing: file:///afs/psi.ch/software/spack/testing
-    default:
+  specs:
-      roots:
+    - gcc@12.3.0
-        tcl: $spack/opt/spack/testing/modulefiles
-  specs: []
   view: false

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

@@ -3,42 +3,23 @@ spack:
   concretizer:
     unify: false
   config:
+    allow_sgid: false
+    build_stage:
+      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/unstable
-  definitions:
+  upstreams:
-    - gcc_12.3.0:
+    spack-instance-1:
-      - cellranger@8.0.1/6h63gx
+      install_tree: $spack/opt/spack/stable
-      - fastqc@0.12.1/dkkcfu5
+  include_concrete:
-      - ffbidx@main/vyjua6z
+    - $spack/spack-psi/env/$os/$target_family/admin/testing
-      - 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:
-    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/rhel7/$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
+    local_stable: file:///afs/psi.ch/software/spack/stable
-  modules:
+    local_unstable: file:///afs/psi.ch/software/spack/unstable
-    default:
+    local_testing: file:///afs/psi.ch/software/spack/testing
-      roots:
-        tcl: $spack/opt/spack/unstable/modulefiles
   specs:
-  - matrix:
+    - gcc@12.3.0
-    - [$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/rhel7/x86_64/sysconfigs/compilers.yaml

@@ -12,29 +12,3 @@ compilers:
         fc: /usr/bin/gfortran
       spec: gcc@4.8.5
       target: x86_64
-  - compiler:
-      spec: gcc@=12.3.0
-      paths:
-        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/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/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/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
-      modules: []
-      environment: {}
-      extra_rpaths: []
-  - compiler:
-      spec: oneapi@=2024.1.0
-      paths:
-        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/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/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/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
-      modules: []
-      environment: {}
-      extra_rpaths: []

env/rhel7/x86_64/sysconfigs/packages.yaml

@@ -1,19 +1,12 @@
 ---
 packages:
   all:
-    compiler: [gcc@=12.3.0, gcc@4.8.5, oneapi, nvhpc]
+    compiler: [gcc@4.8.5, nvhpc]
-    prefer:
-    - spec: '^openmpi'
     providers:
-      blas: [openblas, intel-oneapi-mkl, nvhpc]
+      blas: [openblas, nvhpc]
-      lapack: [openblas, intel-oneapi-mkl, nvhpc]
+      lapack: [openblas, nvhpc]
-      mpi: [openmpi, mpich, intel-oneapi-mpi]
+      mpi: [openmpi]
       pkgconfig: [pkg-config]
-    require:
-    - spec: 'target=sandybridge'
-      when: "%nvhpc"
-      message: "nvhpc compilers cannot target generic x86_64 microarchitecture."
-    - spec: "os=rhel7"
     target: [x86_64]
     # Default GPU arch
     variants:
@@ -38,15 +31,10 @@ packages:
     require: '%gcc'
   coreutils:
     require: '%gcc@4.8.5'
-  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@4.8.5'
   cvs:
@@ -54,7 +42,7 @@ packages:
   diffutils:
     require: '%gcc@4.8.5'
   doxygen:
-    require: '%gcc'
+    require: '%gcc@4.8.5'
   expat:
     require: '%gcc@4.8.5'
   file:
@@ -64,17 +52,13 @@ packages:
   flex:
     require: '%gcc@4.8.5'
   fltk:
-    require: '%gcc'
+    require: '%gcc@4.8.5'
   fontconfig:
-    require: '%gcc'
-  freetype:
     require: '%gcc@4.8.5'
   gams:
     require: '%gcc@4.8.5'
   gawk:
     require: '%gcc@4.8.5'
-  gcc:
-    require: '%gcc@4.8.5'
   gdbm:
     require: '%gcc@4.8.5'
   gettext:
@@ -87,18 +71,14 @@ packages:
   git:
     require: '%gcc@4.8.5'
   glew:
-    require: '%gcc'
+    require: '%gcc@4.8.5'
   gmake:
     require: '%gcc@4.8.5'
   groff:
     require: '%gcc@4.8.5'
   harfbuzz:
-    require: '%gcc'
-  hcoll:
     require: '%gcc@4.8.5'
-  icu4c:
+  hcoll:
-    require: '@67.1%gcc@12.3.0'
-  intel-oneapi-compilers:
     require: '%gcc@4.8.5'
   libbsd:
     require: '%gcc@4.8.5'
@@ -129,27 +109,25 @@ packages:
   libreadline:
     require: '%gcc@4.8.5'
   librsvg:
-    require: '%gcc'
+    require: '%gcc@4.8.5'
   libsigsegv:
     require: '%gcc@4.8.5'
   libtiff:
-    require: '%gcc'
+    require: '%gcc@4.8.5'
   libtool:
     require: '%gcc@4.8.5'
   libx11:
     require: '%gcc@4.8.5'
-  libxcb:
-    require: '%gcc@4.8.5'
   libxext:
     require: '%gcc@4.8.5'
   libxft:
-    require: '%gcc'
+    require: '%gcc@4.8.5'
   libxml2:
     require: '%gcc@4.8.5'
   libxpm:
     require: '%gcc@4.8.5'
   libxt:
-    require: '%gcc'
+    require: '%gcc@4.8.5'
   m4:
     require: '%gcc@4.8.5'
   ncurses:
@@ -160,20 +138,11 @@ packages:
     require: '%gcc@4.8.5'
   numactl:
     require: '%gcc@4.8.5'
-  nvhpc:
-    require: '%gcc@4.8.5 install_type=network'
   openblas:
     require: '%gcc'
-  opengl:
-    buildable: False
-    externals:
-    - spec: opengl@1.7.0
-      prefix: /usr
   openmpi:
     require:
-      - spec: schedulers=slurm fabrics=auto pmi-interface=pmi2 +cxx +cuda +legacylaunchers
+      - schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda +legacylaunchers
-      - spec: '+cxx_exceptions'
-        when: '%gcc'
   openssh:
     require: '%gcc@4.8.5'
   openssl:
@@ -184,10 +153,10 @@ packages:
     require: '%gcc@4.8.5'
   pkg-config:
     require: '%gcc@4.8.5'
-  py-numpy:
+  py-fypp:
-    require: '%gcc@12.3.0'
+    require: '%gcc@4.8.5'
   python:
-    require: '%gcc'
+    require: '%gcc@4.8.5'
   readline:
     require: '%gcc@4.8.5'
   rsync:

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

@@ -1,14 +1,17 @@
 spack:
   concretizer:
     unify: false
-  include:
+  config:
-    - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
+    allow_sgid: false
-    - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
+    build_stage:
-  include_concrete:
+      - $spack/user/$user/spack-stage
-    - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
+    install_tree:
-  specs: []
+      root: $spack/user/$user/spack-install
     upstreams:
-    stable:
+      spack-instance-1:
-      install_tree: >-
+        install_tree: $spack/opt/spack/stable
-        $spack/opt/spack/stable
+    include:
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+    specs:
   view: false

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

@@ -1,16 +1,19 @@
 spack:
   concretizer:
     unify: false
-  include:
+  config:
-    - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
+    allow_sgid: false
-    - $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
+    build_stage:
-  include_concrete:
+      - $spack/user/$user/spack-stage
-    - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
+    install_tree:
-    - /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable
+      root: $spack/user/$user/spack-install
-  specs: []
     upstreams:
-    stable:
+      spack-instance-1:
         install_tree: $spack/opt/spack/stable
-    unstable:
+      spack-instance-2:
         install_tree: $spack/opt/spack/unstable
+    include:
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+    specs:
   view: false

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

@@ -1,35 +0,0 @@
-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

@@ -1,20 +0,0 @@
----
-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

@@ -1,44 +0,0 @@
----
-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

@@ -1,14 +0,0 @@
-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

@@ -1,224 +0,0 @@
----
-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

@@ -1,14 +0,0 @@
-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

@@ -1,16 +0,0 @@
-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

@@ -1,25 +0,0 @@
----
-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

@@ -1,19 +0,0 @@
-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

@@ -1,53 +0,0 @@
-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

@@ -1,64 +0,0 @@
-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

@@ -1,284 +0,0 @@
-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

@@ -1,13 +0,0 @@
-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

@@ -1,16 +0,0 @@
-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

@@ -3,28 +3,18 @@ spack:
   concretizer:
     unify: false
   config:
+    allow_sgid: false
+    build_stage:
+      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/stable
-  definitions:
+  include_concrete:
-  - gcc_7.5.0:
+    - $spack/spack-psi/env/$os/$target_family/admin/unstable
-    - fpart@1.6.0/di4akxx
-  - 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
+    local_stable: file:///afs/psi.ch/software/spack/stable
-  modules:
+    local_unstable: file:///afs/psi.ch/software/spack/unstable
-    default:
+  specs: []
-      roots:
-        tcl: $spack/opt/spack/stable/modulefiles
-  specs:
-  - matrix:
-    - [$gcc_7.5.0]
-    - ['%gcc@7.5.0']
-  - matrix:
-    - [$gcc_12.3_mpich]
-    - ['%gcc@12.3']
-    - [^cray-mpich]
   view: false

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

@@ -2,18 +2,24 @@ spack:
   concretizer:
     unify: false
   config:
+    allow_sgid: false
+    build_stage:
+      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/testing
-      # Strongly adviced to avoid problems with buildcaches
+  upstreams:
-      padded_length: 256
+    spack-instance-1:
+      install_tree: $spack/opt/spack/stable
+    spack-instance-2:
+      install_tree: $spack/opt/spack/unstable
   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
+    local_unstable: file:///afs/psi.ch/software/spack/unstable
-  modules:
+    local_testing: file:///afs/psi.ch/software/spack/testing
-    default:
+  specs:
-      roots:
+    - cp2k@2024.1%gcc~cuda
-        tcl: $spack/opt/spack/testing/modulefiles
+    - opal@master%gcc
-  specs: []
+    - opal@master%gcc ^openmpi
   view: false

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

@@ -2,57 +2,22 @@ spack:
   concretizer:
     unify: false
   config:
+    allow_sgid: false
+    build_stage:
+      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/unstable
-  definitions:
+  upstreams:
-  - gcc_7.5.0:
+    spack-instance-1:
-    - visit@3.3.3/fo37wwb
+      install_tree: $spack/opt/spack/stable
-  - gcc_12.3:
+  include_concrete:
-    - fastqc@0.12.1/eyuqqvf
+  - $spack/spack-psi/env/$os/$target_family/admin/testing
-    - 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
-  - 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
+    local_stable: file:///afs/psi.ch/software/spack/stable
-  modules:
+    local_unstable: file:///afs/psi.ch/software/spack/unstable
-    default:
+    local_testing: file:///afs/psi.ch/software/spack/testing
-      roots:
+  specs: []
-        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:
-    - [$gcc_12.3_openmpi]
-    - ['%gcc@12.3']
-    - [^openmpi]
-  - matrix:
-    - [$intel_2021.6.0]
-    - ['%intel@2021.6.0']
-  - matrix:
-    - [$nvhpc_23.9_openmpi]
-    - ['%nvhpc@23.9']
-    - [^openmpi]
   view: false

env/sles15/x86_64/sysconfigs/compilers.yaml

@@ -46,47 +46,17 @@ compilers:
     environment: {}
     extra_rpaths: []
 - compiler:
-    spec: nvhpc@=23.9
+    spec: nvhpc@=22.3
     paths:
-      cc: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc
+      cc: /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/bin/nvc
-      cxx: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc++
+      cxx: /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/bin/nvc++
-      f77: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
+      f77: /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/bin/nvfortran
-      fc: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
+      fc: /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/bin/nvfortran
-    flags: {}
-    operating_system: sles15
-    target: x86_64
-    modules:
-      - nvhpc-nompi/23.9
-      - libfabric/1.15.2.0
-    environment:
-      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
+      - nvhpc-nompi/22.3
     environment: {}
     extra_rpaths: []

env/sles15/x86_64/sysconfigs/packages.yaml

@@ -7,18 +7,11 @@ packages:
       mpi: [cray-mpich, openmpi]
       pkgconfig: [pkg-config]
       scalapack: [cray-libsci]
-    require:
+    target: [x86_64]
-      - spec: "os=sles15"
-      - spec: "target=x86_64"
-        when: "%gcc"
-      - spec: "target=zen3"
-        when: "%nvhpc"
     # Grace Hopper arch
     variants:
-      - cuda_arch=80
+      - cuda_arch=90
-  autoconf:
+  amrex:
-    require: '%gcc@7.5.0'
-  automake:
     require: '%gcc@7.5.0'
   berkeley-db:
     require: '%gcc@7.5.0'
@@ -35,50 +28,36 @@ packages:
   cray-libsci:
     buildable: false
     externals:
-      - modules:
+      - prefix: /opt/cray/pe/libsci/23.12.5/GNU/12.3/x86_64/
-        - cray-libsci
-        prefix: /opt/cray/pe/libsci/23.12.5/cray/17.0/x86_64
         spec: cray-libsci@23.12.5%cce@17.0.0 +mpi +openmp
-      - modules:
+      - prefix: /opt/cray/pe/libsci/23.12.5/GNU/12.3/x86_64/
-        - cray-libsci
-        prefix: /opt/cray/pe/libsci/23.12.5/GNU/12.3/x86_64/
         spec: cray-libsci@23.12.5%gcc@12.3 +mpi +openmp
   cray-mpich:
     buildable: false
     externals:
       - modules:
+          - PrgEnv-cce/17.0.0
           - 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:
+          - PrgEnv-gnu/8.5.0
           - 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:
+  ctffind:
-    prefer:
+    require: '%gcc@7.5.0'
-    - spec: '@12.2.0'
-    require: '@12.2.0:'
-    externals:
-      - modules:
-          - nvhpc-nompi/23.9
-        prefix: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/cuda
-        spec: cuda@12.2.0%nvhpc@23.9
   curl:
     require: '%gcc@7.5.0'
   expat:
     require: '%gcc@7.5.0'
   fftw:
     externals:
-      - modules:
+      - prefix: /opt/cray/pe/fftw/3.3.10.6/x86_64
-        - cray-fftw/3.3.10.6
-        prefix: /opt/cray/pe/fftw/3.3.10.6/x86_64
         spec: fftw@3.3.10.6+mpi+openmp~pfft_patches precision=double,float%gcc@12.3
   findutils:
     require: '%gcc@7.5.0'
@@ -95,36 +74,22 @@ packages:
   gdbm:
     require: '%gcc@7.5.0'
   gettext:
-    externals:
+    require: '%gcc@7.5.0'
-      - 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:
+      - prefix: /opt/cray/pe/hdf5/1.12.2.9/crayclang/17.0
-        - 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:
+      - prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/crayclang/17.0
-        - 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:
+      - prefix: /opt/cray/pe/hdf5/1.12.2.9/gnu/12.3
-        - 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:
+      - prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/gnu/12.3
-        - 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'
@@ -136,7 +101,6 @@ packages:
     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'
@@ -165,47 +129,32 @@ packages:
     require: '%gcc@7.5.0'
   netcdf-c:
     externals:
-      - modules:
+      - prefix: /opt/cray/pe/netcdf/4.9.0.9/crayclang/17.0
-        - 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:
+      - prefix: /opt/cray/pe/netcdf-hdf5parallel/4.9.0.9/crayclang/17.0
-        - 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:
+      - prefix: /opt/cray/pe/netcdf/4.9.0.9/gnu/12.3
-        - 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:
+      - prefix: /opt/cray/pe/netcdf-hdf5parallel/4.9.0.9/gnu/12.3
-        - 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:
+      - prefix: /opt/cray/pe/netcdf/4.9.0.9/crayclang/17.0
-        - 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:
+      - prefix: /opt/cray/pe/netcdf/4.9.0.9/gnu/12.3
-        - 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/23.9
-        spec: nvhpc@23.9
   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'
+  openblas:
+    require: '%gcc@7.5.0'
   opengl:
     require: '%gcc@7.5.0'
   openldap:
@@ -215,24 +164,16 @@ packages:
         spec: openldap@2.4.46
   openmpi:
     require:
-      - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cxx_exceptions +cuda +legacylaunchers'
+      - 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'
-      - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +legacylaunchers'
   openssh:
     require: '%gcc@7.5.0'
   openssl:
     require: '%gcc@7.5.0'
   parallel-netcdf:
     externals:
-      - modules:
+      - prefix: /opt/cray/pe/parallel-netcdf/1.12.3.9/crayclang/17.0
-        - 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:
+      - prefix: /opt/cray/pe/parallel-netcdf/1.12.3.9/gnu/12.3
-        - 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
@@ -258,7 +199,7 @@ packages:
     buildable: false
     externals:
       - prefix: /usr
-        spec: slurm@23.11.8%gcc@7.5.0 +cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd
+        spec: slurm@23-11-0-1 +pmix +hwloc +hdf5 +mariadb +pam
   sqlite:
     require: '%gcc@7.5.0'
   tar:

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

@@ -1,13 +1,17 @@
 spack:
   concretizer:
     unify: false
-  include:
+  config:
-    - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
+    allow_sgid: false
-    - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
+    build_stage:
-  include_concrete:
+      - $spack/user/$user/spack-stage
-    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable
+    install_tree:
-  specs: []
+      root: $spack/user/$user/spack-install
     upstreams:
-    stable:
+      spack-instance-1:
         install_tree: $spack/opt/spack/stable
+    include:
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+    specs:
   view: false

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

@@ -1,16 +1,19 @@
 spack:
   concretizer:
     unify: false
-  include:
+  config:
-  - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
+    allow_sgid: false
-  - $spack/../spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
+    build_stage:
-  include_concrete:
+      - $spack/user/$user/spack-stage
-    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable
+    install_tree:
-    - /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/unstable
+      root: $spack/user/$user/spack-install
-  specs: []
     upstreams:
-    stable:
+      spack-instance-1:
         install_tree: $spack/opt/spack/stable
-    unstable:
+      spack-instance-2:
         install_tree: $spack/opt/spack/unstable
+    include:
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
+    - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+    specs:
   view: false

packages/cuda/package.py

@@ -1,18 +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: (Apache-2.0 OR MIT)
-
-
-from spack.package import *
-from spack.pkg.builtin.cuda import Cuda as SpackCuda
-
-
-class Cuda(SpackCuda):
-
-    def setup_run_environment(self, env):
-        super().setup_run_environment(env)
-
-        if '%nvhpc' in self.spec:
-          env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib64)
-          env.prepend_path("LD_LIBRARY_PATH", join_path(self.prefix, '../math_libs/lib64'))

packages/gams/package.py

@@ -1,13 +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: (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

@@ -5,71 +5,9 @@
 
 
 from spack.package import *
+from spack.pkg.builtin.h5hut import H5hut as SpackH5hut
 
 
-class H5hut(AutotoolsPackage):
+class H5hut(SpackH5hut):
-    """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

@@ -1,99 +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: (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/mfem/mfem_conduit_spack.patch

@@ -1,37 +0,0 @@
-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

@@ -1,13 +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: (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/mithra/mithra-fPIC.patch

@@ -6,7 +6,7 @@ diff -u mithra-2.0.orig/makefile mithra-2.0/makefile
  SHELL = /bin/sh
  COMP = mpic++
  
-+CFLAGS+=-fPIC -fPIE
++CFLAGS+=-fPIC
  CFLAGS+=-std=c++11
  CFLAGS+=-O3
  

packages/mithra/package.py

@@ -18,8 +18,6 @@ class Mithra(MakefilePackage):
 
     version("2.0", sha256="66f27ba6ca2c1ab05abb76338d00e661a6fe96b95283b85409c37625b4758deb")
 
-    patch("mithra-fPIC.patch")
-
     variant("mpi", default=True, description="Enable MPI support")
 
     depends_on("mpi", when="+mpi")

packages/opal-x/package.py

@@ -1,112 +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: (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
-

packages/opal/package.py

@@ -22,7 +22,6 @@ class Opal(CMakePackage):
 
     version('master', branch="master")
     version("2022.1.0", sha256="31f6811032e9d5400169d28a8ae6c7dee2e4a803ee82e90584d31ff7a0a18d80")
-    version("2024.1.0", sha256="65c4c263d6394b4b234323a74fc55eb963fb75cb80ea904d6c82054cfc64033c")
 
     variant(
         "build_type",
@@ -46,12 +45,12 @@ class Opal(CMakePackage):
     depends_on("blas")
     depends_on("boost+chrono+filesystem+iostreams+regex+serialization+system+timer")
     depends_on("boost+mpi", when="+mpi")
-    depends_on("boost+python+shared", when="+python")
+    depends_on("boost+python", when="+python")
-    depends_on("python@3.0:", when="+python")
+    depends_on("python@3.0", when="+python")
     depends_on(
         "boost+mpi+chrono+filesystem+iostreams+regex+serialization+system+timer", when="+mpi"
     )
-    depends_on("gsl+shared")
+    depends_on("gsl~shared")
 
     depends_on("h5hut+mpi", when="+mpi")
     depends_on("h5hut~mpi", when="~mpi")
@@ -60,14 +59,14 @@ class Opal(CMakePackage):
         "amrex@18.07 precision=double dimensions=3 +mpi~openmp+particles+pic~eb",
         when="+amr+amr_mg_solver+mpi",
     )
-    depends_on("googletest@1.10.0: +shared", when="+tests")
+    depends_on("googletest@1.10.0:", when="+tests")
     depends_on("mithra@2.0", when="+opal_fel")
     depends_on(
-        "trilinos@12.0.1: cxxstd=17 +mpi+muelu+nox+zoltan+zoltan2+isorropia+shared gotype=long",
+        "trilinos@12.0.1: cxxstd=17 +mpi+muelu+nox+zoltan+zoltan2+isorropia gotype=long",
         when="+saamg_solver",
     )
     depends_on(
-        "trilinos@12.0.1: cxxstd=17 +mpi+muelu+nox+zoltan+zoltan2+isorropia+shared gotype=long",
+        "trilinos@12.0.1: cxxstd=17 +mpi+muelu+nox+zoltan+zoltan2+isorropia gotype=long",
         when="+amr_mg_solver",
     )
     depends_on("parmetis@4.0.3:", when="+saamg_solver")
@@ -75,8 +74,8 @@ class Opal(CMakePackage):
 
     # @master
     depends_on("h5hut@2.0.0rc6", when="@master")
-    depends_on("trilinos@13.4.0: +shared", when="@master+saamg_solver")
+    depends_on("trilinos@13.4.0:", when="@master+saamg_solver")
-    depends_on("trilinos@13.4.0: +shared", when="@master+amr_mg_solver")
+    depends_on("trilinos@13.4.0:", when="@master+amr_mg_solver")
 
     # @2022.1%gcc@10.4.0
     depends_on("h5hut@2.0.0rc6", when="@2022.1")
@@ -84,7 +83,6 @@ class Opal(CMakePackage):
     depends_on("trilinos@13.4.0", when="@2022.1+amr_mg_solver")
 
     conflicts("~amr", "+amr_mg_solver")
-    conflicts("~mpi", msg="OPAL can not run without mpi!")
 
     # AMRex version is too old for any newer Trilinos version
     requires(
@@ -107,12 +105,11 @@ class Opal(CMakePackage):
             self.define_from_variant("ENABLE_AMR", "amr"),
             self.define_from_variant("ENABLE_AMR_MG_SOLVER", "amr_mg_solver"),
             self.define_from_variant("ENABLE_BANDRF", "bandrf"),
+            self.define_from_variant("USE_STATIC_LIBRARIES", "static"),
             self.define_from_variant("ENABLE_OPAL_FEL", "opal_fel"),
             self.define_from_variant("ENABLE_SAAMG_SOLVER", "saamg_solver"),
             self.define_from_variant("BUILD_OPAL_PYTHON", "python"),
-            self.define_from_variant("WILL_BUILD_SHARED_LIBRARY", "python"),
             self.define_from_variant("ENABLE_IPPLTESTS", "ippltests"),
             self.define_from_variant("ENABLE_MSLANG", "mslang"),
         ]
-
         return args

packages/quantum-espresso/package.py

@@ -1,14 +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: (Apache-2.0 OR MIT)
-
-import os
-
-from spack.package import *
-from spack.pkg.builtin.quantum_espresso import QuantumEspresso as SpackQuantumEspresso
-
-class QuantumEspresso(SpackQuantumEspresso):
-    
-    with when("%nvhpc +cuda"):
-        depends_on("cuda", type=("build","link","run"))

packages/slurm/package.py

@@ -1,27 +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: (Apache-2.0 OR MIT)
-
-import os
-
-from spack.package import *
-from spack.pkg.builtin.slurm import Slurm as SpackSlurm
-
-
-class Slurm(SpackSlurm):
-
-    version("24-05-1-1", sha256="8859d90b29e6c81fdc80a16c9063c1ca58fda4245c3835016124cc044a44daec")
-    version("23-11-8-1", sha256="0e5aba8eb2b6a5b567a3918190a27d8ae3b60ce03acec225ec7ed2584fa450a1")
-
-    variant("cray_shasta", default=False, description="Enable Cray Shasta support")
-
-    def configure_args(self):
-        spec = self.spec
-
-        args=super().configure_args()
-
-        if "+cray_shasta" in spec:
-            args.append("--with-cray_shasta")
-
-        return args

packages/sratoolkit/package.py

@@ -1,14 +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: (Apache-2.0 OR MIT)
-
-import os
-
-from spack.package import *
-from spack.pkg.builtin.sratoolkit import Sratoolkit as SpackSratoolkit
-
-
-class Sratoolkit(SpackSratoolkit):
-
-    version("3.1.1", sha256="600ff38589c15033c6d0fb4d1d055519e56175ea031b949a2d3f5a74151c6c12")