ADD: cmatrix and kbd packages

cmatrix is fun little terminal program to generate a Matrix-style
screen. The kbd runtime dependency is used to modify TTY settings.

README.md

@@ -2,68 +2,260 @@
 
 [Official Spack documentation](https://spack.readthedocs.io/en/latest/)
 
-## How to use on Merlin7
+## How to use on Merlin systems (Merlin6/Merlin7)
 
-### Install your own software
-```bash
-# Check if your package is already in Spack
-user@login001:~> spack list $pkg_name # e.g opal
+Load the spack module
 
-# Check the package variants you want to set e.g +cuda +openmp ^openmpi ...
-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
+```shell
+[stable] user@login001:~> module load spack
 ```
 
-### Develop your own software
-```bash
-# Check if your package is already in Spack
-user@login001:~> spack list $pkg_name # e.g opal
+Voilà you're done you can use Spack! :)
 
-# Check the package variants you want to set e.g +cuda +openmp ^openmpi ...
-user@login001:~> spack info $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>
+so if you want to use the unstable software stack switch to it using:
 
-# Create your own env and load it
-user@login001:~> spack env activate --create -p myenv
+```shell
+spack env activate -p unstable
+```
 
-# Add the spec you want to build to your environement
-user@login001:~> spack add $pkg_name@version +variant1 ^dep1@version ...
+## Find out what's already installed
 
-# e.g spack add opal@master%gcc@7.5.0 +mithra ~python ^openmpi@4.1.6 ^openblas
+```shell
+[unstable] user@login001:~>  spack find
+==> In environment unstable
+==> 1 root specs
+ - []
 
-# Tell Spack you want to develop locally under
-# /afs/psi.ch/sys/spack.x86_64_cos3.0/user/$USER/spack-environment/$pkg_name
-user@login001:~> spack develop $pkg_name@version
+==> Included specs
+-- no arch / gcc ------------------------------------------------
+gromacs%gcc
 
-# Install the package locally
-user@login001:~> spack install # first time, then you can just use make directly
+-- 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
 
-# Load your package
-user@login001:~> spack load $pkg_name@version +variant1 ^dep1@version1
+-- no arch / oneapi@2024.1.0 ------------------------------------
+gromacs@2024.1%oneapi@2024.1.0
 
-# Submit your script
-user@login001:~> sbatch batch.script
+==> Installed packages
+-- linux-rhel7-x86_64 / gcc@4.8.5 -------------------------------
+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
 
-```bash
+```shell
 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

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

@@ -3,22 +3,18 @@ spack:
   concretizer:
     unify: false
   config:
-    allow_sgid: false
-    build_stage:
-      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/testing
-  upstreams:
-    spack-instance-1:
-      install_tree: $spack/opt/spack/stable
-    spack-instance-2:
-      install_tree: $spack/opt/spack/unstable
+      # 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
+    - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+    - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
   mirrors:
-    local_unstable: file:///afs/psi.ch/software/spack/unstable
-    local_testing: file:///afs/psi.ch/software/spack/testing
-  specs:
-    - gcc@12.3.0
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/testing/modulefiles
+  specs: []
   view: false

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

@@ -3,23 +3,42 @@ spack:
   concretizer:
     unify: false
   config:
-    allow_sgid: false
-    build_stage:
-      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/unstable
-  upstreams:
-    spack-instance-1:
-      install_tree: $spack/opt/spack/stable
-  include_concrete:
-    - $spack/spack-psi/env/$os/$target_family/admin/testing
+  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:
-    - $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-    - $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+    - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
+    - $spack/spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
   mirrors:
-    local_stable: file:///afs/psi.ch/software/spack/stable
-    local_unstable: file:///afs/psi.ch/software/spack/unstable
-    local_testing: file:///afs/psi.ch/software/spack/testing
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      roots:
+        tcl: $spack/opt/spack/unstable/modulefiles
   specs:
-    - gcc@12.3.0
+  - matrix:
+    - [$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/rhel7/x86_64/sysconfigs/compilers.yaml

@@ -12,3 +12,29 @@ 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/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gcc
+        cxx: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/g++
+        f77: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
+        fc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
+      flags: {}
+      operating_system: rhel7
+      target: x86_64
+      modules: []
+      environment: {}
+      extra_rpaths: []
+  - compiler:
+      spec: oneapi@=2024.1.0
+      paths:
+        cc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icx
+        cxx: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icpx
+        f77: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
+        fc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
+      flags: {}
+      operating_system: rhel7
+      target: x86_64
+      modules: []
+      environment: {}
+      extra_rpaths: []

env/rhel7/x86_64/sysconfigs/packages.yaml

@@ -1,12 +1,19 @@
 ---
 packages:
   all:
-    compiler: [gcc@4.8.5, nvhpc]
+    compiler: [gcc@=12.3.0, gcc@4.8.5, oneapi, nvhpc]
+    prefer:
+    - spec: '^openmpi'
     providers:
-      blas: [openblas, nvhpc]
-      lapack: [openblas, nvhpc]
-      mpi: [openmpi]
+      blas: [openblas, intel-oneapi-mkl, nvhpc]
+      lapack: [openblas, intel-oneapi-mkl, nvhpc]
+      mpi: [openmpi, mpich, intel-oneapi-mpi]
       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:
@@ -31,10 +38,15 @@ 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:
@@ -42,7 +54,7 @@ packages:
   diffutils:
     require: '%gcc@4.8.5'
   doxygen:
-    require: '%gcc@4.8.5'
+    require: '%gcc'
   expat:
     require: '%gcc@4.8.5'
   file:
@@ -52,13 +64,17 @@ packages:
   flex:
     require: '%gcc@4.8.5'
   fltk:
-    require: '%gcc@4.8.5'
+    require: '%gcc'
   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:
@@ -71,15 +87,19 @@ packages:
   git:
     require: '%gcc@4.8.5'
   glew:
-    require: '%gcc@4.8.5'
+    require: '%gcc'
   gmake:
     require: '%gcc@4.8.5'
   groff:
     require: '%gcc@4.8.5'
   harfbuzz:
-    require: '%gcc@4.8.5'
+    require: '%gcc'
   hcoll:
     require: '%gcc@4.8.5'
+  icu4c:
+    require: '@67.1%gcc@12.3.0'
+  intel-oneapi-compilers:
+    require: '%gcc@4.8.5'
   libbsd:
     require: '%gcc@4.8.5'
   libcroco:
@@ -109,25 +129,27 @@ packages:
   libreadline:
     require: '%gcc@4.8.5'
   librsvg:
-    require: '%gcc@4.8.5'
+    require: '%gcc'
   libsigsegv:
     require: '%gcc@4.8.5'
   libtiff:
-    require: '%gcc@4.8.5'
+    require: '%gcc'
   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@4.8.5'
+    require: '%gcc'
   libxml2:
     require: '%gcc@4.8.5'
   libxpm:
     require: '%gcc@4.8.5'
   libxt:
-    require: '%gcc@4.8.5'
+    require: '%gcc'
   m4:
     require: '%gcc@4.8.5'
   ncurses:
@@ -138,11 +160,20 @@ 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:
-      - schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda +legacylaunchers
+      - spec: schedulers=slurm fabrics=auto pmi-interface=pmi2 +cxx +cuda +legacylaunchers
+      - spec: '+cxx_exceptions'
+        when: '%gcc'
   openssh:
     require: '%gcc@4.8.5'
   openssl:
@@ -153,10 +184,10 @@ packages:
     require: '%gcc@4.8.5'
   pkg-config:
     require: '%gcc@4.8.5'
-  py-fypp:
-    require: '%gcc@4.8.5'
+  py-numpy:
+    require: '%gcc@12.3.0'
   python:
-    require: '%gcc@4.8.5'
+    require: '%gcc'
   readline:
     require: '%gcc@4.8.5'
   rsync:

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

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

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

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

@@ -3,18 +3,28 @@ spack:
   concretizer:
     unify: false
   config:
-    allow_sgid: false
-    build_stage:
-      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/stable
-  include_concrete:
-    - $spack/spack-psi/env/$os/$target_family/admin/unstable
+  definitions:
+  - gcc_7.5.0:
+    - 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/compilers.yaml
   mirrors:
-    local_stable: file:///afs/psi.ch/software/spack/stable
-    local_unstable: file:///afs/psi.ch/software/spack/unstable
-  specs: []
+    local_psi: file:///afs/psi.ch/software/spack/testing
+  modules:
+    default:
+      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

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

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

@@ -2,22 +2,52 @@ spack:
   concretizer:
     unify: false
   config:
-    allow_sgid: false
-    build_stage:
-      - $spack/user/$user/spack-stage
     install_tree:
       root: $spack/opt/spack/unstable
-  upstreams:
-    spack-instance-1:
-      install_tree: $spack/opt/spack/stable
-  include_concrete:
-  - $spack/spack-psi/env/$os/$target_family/admin/testing
+  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_stable: file:///afs/psi.ch/software/spack/stable
-    local_unstable: file:///afs/psi.ch/software/spack/unstable
-    local_testing: file:///afs/psi.ch/software/spack/testing
-  specs: []
+    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/x86_64/sysconfigs/compilers.yaml

@@ -46,17 +46,19 @@ compilers:
     environment: {}
     extra_rpaths: []
 - compiler:
-    spec: nvhpc@=22.3
+    spec: nvhpc@=23.9
     paths:
-      cc: /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/bin/nvc
-      cxx: /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/bin/nvc++
-      f77: /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/bin/nvfortran
-      fc: /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/bin/nvfortran
+      cc: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc
+      cxx: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc++
+      f77: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
+      fc: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
     flags: {}
     operating_system: sles15
     target: x86_64
     modules:
+      - nvhpc-nompi/23.9
       - libfabric/1.15.2.0
-      - nvhpc-nompi/22.3
-    environment: {}
+    environment:
+      prepend_path:
+        LD_LIBRARY_PATH: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/math_libs/lib64/stubs
     extra_rpaths: []

env/sles15/x86_64/sysconfigs/packages.yaml

@@ -7,12 +7,15 @@ packages:
       mpi: [cray-mpich, openmpi]
       pkgconfig: [pkg-config]
       scalapack: [cray-libsci]
-    target: [x86_64]
+    require:
+      - spec: "os=sles15"
+      - spec: "target=x86_64"
+        when: "%gcc"
+      - spec: "target=zen3"
+        when: "%nvhpc"
     # Grace Hopper arch
     variants:
-      - cuda_arch=90
-  amrex:
-    require: '%gcc@7.5.0'
+      - cuda_arch=80
   berkeley-db:
     require: '%gcc@7.5.0'
   boost:
@@ -28,36 +31,50 @@ packages:
   cray-libsci:
     buildable: false
     externals:
-      - prefix: /opt/cray/pe/libsci/23.12.5/GNU/12.3/x86_64/
+      - modules:
+        - 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
-      - prefix: /opt/cray/pe/libsci/23.12.5/GNU/12.3/x86_64/
+      - modules:
+        - 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
-  ctffind:
-    require: '%gcc@7.5.0'
+  cuda:
+    prefer:
+    - 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:
-      - prefix: /opt/cray/pe/fftw/3.3.10.6/x86_64
+      - modules:
+        - 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'
@@ -74,22 +91,36 @@ packages:
   gdbm:
     require: '%gcc@7.5.0'
   gettext:
-    require: '%gcc@7.5.0'
+    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:
-      - prefix: /opt/cray/pe/hdf5/1.12.2.9/crayclang/17.0
+      - 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
-      - prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/crayclang/17.0
+      - 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
-      - prefix: /opt/cray/pe/hdf5/1.12.2.9/gnu/12.3
+      - 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
-      - prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/gnu/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'
@@ -101,6 +132,7 @@ 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'
@@ -129,32 +161,47 @@ packages:
     require: '%gcc@7.5.0'
   netcdf-c:
     externals:
-      - prefix: /opt/cray/pe/netcdf/4.9.0.9/crayclang/17.0
+      - 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
-      - prefix: /opt/cray/pe/netcdf-hdf5parallel/4.9.0.9/crayclang/17.0
+      - 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
-      - prefix: /opt/cray/pe/netcdf/4.9.0.9/gnu/12.3
+      - 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
-      - prefix: /opt/cray/pe/netcdf-hdf5parallel/4.9.0.9/gnu/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:
-      - prefix: /opt/cray/pe/netcdf/4.9.0.9/crayclang/17.0
+      - 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
-      - prefix: /opt/cray/pe/netcdf/4.9.0.9/gnu/12.3
+      - 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/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:
@@ -164,16 +211,23 @@ packages:
         spec: openldap@2.4.46
   openmpi:
     require:
-      - schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cxx_exceptions +cuda +legacylaunchers
+      - 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:
-      - prefix: /opt/cray/pe/parallel-netcdf/1.12.3.9/crayclang/17.0
+      - 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
-      - prefix: /opt/cray/pe/parallel-netcdf/1.12.3.9/gnu/12.3
+      - 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
@@ -199,7 +253,7 @@ packages:
     buildable: false
     externals:
       - prefix: /usr
-        spec: slurm@23-11-0-1 +pmix +hwloc +hdf5 +mariadb +pam
+        spec: slurm@23.11.8%gcc@7.5.0 +cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd
   sqlite:
     require: '%gcc@7.5.0'
   tar:

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

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

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

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

packages/cmatrix/package.py

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

packages/cuda/package.py

@@ -0,0 +1,18 @@
+# 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/kbd/package.py

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

packages/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
++CFLAGS+=-fPIC -fPIE
  CFLAGS+=-std=c++11
  CFLAGS+=-O3
  

packages/mithra/package.py

@@ -18,6 +18,8 @@ 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/package.py

@@ -22,6 +22,7 @@ class Opal(CMakePackage):
 
     version('master', branch="master")
     version("2022.1.0", sha256="31f6811032e9d5400169d28a8ae6c7dee2e4a803ee82e90584d31ff7a0a18d80")
+    version("2024.1.0", sha256="65c4c263d6394b4b234323a74fc55eb963fb75cb80ea904d6c82054cfc64033c")
 
     variant(
         "build_type",
@@ -45,12 +46,12 @@ 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", when="+python")
-    depends_on("python@3.0", when="+python")
+    depends_on("boost+python+shared", 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")
@@ -59,14 +60,14 @@ 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:", when="+tests")
+    depends_on("googletest@1.10.0: +shared", when="+tests")
     depends_on("mithra@2.0", when="+opal_fel")
     depends_on(
-        "trilinos@12.0.1: cxxstd=17 +mpi+muelu+nox+zoltan+zoltan2+isorropia gotype=long",
+        "trilinos@12.0.1: cxxstd=17 +mpi+muelu+nox+zoltan+zoltan2+isorropia+shared gotype=long",
         when="+saamg_solver",
     )
     depends_on(
-        "trilinos@12.0.1: cxxstd=17 +mpi+muelu+nox+zoltan+zoltan2+isorropia gotype=long",
+        "trilinos@12.0.1: cxxstd=17 +mpi+muelu+nox+zoltan+zoltan2+isorropia+shared gotype=long",
         when="+amr_mg_solver",
     )
     depends_on("parmetis@4.0.3:", when="+saamg_solver")
@@ -74,8 +75,8 @@ class Opal(CMakePackage):
 
     # @master
     depends_on("h5hut@2.0.0rc6", when="@master")
-    depends_on("trilinos@13.4.0:", when="@master+saamg_solver")
-    depends_on("trilinos@13.4.0:", when="@master+amr_mg_solver")
+    depends_on("trilinos@13.4.0: +shared", when="@master+saamg_solver")
+    depends_on("trilinos@13.4.0: +shared", when="@master+amr_mg_solver")
 
     # @2022.1%gcc@10.4.0
     depends_on("h5hut@2.0.0rc6", when="@2022.1")
@@ -83,6 +84,7 @@ 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(
@@ -105,11 +107,12 @@ 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

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

@@ -0,0 +1,27 @@
+# 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

@@ -0,0 +1,14 @@
+# 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")