add cuda-12_2 toolchains

spack_overlay/etc/spack/modules.yaml.jinja

@@ -36,7 +36,7 @@ modules:
           set:
             'MPSD_{name}_ROOT': '{prefix}'
         suffixes:
-            '^cuda@11.4.4': 'cuda-11.4.4'
+            '^cuda@12.2.2': 'cuda-12.2.2'
         template: 'mpsd-update-ldflags.lua'
       py-numpy:
         suffixes:

toolchains/gcc-11_5_0-openmpi-4_1_4-cuda-12_2/compiler_vars.sh

+toolchain_compiler_package="gcc@11.5.0"
+export TOOLCHAIN_COMPILER=$toolchain_compiler_package

toolchains/gcc-11_5_0-openmpi-4_1_4-cuda-12_2/spack.yaml.jinja

+spack:
+  definitions:
+  - compilers:
+    - "{{ toolchain_compiler }}"
+  - mpis:
+    - openmpi@4.1.4+cuda cuda_arch=70 fabrics=ucx schedulers=slurm ^slurm@22-05-8-1+pmix^ucx@1.13.1+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
+      ^cuda@12.2.2+allow-unsupported-compilers
+  - packages:
+    - binutils@2.38+headers+ld
+    - openblas@0.3.20
+    # autotools 20210128 not in spack; manually
+    - autoconf@2.71
+    - libtool@2.4.7
+    - automake@1.16.5
+    - cmake@3.26.6
+    - ninja@1.11.1
+    # octopus dependencies:
+    - libxc@5.2.3+kxc
+    - spglib@2.1.0
+    - gsl@2.7.1
+    - sparskit@develop
+    - nlopt@2.7.0
+    - libgd@2.2.4
+    - nfft@3.2.4
+    - python@3.9.5
+    - cgal@5.0.3
+    - dftbplus@21.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant) non mpi based on Franco's suggestion
+    - libpspio@0.4.1+fortran
+  - packages_with_mpi:
+    - fftw@3.3.10+openmp+mpi+pfft_patches
+    - netlib-scalapack@2.1.0
+    # octopus dependencies:
+    - elpa@2021.11.001+cuda cuda_arch=70 ^cuda@12.2.2+allow-unsupported-compilers  # elpa@2020.05.001
+    - libvdwxc@0.4.0+mpi+pfft
+    - berkeleygw@3.0.1+mpi
+    - parmetis@4.0.3+int64
+    - pfft@1.0.8-alpha
+    - pnfft@1.0.7-alpha
+    - hdf5@1.12.2+mpi
+    - netcdf-fortran@4.6.0 ^netcdf-c+mpi
+    - bigdft-futile@1.9.2+shared+mpi
+    - bigdft-psolver@1.9.2+shared+mpi~cuda  # octopus does not use cuda variant
+    - etsf-io@1.0.4
+  specs:
+  - matrix:
+    - [$mpis]
+    - [$%compilers]
+  - matrix:
+    - [$packages]
+    - [$%compilers]
+  - matrix:
+    - [$packages_with_mpi]
+    - [$^mpis]
+    - [$%compilers]
+  view: true
+  concretizer:
+    reuse: false
+    unify: true
+  packages:
+    all:
+      require: "%{{ toolchain_compiler }}"
+

toolchains/global_cuda/global_packages.list

 octopus@14.1%gcc@11.5.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt cuda_arch=70 \
    ^openmpi@4.1.4+cuda cuda_arch=70 fabrics=ucx schedulers=slurm \
    ^ucx@1.13.1+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
-   ^cuda@11.4+allow-unsupported-compilers \
+   ^cuda@12.2.2+allow-unsupported-compilers \
    ^fftw@3.3.10+openmp+pfft_patches \
    ^hdf5@1.12.2+fortran \
    ^netlib-scalapack@2.1.0 \
@@ -11,7 +11,7 @@ octopus@14.1%gcc@11.5.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+
 octopus@15.0%gcc@11.5.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt cuda_arch=70 build_system=autotools \
    ^openmpi@4.1.4+cuda cuda_arch=70 fabrics=ucx schedulers=slurm \
    ^ucx@1.13.1+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
-   ^cuda@11.4+allow-unsupported-compilers \
+   ^cuda@12.2.2+allow-unsupported-compilers \
    ^fftw@3.3.10+openmp+pfft_patches \
    ^hdf5@1.12.2+fortran \
    ^netlib-scalapack@2.1.0 \