[WIP] update cuda toolchains (cuda 12.6, gcc 13.2)

toolchains/gcc-13_2_0-cuda-12_6_2/compiler_vars.sh

+toolchain_compiler_package="gcc@13.2.0"
+export TOOLCHAIN_COMPILER=$toolchain_compiler_package

toolchains/gcc-13_2_0-cuda-12_6_2/spack.yaml.jinja

+spack:
+  definitions:
+  - compilers:
+    - "{{ toolchain_compiler }}"
+  - packages:
+    - binutils@2.40+headers+ld
+    - fftw@3.3.10+openmp~mpi+pfft_patches
+    - openblas@0.3.24
+    # autotools 20210128 not in spack; manually
+    - autoconf@2.72
+    - libtool@2.4.7
+    - automake@1.16.5
+    - cmake@3.27.9
+    - ninja@1.11.1
+    # octopus dependencies:
+    - cuda@12.6.2
+    - libxc@6.2.2+kxc
+    - spglib@2.1.0
+    - gsl@2.7.1
+    - sparskit@develop
+    - nlopt@2.7.1
+    - libgd@2.3.3
+    - libvdwxc@0.4.0~~mpi
+    - nfft@3.5.3
+    - berkeleygw@3.1.0~~mpi
+    - python@3.11.7  # python 3.12 not yet supported by cython
+    - cgal@5.6
+    - hdf5@1.14.3~mpi
+    - netcdf-fortran@4.6.1 ^netcdf-c~~mpi
+    - etsf-io@1.0.4
+    - bigdft-futile@1.9.3+shared~~mpi
+    - bigdft-psolver@1.9.3+shared~~mpi~scalapack
+    - dftbplus@23.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
+    - libpspio@0.4.1+fortran
+    - valgrind@3.20.0~~mpi~boost
+  specs:
+  - matrix:
+    - [$packages]
+    - [$%compilers]
+  view: true
+  concretizer:
+    unify: true
+    reuse: false
+  packages:
+    all:
+      require: "%{{ toolchain_compiler }}"

toolchains/gcc-13_2_0-openmpi-4_1_6-cuda-12_6_2/compiler_vars.sh

+toolchain_compiler_package="gcc@13.2.0"
+export TOOLCHAIN_COMPILER=$toolchain_compiler_package

toolchains/gcc-13_2_0-openmpi-4_1_6-cuda-12_6_2/spack.yaml.jinja

+spack:
+  definitions:
+  - compilers:
+    - "{{ toolchain_compiler }}"
+  - mpis:
+    - openmpi@4.1.6+cuda cuda_arch={{ cuda_arch }} fabrics=ucx schedulers=slurm ^slurm@22-05-8-1+pmix^ucx@1.15.0+cma+cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs+vfs~xpmem
+  - packages:
+    - binutils@2.40+headers+ld
+    - openblas@0.3.24
+    # autotools 20210128 not in spack; manually
+    - autoconf@2.72
+    - libtool@2.4.7
+    - automake@1.16.5
+    - cmake@3.27.9
+    - ninja@1.11.1
+    # octopus dependencies:
+    - cuda@12.6.2
+    - libxc@6.2.2+kxc
+    - spglib@2.1.0
+    - gsl@2.7.1
+    - sparskit@develop
+    - nlopt@2.7.1
+    - libgd@2.3.3
+    - nfft@3.5.3
+    - python@3.11.7  # python 3.12 not yet supported by cython
+    - cgal@5.6
+    - dftbplus@23.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
+    - libpspio@0.4.1+fortran
+  - packages_with_mpi:
+    - fftw@3.3.10+openmp+mpi+pfft_patches
+    - netlib-scalapack@2.2.0
+    # octopus dependencies:
+    - elpa@2023.11.001-patched+openmp+cuda cuda_arch={{ cuda_arch }}
+    - elpa@2023.11.001-patched~openmp+cuda cuda_arch={{ cuda_arch }}
+    - libvdwxc@0.4.0+mpi+pfft
+    - berkeleygw@3.1.0+mpi
+    - parmetis@4.0.3+int64
+    - pfft@1.0.8-alpha
+    - pnfft@1.0.7-alpha
+    - hdf5@1.14.3+mpi
+    - netcdf-fortran@4.6.1 ^netcdf-c+mpi
+    - bigdft-futile@1.9.3+shared+mpi
+    - bigdft-psolver@1.9.3+shared+mpi
+    - etsf-io@1.0.4
+  specs:
+  - matrix:
+    - [$mpis]
+    - [$%compilers]
+  - matrix:
+    - [$packages]
+    - [$%compilers]
+  - matrix:
+    - [$packages_with_mpi]
+    - [$^mpis]
+    - [$%compilers]
+  view: false
+  concretizer:
+    unify: when_possible
+    reuse: false
+  packages:
+    all:
+      require: "%{{ toolchain_compiler }}"