Merge branch 'intel-gcc-compatibility' into 'releases/25a'

Intel gcc compatibility

See merge request !138

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

-spack:
-  definitions:
-  - compilers:
-    - "{{ toolchain_compiler }}"
-  - mpis:
-    - openmpi@4.1.4~cuda 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
-  - 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
-    - perl-yaml@1.30
-  - packages_with_mpi:
-    - fftw@3.3.10+openmp+mpi+pfft_patches
-    - netlib-scalapack@2.1.0
-    # octopus dependencies:
-    - elpa@2021.11.001+openmp
-    - elpa@2021.11.001~openmp
-    - 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
-    - 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 }}"

toolchains/gcc-11_5_0/compiler_vars.sh

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

toolchains/gcc-11_5_0/spack.yaml.jinja

-spack:
-  definitions:
-  - compilers:
-    - "{{ toolchain_compiler }}"
-  - packages:
-    - binutils@2.38+headers+ld
-    - fftw@3.3.10+openmp~~mpi
-    - 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
-    - libvdwxc@0.4.0~~mpi
-    - nfft@3.2.4
-    - berkeleygw@3.0.1~~mpi
-    - python@3.9.5
-    - cgal@5.0.3
-    - hdf5@1.12.2~mpi
-    - netcdf-fortran@4.6.0 ^netcdf-c~~mpi
-    - etsf-io@1.0.4~~mpi
-    - bigdft-futile@1.9.2+shared~~mpi
-    - bigdft-psolver@1.9.2+shared~~mpi~scalapack
-    - dftbplus@21.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
-    - libpspio@0.4.1+fortran
-    - valgrind@3.20.0~~mpi~boost
-    - perl-yaml@1.30
-  specs:
-  - matrix:
-    - [$packages]
-    - [$%compilers]
-  view: false
-  concretizer:
-    unify: true
-    reuse: false
-  packages:
-    all:
-      require: "%{{ toolchain_compiler }}"

toolchains/intel-2021_10_0-impi-2021_10_0/spack.yaml.jinja

 spack:
   definitions:
   - mpis:
-    - intel-oneapi-mpi@2021.10.0
+    - intel-oneapi-mpi@2021.10.0+classic-names
   - packages:
     - binutils@2.40+headers+ld
-    - autoconf@2.72
+    - autoconf@2.71
     - libtool@2.4.7
     - automake@1.16.5
-    - cmake@3.27.9
+    - cmake@3.26.6
     - ninja@1.11.1
     # octopus dependencies:
     - libxc@6.2.2+kxc
@@ -16,12 +16,12 @@ spack:
     - sparskit@develop
     - nlopt@2.7.1
     - libgd@2.3.3
-    - python@3.11.7
+    - python@3.11.4
     - cgal@5.6
     - dftbplus@23.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
     - perl-yaml@1.30
   - packages_with_mpi:
-    - intel-oneapi-mkl@2023.2.0+cluster threads=openmp ^intel-oneapi-tbb
+    - intel-oneapi-mkl
     - elpa@2023.11.001-patched+openmp
     - elpa@2023.11.001-patched~openmp
     - parmetis@4.0.3+int64
@@ -43,8 +43,16 @@ spack:
   packages:
     all:
       require: "%{{ fallback_compiler }}"
+    blas:
+      require: "intel-oneapi-mkl"
+    lapack:
+      require: "intel-oneapi-mkl"
+    cmake:
+      require: "@3.26.6"
+    ninja:
+      require: "@1.11.1"
     boost:
-      require: "%{{ toolchain_compiler }}"
+      require: "@1.84.0%{{ toolchain_compiler }}"
     gsl:
       require: "%{{ toolchain_compiler }}"
     sparskit:
@@ -80,7 +88,7 @@ spack:
     parmetis:
       require: "%{{ toolchain_compiler }}"
     intel-oneapi-mkl:
-      require: "%{{ toolchain_compiler }}"
+      require: "@2023.2.0%{{ toolchain_compiler }}+cluster threads=openmp ^intel-oneapi-tbb"
     intel-oneapi-tbb:
       require: "%{{ toolchain_compiler }}"
     intel-tbb:
@@ -91,3 +99,5 @@ spack:
       require: "%{{ toolchain_compiler }}"
     netcdf-c:
       require: "%{{ toolchain_compiler }}"
+    spglib:
+      require: "%{{ toolchain_compiler }}"

toolchains/intel-2021_10_0/spack.yaml.jinja

 spack:
   specs:
   - binutils@2.40+headers+ld
-  - autoconf@2.72
+  - autoconf@2.71
   - libtool@2.4.7
   - automake@1.16.5
   - cmake
   - ninja
-  - intel-oneapi-mkl@2023.2.0 threads=openmp
+  - intel-oneapi-mkl
   # octopus dependencies:
   - libxc@6.2.2+kxc
   - spglib@2.1.0
@@ -15,27 +15,31 @@ spack:
   - nlopt@2.7.1
   - libgd@2.3.3
   - cgal@5.6
-  - python@3.11.7
+  - python@3.11.4
   - 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
-    - perl-yaml@1.30
+  - perl-yaml@1.30
   view: false
   concretizer:
-    unify: true
+    unify: when_possible
     reuse: false
   packages:
     all:
       require: "%{{ fallback_compiler }}"
+    blas:
+      require: "intel-oneapi-mkl"
+    lapack:
+      require: "intel-oneapi-mkl"
     cmake:
-      version: [3.27.9]
+      require: "@3.26.6"
     ninja:
-      version: [1.12.1]
+      require: "@1.11.1"
     boost:
-      require: "%{{ toolchain_compiler }}"
+      require: "@1.84.0%{{ toolchain_compiler }}"
     gsl:
       require: "%{{ toolchain_compiler }}"
     sparskit:
@@ -66,12 +70,10 @@ spack:
       require: "%{{ toolchain_compiler }}"
     bigdft-futile:
       require: "%{{ toolchain_compiler }}"
-    python:
-      require: "%{{ toolchain_compiler }}"
     parmetis:
       require: "%{{ toolchain_compiler }}"
     intel-oneapi-mkl:
-      require: "%{{ toolchain_compiler }}"
+      require: "@2023.2.0%{{ toolchain_compiler }} threads=openmp"
     intel-oneapi-tbb:
       require: "%{{ toolchain_compiler }}"
     intel-tbb:

toolchains/intel-2021_6_0-impi-2021_6_0/compiler_vars.sh

-intel_version="2021.6.0"
-toolchain_compiler_package="intel-oneapi-compilers-classic@${intel_version}"
-export TOOLCHAIN_COMPILER="intel@${intel_version}"
-unset intel_version
-
-toolchain_gcc_package="gcc@11.5.0"
-export TOOLCHAIN_GCC=$toolchain_gcc_package

toolchains/intel-2021_6_0-impi-2021_6_0/spack.yaml.jinja

-spack:
-  definitions:
-  - mpis:
-    - intel-oneapi-mpi@2021.6.0
-  - packages:
-    - binutils@2.38+headers+ld
-    - autoconf@2.71
-    - libtool@2.4.7
-    - automake@1.16.5
-    - cmake@3.26.3
-    - 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
-    - python@3.9.5
-    - cgal@5.0.3
-    - dftbplus@21.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
-    - perl-yaml@1.30
-  - packages_with_mpi:
-    - intel-oneapi-mkl@2022.1.0+cluster threads=openmp
-    - elpa@2021.11.001+openmp
-    - elpa@2021.11.001~openmp
-    - parmetis@4.0.3+int64
-    - 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
-    - etsf-io@1.0.4
-  specs:
-  - $packages
-  - $mpis
-  - matrix:
-    - [$packages_with_mpi]
-    - [$^mpis]
-  view: false
-  concretizer:
-    unify: when_possible
-    reuse: false
-  packages:
-    all:
-      require: "%{{ fallback_compiler }}"
-    boost:
-      require: "%{{ toolchain_compiler }}"
-    gsl:
-      require: "%{{ toolchain_compiler }}"
-    sparskit:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-mpi:
-      require: "%{{ toolchain_compiler }}"
-    dftd3-lib:
-      require: "%{{ toolchain_compiler }}"
-    libxc:
-      require: "%{{ toolchain_compiler }}"
-    berkeleygw:
-      require: "%{{ toolchain_compiler }}"
-    cgal:
-      require: "%{{ toolchain_compiler }}"
-    dftbplus:
-      require: "%{{ toolchain_compiler }}"
-    elpa:
-      require: "%{{ toolchain_compiler }}"
-    etsf-io:
-      require: "%{{ toolchain_compiler }}"
-    hdf5:
-      require: "%{{ toolchain_compiler }}"
-    nlopt:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-psolver:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-atlab:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-futile:
-      require: "%{{ toolchain_compiler }}"
-    metis:
-      require: "%{{ toolchain_compiler }}"
-    parmetis:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-mkl:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-tbb:
-      require: "%{{ toolchain_compiler }}"
-    intel-tbb:
-      require: "%{{ toolchain_compiler }}"
-    libvdwxc:
-      require: "%{{ toolchain_compiler }}"
-    netcdf-fortran:
-      require: "%{{ toolchain_compiler }}"
-    netcdf-c:
-      require: "%{{ toolchain_compiler }}"

toolchains/intel-2021_6_0/compiler_vars.sh

-intel_version="2021.6.0"
-toolchain_compiler_package="intel-oneapi-compilers-classic@${intel_version}"
-export TOOLCHAIN_COMPILER="intel@${intel_version}"
-unset intel_version
-
-toolchain_gcc_package="gcc@11.5.0"
-export TOOLCHAIN_GCC=$toolchain_gcc_package

toolchains/intel-2021_6_0/spack.yaml.jinja

-spack:
-  specs:
-  - binutils@2.38+headers+ld
-  - autoconf@2.71
-  - libtool@2.4.7
-  - automake@1.16.5
-  - cmake
-  - ninja
-  - intel-oneapi-mkl@2022.1.0 threads=openmp
-  # 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
-  - cgal@5.0.3
-  - python@3.9.5
-  - hdf5@1.12.2~mpi
-  - netcdf-fortran@4.6.0 ^netcdf-c~~mpi
-  - etsf-io@1.0.4
-  - bigdft-futile@1.9.2+shared~~mpi
-  - bigdft-psolver@1.9.2+shared~~mpi~scalapack
-  - dftbplus@21.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
-    - perl-yaml@1.30
-  view: false
-  concretizer:
-    unify: true
-    reuse: false
-  packages:
-    all:
-      require: "%{{ fallback_compiler }}"
-    cmake:
-      version: [3.26.6]
-    ninja:
-      version: [1.12.1]
-    boost:
-      require: "%{{ toolchain_compiler }}"
-    gsl:
-      require: "%{{ toolchain_compiler }}"
-    sparskit:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-mpi:
-      require: "%{{ toolchain_compiler }}"
-    dftd3-lib:
-      require: "%{{ toolchain_compiler }}"
-    libxc:
-      require: "%{{ toolchain_compiler }}"
-    berkeleygw:
-      require: "%{{ toolchain_compiler }}"
-    cgal:
-      require: "%{{ toolchain_compiler }}"
-    dftbplus:
-      require: "%{{ toolchain_compiler }}"
-    elpa:
-      require: "%{{ toolchain_compiler }}"
-    etsf-io:
-      require: "%{{ toolchain_compiler }}"
-    hdf5:
-      require: "%{{ toolchain_compiler }}"
-    nlopt:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-psolver:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-atlab:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-futile:
-      require: "%{{ toolchain_compiler }}"
-    python:
-      require: "%{{ toolchain_compiler }}"
-    parmetis:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-mkl:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-tbb:
-      require: "%{{ toolchain_compiler }}"
-    intel-tbb:
-      require: "%{{ toolchain_compiler }}"
-    spglib:
-      require: "%{{ toolchain_compiler }}"
-    libvdwxc:
-      require: "%{{ toolchain_compiler }}"
-    netcdf-fortran:
-      require: "%{{ toolchain_compiler }}"
-    netcdf-c:
-      require: "%{{ toolchain_compiler }}"
-

toolchains/intel-2021_9_0-impi-2021_9_0/compiler_vars.sh

-intel_version="2021.9.0"
-toolchain_compiler_package="intel-oneapi-compilers-classic@${intel_version}"
-export TOOLCHAIN_COMPILER="intel@${intel_version}"
-unset intel_version
-
-toolchain_gcc_package="gcc@12.3.0"
-export TOOLCHAIN_GCC=$toolchain_gcc_package

toolchains/intel-2021_9_0-impi-2021_9_0/spack.yaml.jinja

-spack:
-  definitions:
-  - mpis:
-    - intel-oneapi-mpi@2021.9.0
-  - packages:
-    - binutils@2.40+headers+ld
-    - autoconf@2.71
-    - libtool@2.4.7
-    - automake@1.16.5
-    - cmake@3.26.4
-    - ninja@1.11.1
-    # octopus dependencies:
-    - libxc@6.2.2+kxc
-    - spglib@2.1.0
-    - gsl@2.7.1
-    - sparskit@develop
-    - nlopt@2.7.1
-    - libgd@2.3.3
-    - python@3.11.4
-    - cgal@5.5.2
-    - dftbplus@22.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
-    - perl-yaml@1.30
-  - packages_with_mpi:
-    - intel-oneapi-mkl@2023.1.0+cluster threads=openmp ^intel-oneapi-tbb
-    - elpa@2023.05.001+openmp
-    - elpa@2023.05.001~openmp
-    - parmetis@4.0.3+int64
-    - hdf5@1.14.0+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:
-  - $packages
-  - $mpis
-  - matrix:
-    - [$packages_with_mpi]
-    - [$^mpis]
-  view: false
-  concretizer:
-    unify: when_possible
-    reuse: false
-  packages:
-    all:
-      require: "%{{ fallback_compiler }}"
-    boost:
-      require: "%{{ toolchain_compiler }}"
-    gsl:
-      require: "%{{ toolchain_compiler }}"
-    sparskit:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-mpi:
-      require: "%{{ toolchain_compiler }}"
-    dftd3-lib:
-      require: "%{{ toolchain_compiler }}"
-    libxc:
-      require: "%{{ toolchain_compiler }}"
-    berkeleygw:
-      require: "%{{ toolchain_compiler }}"
-    cgal:
-      require: "%{{ toolchain_compiler }}"
-    dftbplus:
-      require: "%{{ toolchain_compiler }}"
-    elpa:
-      require: "%{{ toolchain_compiler }}"
-    etsf-io:
-      require: "%{{ toolchain_compiler }}"
-    hdf5:
-      require: "%{{ toolchain_compiler }}"
-    nlopt:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-psolver:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-atlab:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-futile:
-      require: "%{{ toolchain_compiler }}"
-    metis:
-      require: "%{{ toolchain_compiler }}"
-    parmetis:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-mkl:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-tbb:
-      require: "%{{ toolchain_compiler }}"
-    intel-tbb:
-      require: "%{{ toolchain_compiler }}"
-    libvdwxc:
-      require: "%{{ toolchain_compiler }}"
-    netcdf-fortran:
-      require: "%{{ toolchain_compiler }}"
-    netcdf-c:
-      require: "%{{ toolchain_compiler }}"

toolchains/intel-2021_9_0/compiler_vars.sh

-intel_version="2021.9.0"
-toolchain_compiler_package="intel-oneapi-compilers-classic@${intel_version}"
-export TOOLCHAIN_COMPILER="intel@${intel_version}"
-unset intel_version
-
-toolchain_gcc_package="gcc@12.3.0"
-export TOOLCHAIN_GCC=$toolchain_gcc_package

toolchains/intel-2021_9_0/spack.yaml.jinja

-spack:
-  specs:
-  - binutils@2.40+headers+ld
-  - autoconf@2.71
-  - libtool@2.4.7
-  - automake@1.16.5
-  - cmake
-  - ninja
-  - intel-oneapi-mkl@2023.1.0 threads=openmp
-  # octopus dependencies:
-  - libxc@6.2.2+kxc
-  - spglib@2.1.0
-  - gsl@2.7.1
-  - sparskit@develop
-  - nlopt@2.7.1
-  - libgd@2.3.3
-  - cgal@5.5.2
-  - python@3.11.4
-  - hdf5@1.14.0~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@22.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
-    - perl-yaml@1.30
-  view: false
-  concretizer:
-    unify: true
-    reuse: false
-  packages:
-    all:
-      require: "%{{ fallback_compiler }}"
-    cmake:
-      version: [3.26.6]
-    ninja:
-      version: [1.12.1]
-    boost:
-      require: "%{{ toolchain_compiler }}"
-    gsl:
-      require: "%{{ toolchain_compiler }}"
-    sparskit:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-mpi:
-      require: "%{{ toolchain_compiler }}"
-    dftd3-lib:
-      require: "%{{ toolchain_compiler }}"
-    libxc:
-      require: "%{{ toolchain_compiler }}"
-    berkeleygw:
-      require: "%{{ toolchain_compiler }}"
-    cgal:
-      require: "%{{ toolchain_compiler }}"
-    dftbplus:
-      require: "%{{ toolchain_compiler }}"
-    elpa:
-      require: "%{{ toolchain_compiler }}"
-    etsf-io:
-      require: "%{{ toolchain_compiler }}"
-    hdf5:
-      require: "%{{ toolchain_compiler }}"
-    nlopt:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-psolver:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-atlab:
-      require: "%{{ toolchain_compiler }}"
-    bigdft-futile:
-      require: "%{{ toolchain_compiler }}"
-    python:
-      require: "%{{ toolchain_compiler }}"
-    parmetis:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-mkl:
-      require: "%{{ toolchain_compiler }}"
-    intel-oneapi-tbb:
-      require: "%{{ toolchain_compiler }}"
-    intel-tbb:
-      require: "%{{ toolchain_compiler }}"
-    spglib:
-      require: "%{{ toolchain_compiler }}"
-    libvdwxc:
-      require: "%{{ toolchain_compiler }}"
-    netcdf-fortran:
-      require: "%{{ toolchain_compiler }}"
-    netcdf-c:
-      require: "%{{ toolchain_compiler }}"
-