diff --git a/toolchains/intel-2021_10_0-impi-2021_10_0/spack.yaml.jinja b/toolchains/intel-2021_10_0-impi-2021_10_0/spack.yaml.jinja index 27f48649cd5a45810cb8eea7b3a0fcb298a987b8..23c28f140a77e0a22aade139f3fbee4d543c6991 100644 --- a/toolchains/intel-2021_10_0-impi-2021_10_0/spack.yaml.jinja +++ b/toolchains/intel-2021_10_0-impi-2021_10_0/spack.yaml.jinja @@ -1,13 +1,13 @@ 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 }}" diff --git a/toolchains/intel-2021_10_0/spack.yaml.jinja b/toolchains/intel-2021_10_0/spack.yaml.jinja index 0c555328af0beaa613249be412621bb8748b6c62..923a219aad1483ea831b3e6b2eeb1b5cdc36f780 100644 --- a/toolchains/intel-2021_10_0/spack.yaml.jinja +++ b/toolchains/intel-2021_10_0/spack.yaml.jinja @@ -1,12 +1,12 @@ 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: