diff --git a/toolchains/oneapi-2024-2-mpi/spack.yaml b/toolchains/oneapi-2024-2-mpi/spack.yaml
deleted file mode 100644
index 77f6843b7e8010d4776b9f91e3377ddc0d951f6b..0000000000000000000000000000000000000000
--- a/toolchains/oneapi-2024-2-mpi/spack.yaml
+++ /dev/null
@@ -1,98 +0,0 @@
-spack:
- definitions:
- - mpis:
- - intel-oneapi-mpi@2021.13.0
- - packages:
- - binutils@2.42+headers+ld
- #- autoconf@2.72
- #- libtool@2.4.7
- #- automake@1.16.5
- - cmake@3.29.6
- - ninja@1.12.0
- # 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@3.11.7
- # - cgal@5.6
- # - dftbplus@23.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- # - libpspio@0.3.0+fortran
- - packages_with_mpi:
- - intel-oneapi-mkl@2024.2.0+cluster threads=openmp ^intel-oneapi-tbb
- - parmetis@4.0.3+int64
- # - elpa@2023.11.001-patched
- # - libvdwxc@0.4.0+mpi~pfft
- # - berkeleygw@3.0.1+mpi~hdf5
- # - 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:
- - $packages
- - $mpis
- - matrix:
- - [$packages_with_mpi]
- - [$^mpis]
- view: true
- concretizer:
- unify: true
- reuse: false
- packages:
- all:
- require: "%##TOOLCHAIN_GCC##"
- intel-oneapi-runtime:
- require: "%##TOOLCHAIN_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##"
- libpspio:
- 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##"
diff --git a/toolchains/oneapi-2024-2-serial/spack.yaml b/toolchains/oneapi-2024-2-serial/spack.yaml
deleted file mode 100644
index 0c0de5ab5b2b2759512d6464866ebf5f7ec193f8..0000000000000000000000000000000000000000
--- a/toolchains/oneapi-2024-2-serial/spack.yaml
+++ /dev/null
@@ -1,85 +0,0 @@
-spack:
- specs:
- - binutils@2.42+headers+ld
- #- autoconf@2.72
- #- libtool@2.4.7
- #- automake@1.16.5
- - cmake@3.29.6
- - ninja@1.12.0
- - intel-oneapi-mkl@2024.2.0 threads=openmp ^intel-oneapi-tbb
- # 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
- # - libvdwxc@0.4.0~~mpi
- # - berkeleygw@3.0.1~~mpi~hdf5
- # - cgal@5.6
- # - python@3.11.7
- # - 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@0.3.0+fortran
- view: true
- concretizer:
- unify: true
- reuse: false
- packages:
- all:
- require: "%##TOOLCHAIN_GCC##"
- intel-oneapi-runtime:
- require: "%##TOOLCHAIN_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##"
- libpspio:
- require: "%##TOOLCHAIN_COMPILER##"
- nlopt:
- require: "%##TOOLCHAIN_COMPILER##"
- bigdft-psolver:
- require: "%##TOOLCHAIN_COMPILER##"
- bigdft-atlab:
- require: "%##TOOLCHAIN_COMPILER##"
- bigdft-futile:
- 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##"
-
diff --git a/toolchains/oneapi-2024-2-mpi/compiler_vars.sh b/toolchains/oneapi-2025_0_0-impi-2021_14_0/compiler_vars.sh
similarity index 75%
rename from toolchains/oneapi-2024-2-mpi/compiler_vars.sh
rename to toolchains/oneapi-2025_0_0-impi-2021_14_0/compiler_vars.sh
index 1ad79a9bacdedd02942692bd1c03f054a633db6e..9cbdbab40c61a55a55c9ff451ca23acd551ed588 100644
--- a/toolchains/oneapi-2024-2-mpi/compiler_vars.sh
+++ b/toolchains/oneapi-2025_0_0-impi-2021_14_0/compiler_vars.sh
@@ -1,7 +1,7 @@
-intel_version="2024.2.0"
+intel_version="2025.0.0"
toolchain_compiler_package="intel-oneapi-compilers@${intel_version}"
export TOOLCHAIN_COMPILER="oneapi@${intel_version}"
unset intel_version
-toolchain_gcc_package="gcc@14.1.0"
+toolchain_gcc_package="gcc@14.2.0"
export TOOLCHAIN_GCC=$toolchain_gcc_package
diff --git a/toolchains/oneapi-2025_0_0-impi-2021_14_0/spack.yaml.jinja b/toolchains/oneapi-2025_0_0-impi-2021_14_0/spack.yaml.jinja
new file mode 100644
index 0000000000000000000000000000000000000000..04ab9b5f53bb094a22e2f4c9f97fa1b9a9de0418
--- /dev/null
+++ b/toolchains/oneapi-2025_0_0-impi-2021_14_0/spack.yaml.jinja
@@ -0,0 +1,96 @@
+spack:
+ definitions:
+ - mpis:
+ - intel-oneapi-mpi@2021.14.0
+ - packages:
+ - binutils@2.43.1+headers+ld
+ - autoconf@2.72
+ - libtool@2.4.7
+ - automake@1.16.5
+ - cmake@3.30.5
+ - ninja@1.12.1
+ # octopus dependencies:
+ - libxc@7.0.0+kxc
+ - spglib@2.5.0
+ - gsl@2.8
+ - sparskit@develop
+ - nlopt@2.8.0
+ - libgd@2.3.3
+ - python@3.11.7
+ - cgal@6.0.1
+ - dftbplus@24.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
+ - libpspio@0.4.1+fortran
+ - packages_with_mpi:
+ - intel-oneapi-mkl@2025.0.0+cluster threads=openmp ^intel-oneapi-tbb
+ - parmetis@4.0.3+int64
+ - elpa@2024.03.001
+ - hdf5@1.14.5+mpi
+ - netcdf-fortran@4.6.1 ^netcdf-c+mpi
+ - bigdft-futile@1.9.5+shared+mpi
+ - bigdft-psolver@1.9.5+shared+mpi
+ - etsf-io@1.0.4
+ specs:
+ - $packages
+ - $mpis
+ - matrix:
+ - [$packages_with_mpi]
+ - [$^mpis]
+ view: true
+ concretizer:
+ unify: true
+ reuse: false
+ packages:
+ all:
+ require: "%{{ fallback_compiler }}"
+ intel-oneapi-runtime:
+ require: "%{{ toolchain_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 }}"
+ libpspio:
+ 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 }}"
diff --git a/toolchains/oneapi-2024-2-serial/compiler_vars.sh b/toolchains/oneapi-2025_0_0/compiler_vars.sh
similarity index 75%
rename from toolchains/oneapi-2024-2-serial/compiler_vars.sh
rename to toolchains/oneapi-2025_0_0/compiler_vars.sh
index 1ad79a9bacdedd02942692bd1c03f054a633db6e..9cbdbab40c61a55a55c9ff451ca23acd551ed588 100644
--- a/toolchains/oneapi-2024-2-serial/compiler_vars.sh
+++ b/toolchains/oneapi-2025_0_0/compiler_vars.sh
@@ -1,7 +1,7 @@
-intel_version="2024.2.0"
+intel_version="2025.0.0"
toolchain_compiler_package="intel-oneapi-compilers@${intel_version}"
export TOOLCHAIN_COMPILER="oneapi@${intel_version}"
unset intel_version
-toolchain_gcc_package="gcc@14.1.0"
+toolchain_gcc_package="gcc@14.2.0"
export TOOLCHAIN_GCC=$toolchain_gcc_package
diff --git a/toolchains/oneapi-2025_0_0/spack.yaml.jinja b/toolchains/oneapi-2025_0_0/spack.yaml.jinja
new file mode 100644
index 0000000000000000000000000000000000000000..37a9417e77bcb716876a1d6ee185a9e029618006
--- /dev/null
+++ b/toolchains/oneapi-2025_0_0/spack.yaml.jinja
@@ -0,0 +1,83 @@
+spack:
+ specs:
+ - binutils@2.43.1+headers+ld
+ - autoconf@2.72
+ - libtool@2.4.7
+ - automake@1.16.5
+ - cmake@3.30.5
+ - ninja@1.12.1
+ - intel-oneapi-mkl@2025.0.0 threads=openmp ^intel-oneapi-tbb
+ # octopus dependencies:
+ - libxc@7.0.0+kxc
+ - spglib@2.5.0
+ - gsl@2.8
+ - sparskit@develop
+ - nlopt@2.8.0
+ - libgd@2.3.3
+ - cgal@6.0.1
+ - python@3.11.7
+ - hdf5@1.14.5~mpi
+ - netcdf-fortran@4.6.1 ^netcdf-c~~mpi
+ - etsf-io@1.0.4
+ - bigdft-futile@1.9.5+shared~~mpi
+ - bigdft-psolver@1.9.5+shared~~mpi~scalapack
+ - dftbplus@24.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
+ - libpspio@0.4.1+fortran
+ view: true
+ concretizer:
+ unify: true
+ reuse: false
+ packages:
+ all:
+ require: "%{{ fallback_compiler }}"
+ intel-oneapi-runtime:
+ require: "%{{ toolchain_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 }}"
+ libpspio:
+ require: "%{{ toolchain_compiler }}"
+ nlopt:
+ require: "%{{ toolchain_compiler }}"
+ bigdft-psolver:
+ require: "%{{ toolchain_compiler }}"
+ bigdft-atlab:
+ require: "%{{ toolchain_compiler }}"
+ bigdft-futile:
+ 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 }}"
+