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Commit af1190a1 authored by Martin Lang's avatar Martin Lang
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Switch to jinja templating and update package versions

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1 merge request!105Add oneapi toolchains
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toolchains/oneapi-2024-2-mpi/spack.yaml deleted 100644 → 0
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View file @ 99d70ab2
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##"
toolchains/oneapi-2024-2-serial/spack.yaml deleted 100644 → 0
+ 0
− 85
View file @ 99d70ab2
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##"
toolchains/oneapi-2024-2-mpi/compiler_vars.sh → toolchains/oneapi-2025_0_0-impi-2021_14_0/compiler_vars.sh
+ 2
− 2
View file @ af1190a1
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
toolchains/oneapi-2025_0_0-impi-2021_14_0/spack.yaml.jinja 0 → 100644
+ 96
− 0
View file @ af1190a1
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]
- [$^mpis]
view: true
concretizer:
unify: true
reuse: false
packages:
all:
require: "%{{ fallback_compiler }}"
intel-oneapi-runtime:
require: "%{{ toolchain_compiler }}"
boost:
require: "%{{ toolchain_compiler }}"
gsl:
require: "%{{ toolchain_compiler }}"
sparskit:
require: "%{{ toolchain_compiler }}"
intel-oneapi-mpi:
require: "%{{ toolchain_compiler }}"
dftd3-lib:
require: "%{{ toolchain_compiler }}"
libxc:
require: "%{{ toolchain_compiler }}"
berkeleygw:
require: "%{{ toolchain_compiler }}"
cgal:
require: "%{{ toolchain_compiler }}"
dftbplus:
require: "%{{ toolchain_compiler }}"
elpa:
require: "%{{ toolchain_compiler }}"
etsf-io:
require: "%{{ toolchain_compiler }}"
hdf5:
require: "%{{ toolchain_compiler }}"
libpspio:
require: "%{{ toolchain_compiler }}"
nlopt:
require: "%{{ toolchain_compiler }}"
bigdft-psolver:
require: "%{{ toolchain_compiler }}"
bigdft-atlab:
require: "%{{ toolchain_compiler }}"
bigdft-futile:
require: "%{{ toolchain_compiler }}"
metis:
require: "%{{ toolchain_compiler }}"
parmetis:
require: "%{{ toolchain_compiler }}"
intel-oneapi-mkl:
require: "%{{ toolchain_compiler }}"
intel-oneapi-tbb:
require: "%{{ toolchain_compiler }}"
intel-tbb:
require: "%{{ toolchain_compiler }}"
libvdwxc:
require: "%{{ toolchain_compiler }}"
netcdf-fortran:
require: "%{{ toolchain_compiler }}"
netcdf-c:
require: "%{{ toolchain_compiler }}"
toolchains/oneapi-2024-2-serial/compiler_vars.sh → toolchains/oneapi-2025_0_0/compiler_vars.sh
+ 2
− 2
View file @ af1190a1
intel_version="2024.2.0"
intel_version="2025.0.0"
toolchain_compiler_package="intel-oneapi-compilers@${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
toolchains/oneapi-2025_0_0/spack.yaml.jinja 0 → 100644
+ 83
− 0
View file @ af1190a1
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 }}"
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