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Commit fa57dd05 authored by Martin Lang's avatar Martin Lang
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Merge branch 'develop-bookworm' into 'develop' 

changes for bookworm transition

Closes #117 and #94

See merge request !136
parents 09eb892d b7e5e9e3
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1 merge request!136changes for bookworm transition
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spack_overlay/etc/spack/modules.yaml.jinja
+ 1
− 1
View file @ fa57dd05
......@@ -36,7 +36,7 @@ modules:
set:
'MPSD_{name}_ROOT': '{prefix}'
suffixes:
'^cuda@11.4.4': 'cuda-11.4.4'
'^cuda': 'cuda-{^cuda.version}'
template: 'mpsd-update-ldflags.lua'
py-numpy:
suffixes:
......
spack_overlay/etc/spack/packages.yaml.jinja
+ 2
− 2
View file @ fa57dd05
......@@ -10,7 +10,7 @@ packages:
slurm:
buildable: False
externals:
- spec: "slurm@20-11-4-1+pmix"
- spec: "slurm@22-05-8-1+pmix"
prefix: /usr
knem:
buildable: False
......@@ -20,5 +20,5 @@ packages:
gdrcopy:
buildable: False
externals:
- spec: "gdrcopy@2.3"
- spec: "gdrcopy@2.4.1"
prefix: /usr
toolchains/gcc-11_5_0-openmpi-4_1_4/spack.yaml.jinja
+ 2
− 1
View file @ fa57dd05
......@@ -3,7 +3,7 @@ spack:
- compilers:
- "{{ toolchain_compiler }}"
- mpis:
- openmpi@4.1.4~cuda fabrics=ucx schedulers=slurm ^slurm@20-11-4-1+pmix^ucx@1.13.1+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
- 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
......@@ -25,6 +25,7 @@ spack:
- 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
......
toolchains/gcc-11_5_0/spack.yaml.jinja
+ 1
− 0
View file @ fa57dd05
......@@ -32,6 +32,7 @@ spack:
- 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:
- [$packages]
......
toolchains/gcc-12_3_0-openmpi-4_1_5/spack.yaml.jinja
+ 2
− 1
View file @ fa57dd05
......@@ -3,7 +3,7 @@ spack:
- compilers:
- "{{ toolchain_compiler }}"
- mpis:
- openmpi@4.1.5~cuda fabrics=ucx schedulers=slurm ^slurm@20-11-4-1+pmix^ucx@1.14.1+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
- openmpi@4.1.5~cuda fabrics=ucx schedulers=slurm ^slurm@22-05-8-1+pmix^ucx@1.14.1+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
- packages:
- binutils@2.40+headers+ld
- openblas@0.3.23
......@@ -25,6 +25,7 @@ spack:
- cgal@5.5.2
- dftbplus@22.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- libpspio@0.4.1+fortran
- perl-yaml@1.30
- packages_with_mpi:
- fftw@3.3.10+openmp+mpi+pfft_patches
- netlib-scalapack@2.2.0
......
toolchains/gcc-12_3_0/spack.yaml.jinja
+ 1
− 0
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......@@ -32,6 +32,7 @@ spack:
- dftbplus@22.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- libpspio@0.4.1+fortran
- valgrind@3.20.0~~mpi~boost
- perl-yaml@1.30
specs:
- matrix:
- [$packages]
......
toolchains/gcc-11_5_0-openmpi-4_1_4-cuda-11_4/compiler_vars.sh → toolchains/gcc-13_2_0-cuda-12_6_2/compiler_vars.sh
+ 1
− 1
View file @ fa57dd05
toolchain_compiler_package="gcc@11.5.0"
toolchain_compiler_package="gcc@13.2.0"
export TOOLCHAIN_COMPILER=$toolchain_compiler_package
toolchains/gcc-13_2_0-cuda-12_6_2/spack.yaml.jinja 0 → 100644
+ 46
− 0
View file @ fa57dd05
spack:
definitions:
- compilers:
- "{{ toolchain_compiler }}"
- packages:
- binutils@2.40+headers+ld
- fftw@3.3.10+openmp~mpi+pfft_patches
- openblas@0.3.24
# autotools 20210128 not in spack; manually
- autoconf@2.72
- libtool@2.4.7
- automake@1.16.5
- cmake@3.27.9
- ninja@1.11.1
# octopus dependencies:
- cuda@12.6.2
- libxc@6.2.2+kxc
- spglib@2.1.0
- gsl@2.7.1
- sparskit@develop
- nlopt@2.7.1
- libgd@2.3.3
- libvdwxc@0.4.0~~mpi
- nfft@3.5.3
- berkeleygw@3.1.0~~mpi
- python@3.11.7 # python 3.12 not yet supported by cython
- cgal@5.6
- hdf5@1.14.3~mpi
- netcdf-fortran@4.6.1 ^netcdf-c~~mpi
- etsf-io@1.0.4
- bigdft-futile@1.9.3+shared~~mpi
- bigdft-psolver@1.9.3+shared~~mpi~scalapack
- dftbplus@23.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- libpspio@0.4.1+fortran
- valgrind@3.20.0~~mpi~boost
specs:
- matrix:
- [$packages]
- [$%compilers]
view: true
concretizer:
unify: true
reuse: false
packages:
all:
require: "%{{ toolchain_compiler }}"
toolchains/gcc-13_2_0-openmpi-4_1_6-cuda-12_6_2/compiler_vars.sh 0 → 100644
+ 2
− 0
View file @ fa57dd05
toolchain_compiler_package="gcc@13.2.0"
export TOOLCHAIN_COMPILER=$toolchain_compiler_package
toolchains/gcc-11_5_0-openmpi-4_1_4-cuda-11_4/spack.yaml.jinja → toolchains/gcc-13_2_0-openmpi-4_1_6-cuda-12_6_2/spack.yaml.jinja
+ 63
− 0
View file @ fa57dd05
......@@ -3,44 +3,45 @@ spack:
- compilers:
- "{{ toolchain_compiler }}"
- mpis:
- openmpi@4.1.4+cuda cuda_arch=70 fabrics=ucx schedulers=slurm ^slurm@20-11-4-1+pmix^ucx@1.13.1+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
^cuda@11.4+allow-unsupported-compilers
- 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@2.38+headers+ld
- openblas@0.3.20
- binutils@2.40+headers+ld
- openblas@0.3.24
# autotools 20210128 not in spack; manually
- autoconf@2.71
- autoconf@2.72
- libtool@2.4.7
- automake@1.16.5
- cmake@3.26.6
- cmake@3.27.9
- ninja@1.11.1
# octopus dependencies:
- libxc@5.2.3+kxc
- cuda@12.6.2
- libxc@6.2.2+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
- 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
- perl-yaml@1.30
- packages_with_mpi:
- fftw@3.3.10+openmp+mpi+pfft_patches
- netlib-scalapack@2.1.0
- netlib-scalapack@2.2.0
# octopus dependencies:
- elpa@2021.11.001+openmp+cuda cuda_arch=70 ^cuda@11.4+allow-unsupported-compilers
- elpa@2021.11.001~openmp+cuda cuda_arch=70 ^cuda@11.4+allow-unsupported-compilers
- 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@3.0.1+mpi
- berkeleygw@3.1.0+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~cuda # octopus does not use cuda variant
- 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:
......@@ -60,4 +61,3 @@ spack:
packages:
all:
require: "%{{ toolchain_compiler }}"
toolchains/gcc-13_2_0-openmpi-4_1_6/spack.yaml.jinja
+ 2
− 1
View file @ fa57dd05
......@@ -3,7 +3,7 @@ spack:
- compilers:
- "{{ toolchain_compiler }}"
- mpis:
- openmpi@4.1.6~cuda fabrics=ucx schedulers=slurm ^slurm@20-11-4-1+pmix^ucx@1.15.0+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
- openmpi@4.1.6~cuda 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
......@@ -25,6 +25,7 @@ spack:
- cgal@5.6
- dftbplus@23.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- libpspio@0.4.1+fortran
- perl-yaml@1.30
- packages_with_mpi:
- fftw@3.3.10+openmp+mpi+pfft_patches
- netlib-scalapack@2.2.0
......
toolchains/gcc-13_2_0/spack.yaml.jinja
+ 1
− 0
View file @ fa57dd05
......@@ -32,6 +32,7 @@ spack:
- dftbplus@23.1~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:
- [$packages]
......
toolchains/gcc-14_2-openmpi-5_0_5/spack.yaml.jinja
+ 2
− 1
View file @ fa57dd05
......@@ -3,7 +3,7 @@ spack:
- compilers:
- "{{ toolchain_compiler }}"
- mpis:
- openmpi@5.0.5~cuda fabrics=ucx schedulers=slurm ^slurm@20-11-4-1+pmix^ucx@1.17.0+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
- openmpi@5.0.5~cuda fabrics=ucx schedulers=slurm ^slurm@22-05-8-1+pmix^ucx@1.17.0+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
- packages:
- binutils@2.43.1+headers+ld
- openblas@0.3.28
......@@ -25,6 +25,7 @@ spack:
- cgal@6.0.1
- dftbplus@24.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- libpspio@0.4.1+fortran
- perl-yaml@1.30
- packages_with_mpi:
- fftw@3.3.10+openmp+mpi+pfft_patches
- netlib-scalapack@2.2.0
......
toolchains/gcc-14_2/spack.yaml.jinja
+ 1
− 0
View file @ fa57dd05
......@@ -32,6 +32,7 @@ spack:
- dftbplus@24.1~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- libpspio@0.4.1+fortran
- valgrind@3.23.0~~mpi~boost
- perl-yaml@1.30
specs:
- matrix:
- [$packages]
......
toolchains/global/global_packages.list
+ 16
− 16
View file @ fa57dd05
octopus@14.1%gcc@11.5.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt \
^parmetis@4.0.3 \
^cgal@5.0.3 \
octopus@14.1%gcc@13.2.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt \
^parmetis@4.0.3+int64 \
^cgal@5.6 \
^pfft@1.0.8-alpha \
^nlopt@2.7.0 \
^openmpi@4.1.4~cuda fabrics=ucx schedulers=slurm \
^ucx@1.13.1+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
^netlib-scalapack@2.1.0 \
^nlopt@2.7.1 \
^openmpi@4.1.6~cuda fabrics=ucx schedulers=slurm \
^ucx@1.15.0+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
^netlib-scalapack@2.2.0 \
^fftw@3.3.10+openmp \
^hdf5@1.12.2+fortran
^hdf5@1.14.3+fortran
octopus@15.0%gcc@11.5.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt build_system=autotools \
^parmetis@4.0.3 \
^cgal@5.0.3 \
octopus@15.1%gcc@13.2.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt build_system=autotools \
^parmetis@4.0.3+int64 \
^cgal@5.6 \
^pfft@1.0.8-alpha \
^nlopt@2.7.0 \
^openmpi@4.1.4~cuda fabrics=ucx schedulers=slurm \
^ucx@1.13.1+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
^netlib-scalapack@2.1.0 \
^nlopt@2.7.1 \
^openmpi@4.1.6~cuda fabrics=ucx schedulers=slurm \
^ucx@1.15.0+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
^netlib-scalapack@2.2.0 \
^fftw@3.3.10+openmp \
^hdf5@1.12.2+fortran
^hdf5@1.14.3+fortran
toolchains/global_cuda/global_packages.list
+ 14
− 14
View file @ fa57dd05
octopus@14.1%gcc@11.5.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt cuda_arch=70 \
^openmpi@4.1.4+cuda cuda_arch=70 fabrics=ucx schedulers=slurm \
^ucx@1.13.1+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
^cuda@11.4+allow-unsupported-compilers \
octopus@14.1%gcc@13.2.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt cuda_arch=61,70,75 \
^openmpi@4.1.6+cuda cuda_arch=61,70,75 fabrics=ucx schedulers=slurm \
^ucx@1.15.0+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
^cuda@12.6.2 \
^fftw@3.3.10+openmp+pfft_patches \
^hdf5@1.12.2+fortran \
^netlib-scalapack@2.1.0 \
^parmetis@4.0.3 \
^hdf5@1.14.3+mpi \
^netlib-scalapack@2.2.0 \
^parmetis@4.0.3+int64 \
^pfft@1.0.8-alpha
octopus@15.0%gcc@11.5.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt cuda_arch=70 build_system=autotools \
^openmpi@4.1.4+cuda cuda_arch=70 fabrics=ucx schedulers=slurm \
^ucx@1.13.1+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
^cuda@11.4+allow-unsupported-compilers \
octopus@15.1%gcc@13.2.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml~elpa+nlopt cuda_arch=61,70,75 build_system=autotools \
^openmpi@4.1.6+cuda cuda_arch=61,70,75 fabrics=ucx schedulers=slurm \
^ucx@1.15.0+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem \
^cuda@12.6.2 \
^fftw@3.3.10+openmp+pfft_patches \
^hdf5@1.12.2+fortran \
^netlib-scalapack@2.1.0 \
^parmetis@4.0.3 \
^hdf5@1.14.3+fortran \
^netlib-scalapack@2.2.0 \
^parmetis@4.0.3+int64 \
^pfft@1.0.8-alpha
toolchains/global_generic/global_packages.list
+ 1
− 1
View file @ fa57dd05
# Required in the Octopus CI for the octopus testsuite (generates a yaml file that is uploaded to the testsuite app)
perl-yaml@1.30
# perl-yaml@1.30
toolchains/intel-2021_10_0-impi-2021_10_0/spack.yaml.jinja
+ 1
− 0
View file @ fa57dd05
......@@ -19,6 +19,7 @@ spack:
- python@3.11.7
- 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
- elpa@2023.11.001-patched+openmp
......
toolchains/intel-2021_10_0/spack.yaml.jinja
+ 1
− 0
View file @ fa57dd05
......@@ -22,6 +22,7 @@ spack:
- 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
view: true
concretizer:
unify: true
......
toolchains/intel-2021_6_0-impi-2021_6_0/spack.yaml.jinja
+ 1
− 0
View file @ fa57dd05
......@@ -19,6 +19,7 @@ spack:
- 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
......
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