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FIX: clean-up x86_64 admin envs

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svcusr-spack (Resp. Germann Elsa Sylvia)
2025-08-19 14:42:26 +02:00
parent e3223c7e05
commit 6213d0a9d6
5 changed files with 51 additions and 182 deletions
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2
env/sles15/x86_64/admin/stable/spack.lock vendored
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18
env/sles15/x86_64/admin/stable/spack.yaml vendored
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@@ -5,13 +5,6 @@ spack:
config: config:
install_tree: install_tree:
root: $spack/opt/spack/stable root: $spack/opt/spack/stable
definitions:
- gcc_7.5.0:
- fpart@1.6.0/di4akxx
- gcc_12.3_mpich:
- relion@4.0.1/ve5sish #+cuda
- gcc_13.2_openmpi:
- opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
include: include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete: include_concrete:
@@ -33,12 +26,7 @@ spack:
set: set:
SLURM_MPI_TYPE: 'pmix' SLURM_MPI_TYPE: 'pmix'
specs: specs:
- matrix: - fpart@1.6.0/di4akxx
- [$gcc_7.5.0] - opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
- matrix: - relion@4.0.1/ve5sish #+cuda
- [$gcc_12.3_mpich]
- [^cray-mpich]
- matrix:
- [$gcc_13.2_openmpi]
- [^openmpi]
view: false view: false

88
env/sles15/x86_64/admin/testing/spack.yaml vendored
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@@ -6,6 +6,7 @@ spack:
- type: local - type: local
- type: external - type: external
- type: buildcache - type: buildcache
#E.G: to be uncommented if using nvhpc
#targets: #targets:
# granularity: microarchitectures # granularity: microarchitectures
config: config:
@@ -17,8 +18,8 @@ spack:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete: include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/testing - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/testing
# mirrors: mirrors:
# local_psi: file:///afs/psi.ch/software/spack/testing local_psi: file:///afs/psi.ch/software/spack/testing
modules: modules:
default: default:
roots: roots:
@@ -27,90 +28,11 @@ spack:
cray-mpich: cray-mpich:
environment: environment:
set: set:
SLURM_MPI_TYPE: pmix SLURM_MPI_TYPE: cray_shasta
LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64 LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64
openmpi: openmpi:
environment: environment:
set: set:
SLURM_MPI_TYPE: pmix SLURM_MPI_TYPE: pmix
packages: specs: []
# nvhpc:
# externals:
# - spec: nvhpc@25.3~blas~lapack~mpi
# prefix: /afs/psi.ch/sys/spack/develop/opt/spack/testing/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh/linux-x86_64_v3/nvhpc-25.3-mm5vxcjzro4g6lmkxfd6j6qdzyxa2kyn/Linux_x86_64/25.3/compilers
# extra_attributes:
# compilers:
# c: /afs/psi.ch/sys/spack/develop/opt/spack/testing/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh/linux-x86_64_v3/nvhpc-25.3-mm5vxcjzro4g6lmkxfd6j6qdzyxa2kyn/Linux_x86_64/25.3/compilers/bin/nvc
# cxx: /afs/psi.ch/sys/spack/develop/opt/spack/testing/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh/linux-x86_64_v3/nvhpc-25.3-mm5vxcjzro4g6lmkxfd6j6qdzyxa2kyn/Linux_x86_64/25.3/compilers/bin/nvc++
# fortran: /afs/psi.ch/sys/spack/develop/opt/spack/testing/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh/linux-x86_64_v3/nvhpc-25.3-mm5vxcjzro4g6lmkxfd6j6qdzyxa2kyn/Linux_x86_64/25.3/compilers/bin/nvfortran
# c:
# prefer:
# - nvhpc@25.3
# cxx:
# prefer:
# - nvhpc@25.3
# fortran:
# prefer:
# - nvhpc@25.3
gcc:
externals:
- spec: gcc@14.2.0 languages='c,c++,fortran'
prefix: /afs/psi.ch/sys/spack/develop/opt/spack/testing/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh/linux-x86_64/gcc-14.2.0-mjf4kdp65lctjxkbtvcf2qbhc5z3lsyd
extra_attributes:
compilers:
c: /afs/psi.ch/sys/spack/develop/opt/spack/testing/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh/linux-x86_64/gcc-14.2.0-mjf4kdp65lctjxkbtvcf2qbhc5z3lsyd/bin/gcc
cxx: /afs/psi.ch/sys/spack/develop/opt/spack/testing/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh/linux-x86_64/gcc-14.2.0-mjf4kdp65lctjxkbtvcf2qbhc5z3lsyd/bin/g++
fortran: /afs/psi.ch/sys/spack/develop/opt/spack/testing/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh/linux-x86_64/gcc-14.2.0-mjf4kdp65lctjxkbtvcf2qbhc5z3lsyd/bin/gfortran
- spec: gcc@7.5.0 languages='c,c++,fortran'
prefix: /usr
extra_attributes:
compilers:
c: /usr/bin/gcc
cxx: /usr/bin/g++
fortran: /usr/bin/gfortran
# - spec: gcc@12.3 languages='c,c++,fortran'
# prefix: /usr
# extra_attributes:
# compilers:
# c: /usr/bin/gcc-12
# cxx: /usr/bin/g++-12
# fortran: /usr/bin/gfortran-12
# - spec: gcc@=13.2.0 languages='c,c++,fortran'
# prefix: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/gcc-13.2.0-2k3w3v2u5u6bfnoxl5rgnnna4on3lku7
# extra_attributes:
# compilers:
# c: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/gcc-13.2.0-2k3w3v2u5u6bfnoxl5rgnnna4on3lku7/bin/gcc
# cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/gcc-13.2.0-2k3w3v2u5u6bfnoxl5rgnnna4on3lku7/bin/g++
# fortran: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/gcc-13.2.0-2k3w3v2u5u6bfnoxl5rgnnna4on3lku7/bin/gfortran
'hdf5:':
buildable: true
libfuse:
externals:
- spec: libfuse@2.9.7
prefix: /usr
librsvg:
buildable: false
externals:
- spec: librsvg@2.2.0
prefix: /usr
'cce:':
buildable: true
'nvhpc:':
buildable: true
'intel-oneapi-compilers:':
buildable: true
'intel-oneapi-compilers-classic:':
buildable: true
'intel-oneapi-mpi:':
buildable: true
'fftw:':
buildable: true
specs:
- valgrind +mpi %gcc@12.3
#- castep@25.12 %gcc@12.3 fflags=-fallow-argument-mismatch
#- cp2k@2025.1 fflags=-fallow-argument-mismatch +cosma+plumed+sirius+cuda cuda_arch=80 %gcc@12.3 ^sirius +scalapack ^cosma +gpu_direct
#- gcc@13.2.0
#- opal-x@master +cuda+fft+mpi+solvers+tests cuda_arch=80 %gcc@13.2.0 ^openmpi ^hdf5@1.14.3 ^hwloc@2.11.1 %gcc@7.5.0
view: false view: false
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing

2
env/sles15/x86_64/admin/unstable/spack.lock vendored
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123
env/sles15/x86_64/admin/unstable/spack.yaml vendored
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@@ -4,58 +4,6 @@ spack:
config: config:
install_tree: install_tree:
root: $spack/opt/spack/unstable root: $spack/opt/spack/unstable
definitions:
- gcc_7.5.0:
- fpart@1.6.0/di4akxx
- castep@25.12/chorual
- gcc_12.3:
- fastqc@0.12.1/eyuqqvf
- ffbidx@main/lfacuhw
- star@2.7.11a/gdgr2ea
- sratoolkit@3.1.1/7oqp6a3
- py-pymol@3.1.0/5qcfphh
- valgrind@3.24.0/eicvdsq
- gcc_13.2:
- dmtcp@3.0.0/e76t6c5
- gams@49.1/vztjqs4
- ghostscript@10.04.0/27dgytn
- ghostscript@10.04.0/sqkkzjs
- nvhpc@25.3/wcwfa56
- libgd@2.3.3/jdywifq
- geant4@11.2.1/nkib2pg
- root@6.34.06/2wo4ykf
- boost@1.82.0/cawp3cu
- arpack-ng@3.9.1/aapiazg
- gcc_13.2_openmpi:
- opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
- opal-x@master/cbgsfxb #+cuda cuda_arch=80
- gcc_12.3_mpich:
- cp2k@2024.1/2jesise #~cuda
- cp2k@2024.1/zqm5fme #+cuda
- relion@4.0.1/ve5sish
- quantum-espresso@7.3.1/n6mulig #~cuda
- opal@2024.1.0/mhg3mdx
- py-alphafold@2.3.2/xkw7tfm #+cuda
- sundials@7.0.0/xxysszi #sundials@7.0.0+ARKODE+CVODE+CVODES+IDA+IDAS+KINSOL+cuda+examples+examples-install~f2003~fcmix~ginkgo~hypre~int64~ipo~klu~kokkos~kokkos-kernels~lapack~magma~monitoring+mpi+openmp~petsc~profiling~pthread~raja~rocm+shared+static~superlu-dist~superlu-mt~sycl~trilinos build_system=cmake build_type=Release cstd=99 cuda_arch=80 cxxstd=14 generator=make logging-level=2 precision=double
- gcc_9.5.0_openmpi:
- q-e-sirius@develop-ristretto/bb4v7wz
- gcc_12.3_openmpi:
- gromacs@2024.1/3n7qspb #+cuda
- hdf5@1.14.3/wqcdnm7 #+mpi ^openmpi@5.0.3%gcc@12.3
- quantum-espresso@7.4.1/qasxcxt
- quantum-espresso@7.4.0/m7bevi7
- gcc_14.2.0_openmpi:
- osu-micro-benchmarks@7.5/tlphstf
- visit@3.4.1/h3a6tat
- gromacs@2025.2/whcqszb
- gromacs@2025.2/vbj4i76
- gcc_14.2.0_mpich:
- osu-micro-benchmarks@7.5/exsxjam
- osu-micro-benchmarks@7.5/miy6mrp
- intel_2021.6.0:
- hdf5@1.14.3/yrxkczx
- nvhpc_23.9_openmpi:
- quantum-espresso@7.4.1/nxswsd7 #+cuda +mpi +mpigpu
include: include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete: include_concrete:
@@ -77,34 +25,45 @@ spack:
set: set:
SLURM_MPI_TYPE: pmix SLURM_MPI_TYPE: pmix
specs: specs:
- matrix: - fpart@1.6.0/di4akxx
- [$gcc_7.5.0] - castep@25.12/chorual
- matrix: - fastqc@0.12.1/eyuqqvf
- [$gcc_12.3] - ffbidx@main/lfacuhw
- matrix: - star@2.7.11a/gdgr2ea
- [$gcc_13.2] - sratoolkit@3.1.1/7oqp6a3
- matrix: - py-pymol@3.1.0/5qcfphh
- [$gcc_13.2_openmpi] - valgrind@3.24.0/eicvdsq
- [^openmpi] - dmtcp@3.0.0/e76t6c5
- matrix: - gams@49.1/vztjqs4
- [$gcc_12.3_mpich] - ghostscript@10.04.0/27dgytn
- [^cray-mpich] - ghostscript@10.04.0/sqkkzjs
- matrix: - nvhpc@25.3/wcwfa56
- [$gcc_14.2.0_mpich] - libgd@2.3.3/jdywifq
- [^mpich] - geant4@11.2.1/nkib2pg
- matrix: - root@6.34.06/2wo4ykf
- [$gcc_9.5.0_openmpi] - boost@1.82.0/cawp3cu
- [^openmpi] - arpack-ng@3.9.1/aapiazg
- matrix: - opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
- [$gcc_14.2.0_openmpi] - opal-x@master/cbgsfxb #+cuda cuda_arch=80
- [^openmpi] - cp2k@2024.1/2jesise #~cuda
- matrix: - cp2k@2024.1/zqm5fme #+cuda
- [$gcc_12.3_openmpi] - relion@4.0.1/ve5sish
- [^openmpi] - quantum-espresso@7.3.1/n6mulig #~cuda
- matrix: - opal@2024.1.0/mhg3mdx
- [$intel_2021.6.0] - py-alphafold@2.3.2/xkw7tfm #+cuda
- matrix: - sundials@7.0.0/xxysszi #+cuda+mpi+openmp cuda_arch=80
- [$nvhpc_23.9_openmpi] - q-e-sirius@develop-ristretto/bb4v7wz
- [^openmpi] - gromacs@2024.1/3n7qspb #+cuda
- valgrind@3.24.0/eicvdsq - hdf5@1.14.3/wqcdnm7 #+mpi ^openmpi@5.0.3%gcc@12.3
- quantum-espresso@7.4.1/qasxcxt
- quantum-espresso@7.4.0/m7bevi7
- osu-micro-benchmarks@7.5/tlphstf
- visit@3.4.1/h3a6tat
- gromacs@2025.2/whcqszb
- gromacs@2025.2/vbj4i76
- osu-micro-benchmarks@7.5/exsxjam
- osu-micro-benchmarks@7.5/miy6mrp
- hdf5@1.14.3/yrxkczx
- quantum-espresso@7.4.1/nxswsd7 #+cuda +mpi +mpigpu
- valgrind@3.24.0/eicvdsq
view: false view: false