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Spack v1.0.0

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This commit is contained in:
svcusr-spack (Resp. Germann Elsa Sylvia)
2025-07-24 14:00:29 +02:00
parent a7d0c42d39
commit 0f71716d9b
29 changed files with 338 additions and 341 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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@@ -6,14 +6,6 @@ spack:
install_tree:
root: $spack/opt/spack/stable
definitions:
- compilers:
- gcc@7.5.0
- gcc@=12.3.0
- intel-oneapi-compilers@=2024.1.0
- intel-oneapi-compilers@=2022.1.0
- gcc@=13.2.0
- nvhpc@23.9
- cce@17.0.0
- gcc_7.5.0:
- fpart@1.6.0/di4akxx
- gcc_12.3_mpich:
@@ -22,7 +14,6 @@ spack:
- opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
mirrors:
@@ -35,26 +26,19 @@ spack:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
SLURM_MPI_TYPE: 'cray_shasta'
LD_LIBRARY_PATH: '/opt/cray/libfabric/1.22.0/lib64'
openmpi:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
OMPI_MCA_mtl_ofi_disable_hmem: 'true'
specs:
- matrix:
- [$compilers]
- ['%gcc@7.5.0']
- matrix:
- [$gcc_7.5.0]
- ['%gcc@7.5.0']
- matrix:
- [$gcc_12.3_mpich]
- ['%gcc@12.3']
- [^cray-mpich]
- matrix:
- [$gcc_13.2_openmpi]
- ['%gcc@13.2']
- [^openmpi]
view: false

92
env/sles15/x86_64/admin/testing/spack.yaml vendored
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@@ -1,6 +1,13 @@
spack:
concretizer:
unify: false
reuse:
from:
- type: local
- type: external
- type: buildcache
#targets:
# granularity: microarchitectures
config:
install_tree:
root: $spack/opt/spack/testing
@@ -10,8 +17,8 @@ spack:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/testing
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
# mirrors:
# local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
@@ -26,7 +33,84 @@ spack:
environment:
set:
SLURM_MPI_TYPE: pmix
OMPI_MCA_mtl_ofi_disable_hmem: 'true'
packages:
# 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
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing

2
env/sles15/x86_64/admin/unstable/spack.lock vendored
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58
env/sles15/x86_64/admin/unstable/spack.yaml vendored
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@@ -5,28 +5,30 @@ spack:
install_tree:
root: $spack/opt/spack/unstable
definitions:
- compilers:
- gcc@7.5.0
- gcc@9.5.0/ow3yhui
- gcc@=12.3
- intel-oneapi-compilers@=2024.1.0
- intel-oneapi-compilers@=2022.1.0
- gcc@=13.2.0 arch=linux-sles15-x86_64
- nvhpc@23.9
- cce@17.0.0
- gcc_7.5.0:
- fpart@1.6.0/di4akxx
- visit@3.3.3/fo37wwb
- 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
@@ -40,10 +42,20 @@ spack:
- 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@7.3.1/le35al7 #+cuda
- quantum-espresso@7.4.1/nxswsd7 #+cuda +mpi +mpigpu
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete:
@@ -58,47 +70,41 @@ spack:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
SLURM_MPI_TYPE: cray_shasta
LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64
openmpi:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
OMPI_MCA_mtl_ofi_disable_hmem: 'true'
SLURM_MPI_TYPE: pmix
specs:
- matrix:
- [$compilers]
- ['%gcc@7.5.0']
- matrix:
- [$gcc_7.5.0]
- ['%gcc@7.5.0']
- matrix:
- [$gcc_12.3]
- ['%gcc@12.3']
- matrix:
- [$gcc_13.2]
- ['%gcc@13.2']
- matrix:
- [$gcc_13.2_openmpi]
- ['%gcc@13.2']
- [^openmpi]
- matrix:
- [$gcc_12.3_mpich]
- ['%gcc@12.3']
- [^cray-mpich]
- matrix:
- [$gcc_14.2.0_mpich]
- [^mpich]
- matrix:
- [$gcc_9.5.0_openmpi]
- ['%gcc@9.5.0']
- [^openmpi]
- matrix:
- [$gcc_14.2.0_openmpi]
- [^openmpi]
- matrix:
- [$gcc_12.3_openmpi]
- ['%gcc@12.3']
- [^openmpi]
- matrix:
- [$intel_2021.6.0]
- ['%intel@2021.6.0']
- matrix:
- [$nvhpc_23.9_openmpi]
- ['%nvhpc@23.9']
- [^openmpi]
- valgrind@3.24.0/eicvdsq
view: false