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Update Spack config file

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- Define preferred Spack build_system and CMake BUILD_TYPE
- Double-quote all specs even if this is only needed for a few entries
- Add build tools to specs to ensure that these are built by Spack in case the minimum version requirement is not fulfilled
This commit is contained in:
Matthias Krack 2026-01-20 09:48:58 +01:00
parent e12c633724
commit ee3ed4defb
2 changed files with 62 additions and 88 deletions
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93
tools/spack/cp2k_deps_psmp.yaml
View file

@ -25,12 +25,10 @@ spack:
- "+openmp"
- "+pic"
- "~rocm"
- "build_system=cmake"
- "build_type=Release"
# Build tools
cmake:
require:
- "cmake@3.24:"
mpi:
require:
- mpich
@ -39,10 +37,6 @@ spack:
require:
- "~xpmem"
ninja:
require:
- "ninja@1.10:"
openmpi:
require:
- "+internal-hwloc"
@ -91,11 +85,6 @@ spack:
deepmdkit:
require:
- "+pytorch"
- "build_system=cmake"
dftd4:
require:
- "build_system=cmake"
dla-future:
require:
@ -121,7 +110,6 @@ spack:
libxc:
require:
- "+kxc"
- "build_system=cmake"
openpmd-api:
require:
@ -151,50 +139,49 @@ spack:
require:
- "+fortran"
tblite:
require:
- "build_system=cmake"
trexio:
require:
- "+hdf5"
- "build_system=cmake"
specs:
- adios2@2.10.2
- cosma@2.7.0
- dbcsr@2.9.1
- deepmdkit@3.1.2
- dftd4@3.7.0
- dla-future@0.10.0
- dla-future-fortran@0.5.0
- elpa@2025.06.001
- fftw@3.3.10
- greenx@2.2
- hdf5@1.14.6
- lammps-user-pace@2025.12.4
- libfabric@1.22.0
- libint@2.11.1
- libsmeagol@1.2
- libvdwxc@0.4.0
- libvori@220621
- libxc@7.0.0
- libxsmm@1.17-cp2k
- mimic-mcl@3.0.0
- mpich@4.3.2
- netlib-scalapack@2.2.2
- openblas@0.3.30
# - openmpi@5.0.8
- openpmd-api@0.16.1
- pexsi@2.0.0
- plumed@2.9.2
- py-torch@2.9.0
- sirius@7.9.0
- spfft@1.1.1
- spglib@2.5.0
- spla@1.6.1
# - tblite@0.5.0 CMake build error for mctc-lib: target OpenMP::OpenMP_Fortran not found
- trexio@2.5.0
- "adios2@2.10.2"
- "cmake@3.24:"
- "cosma@2.7.0"
- "dbcsr@2.9.1"
- "deepmdkit@3.1.2"
- "dftd4@3.7.0"
- "dla-future@0.10.0"
- "dla-future-fortran@0.5.0"
- "elpa@2025.06.001"
- "fftw@3.3.10"
- "gcc@9:"
- "gmake@4.3:"
- "greenx@2.2"
- "hdf5@1.14.6"
- "libfabric@1.22.0"
- "libint@2.11.1"
- "libsmeagol@1.2"
- "libvdwxc@0.4.0"
- "libvori@220621"
- "libxc@7.0.0"
- "libxsmm@1.17-cp2k"
- "mimic-mcl@3.0.0"
- "mpich@4.3.2"
- "netlib-scalapack@2.2.2"
- "ninja@1.10:"
- "openblas@0.3.30"
# - "openmpi@5.0.8"
- "openpmd-api@0.16.1"
- "pace@2025.12.4"
- "pexsi@2.0.0"
- "plumed@2.9.2"
- "py-torch@2.9.0"
- "sirius@7.9.0"
- "spfft@1.1.1"
- "spglib@2.5.0"
- "spla@1.6.1"
# - "tblite@0.5.0 CMake build error for mctc-lib: target OpenMP::OpenMP_Fortran not found"
- "trexio@2.5.0"
view:
default:

57
tools/spack/cp2k_deps_ssmp.yaml
View file

@ -25,15 +25,8 @@ spack:
- "+openmp"
- "+pic"
- "~rocm"
# Build tools
cmake:
require:
- "cmake@3.24:"
ninja:
require:
- "ninja@1.10:"
- "build_system=cmake"
- "build_type=Release"
# ScaLAPACK, LAPACK, BLAS
blas:
@ -63,11 +56,7 @@ spack:
deepmdkit:
require:
- "+pytorch"
- "build_system=cmake"
dftd4:
require:
- "build_system=cmake"
fftw:
require:
- "+openmp"
@ -84,7 +73,6 @@ spack:
libxc:
require:
- "+kxc"
- "build_system=cmake"
py-torch:
require:
@ -95,32 +83,31 @@ spack:
- "~rocm"
- "~valgrind"
tblite:
require:
- "build_system=cmake"
trexio:
require:
- "+hdf5"
- "build_system=cmake"
specs:
- dbcsr@2.9.1
- deepmdkit@3.1.2
- dftd4@3.7.0
- fftw@3.3.10
- greenx@2.2
- hdf5@1.14.6
- lammps-user-pace@2025.12.4
- libint@2.11.1
- libvori@220621
- libxc@7.0.0
- libxsmm@1.17-cp2k
- openblas@0.3.30
- py-torch@2.9.0
- spglib@2.5.0
# - tblite@0.5.0 CMake build error for mctc-lib: target OpenMP::OpenMP_Fortran not found
- trexio@2.5.0
- "cmake@3.24:"
- "dbcsr@2.9.1"
- "deepmdkit@3.1.2"
- "dftd4@3.7.0"
- "fftw@3.3.10"
- "gcc@9:"
- "gmake@4.3:"
- "greenx@2.2"
- "hdf5@1.14.6"
- "libint@2.11.1"
- "libvori@220621"
- "libxc@7.0.0"
- "libxsmm@1.17-cp2k"
- "ninja@1.10:"
- "openblas@0.3.30"
- "pace@2025.12.4"
- "py-torch@2.9.0"
- "spglib@2.5.0"
# - "tblite@0.5.0" CMake build error for mctc-lib: target OpenMP::OpenMP_Fortran not found
- "trexio@2.5.0"
view:
default: