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Update of library versions for Spack build

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- deepmdkit: 3.1.0 -> 3.1.2
- elpa: 2025.01.001 -> 2025.06.001
- libint: 2.9.0 -> 2.11.1
- py-torch: 2.7 -> 2.9.0
- sirius: 7.7.0 -> 7.9.0
This commit is contained in:
Matthias Krack 2025-12-26 11:09:00 +01:00
parent 803cd0e069
commit 6cdbf22566
3 changed files with 19 additions and 10 deletions
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19
tools/spack/cp2k_deps_psmp.yaml
View file

@ -54,8 +54,8 @@ spack:
- smm=blas
deepmdkit:
require:
- build_system=cmake
- +enable_pytorch
- build_system=cmake
dftd4:
require:
- build_system=cmake
@ -99,6 +99,10 @@ spack:
spla:
require:
- +fortran
tblite:
require:
- +openmp
- build_system=cmake
trexio:
require:
- +hdf5
@ -113,26 +117,29 @@ spack:
# - "openmpi@5.0.9"
# All
- "cosma@2.7.0"
- "deepmdkit@3.1.0"
- "deepmdkit@3.1.2"
- "dftd4@3.7.0"
- "dla-future@0.10.0"
- "dla-future-fortran@0.5.0"
- "elpa@2025.01.001"
- "elpa@2025.06.001"
- "fftw@3.3.10"
- "greenx@2.2"
- "hdf5@1.14.6"
- "lammps-user-pace@2023.11.25.fix2"
- "libint@2.9.0"
- "libint@2.11.1"
- "libsmeagol@1.2"
- "libvdwxc@0.4.0:"
- "libvori@220621"
- "libxc@7.0.0"
# - "libxsmm@1.17"
- "pexsi@2.0.0"
- "plumed@2.9.2"
- "py-torch@2.7"
- "sirius@7.7.0"
- "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:

9
tools/spack/cp2k_deps_ssmp.yaml
View file

@ -34,8 +34,8 @@ spack:
- smm=blas
deepmdkit:
require:
- build_system=cmake
- +enable_pytorch
- build_system=cmake
dftd4:
require:
- build_system=cmake
@ -70,18 +70,19 @@ spack:
- "dbcsr@2.9.1"
- "openblas@0.3.30"
# All
- "deepmdkit@3.1.0"
- "deepmdkit@3.1.2"
- "dftd4@3.7.0"
- "fftw@3.3.10"
- "greenx@2.2"
- "hdf5@1.14.6"
- "lammps-user-pace@2023.11.25.fix2"
- "libint@2.9.0"
- "libint@2.11.1"
- "libvori@220621"
- "libxc@7.0.0"
# - "libxsmm@1.17"
- "py-torch@2.6"
- "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:

1
tools/spack/cp2k_dev_repo/packages/deepmdkit/package.py
View file

@ -22,6 +22,7 @@ class Deepmdkit(CMakePackage):
maintainers("mkrack")
version("3.1.2", sha256="8042a4939c5c0eba4f1c8adc530a83343630c42f9e268dff372c03ae0ec3f1f2")
version("3.1.0", sha256="45f13df9ed011438d139a7f61416b8d7940f63c47fcde53180bfccd60c9d22ee")
version("3.0.2", sha256="b828d3a44730ea852505abbdb24ea5b556f2bf8b16de5a9c76018ed1ced7121b")