From 6cdbf225664d94fa405f1d46b806bd38e5c858c7 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Fri, 26 Dec 2025 11:09:00 +0100 Subject: [PATCH] Update of library versions for Spack build - 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 --- tools/spack/cp2k_deps_psmp.yaml | 19 +++++++++++++------ tools/spack/cp2k_deps_ssmp.yaml | 9 +++++---- .../packages/deepmdkit/package.py | 1 + 3 files changed, 19 insertions(+), 10 deletions(-) diff --git a/tools/spack/cp2k_deps_psmp.yaml b/tools/spack/cp2k_deps_psmp.yaml index 3646cea07f..4b324fb6a3 100644 --- a/tools/spack/cp2k_deps_psmp.yaml +++ b/tools/spack/cp2k_deps_psmp.yaml @@ -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: diff --git a/tools/spack/cp2k_deps_ssmp.yaml b/tools/spack/cp2k_deps_ssmp.yaml index 25ebb5ab6e..42a2764e1c 100644 --- a/tools/spack/cp2k_deps_ssmp.yaml +++ b/tools/spack/cp2k_deps_ssmp.yaml @@ -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: diff --git a/tools/spack/cp2k_dev_repo/packages/deepmdkit/package.py b/tools/spack/cp2k_dev_repo/packages/deepmdkit/package.py index 32e9de4d77..be9f91f645 100644 --- a/tools/spack/cp2k_dev_repo/packages/deepmdkit/package.py +++ b/tools/spack/cp2k_dev_repo/packages/deepmdkit/package.py @@ -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")