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Disable libxsmm with Spack

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This commit is contained in:
Matthias Krack 2025-06-26 16:20:27 +02:00
parent 941a0607dd
commit db8a8e05e8
3 changed files with 8 additions and 4 deletions
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6
cmake/cmake_cp2k.sh
View file

@ -44,6 +44,7 @@ if [[ "${PROFILE}" == "spack_all" ]] && [[ "${VERSION}" == "psmp" ]]; then
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_LIBXSMM=OFF \
-DCP2K_USE_TBLITE=OFF \
-Werror=dev \
.. |& tee ./cmake.log
@ -58,6 +59,7 @@ elif [[ "${PROFILE}" == "spack_all" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_LIBXSMM=OFF \
-DCP2K_USE_TBLITE=OFF \
-Werror=dev \
.. |& tee ./cmake.log
@ -68,7 +70,6 @@ elif [[ "${PROFILE}" == "spack_minimal" ]] && [[ "${VERSION}" == "psmp" ]]; then
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_MPI=ON \
-DCP2K_USE_TBLITE=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
@ -78,7 +79,6 @@ elif [[ "${PROFILE}" == "spack_minimal" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_TBLITE=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
@ -89,6 +89,7 @@ elif [[ "${PROFILE}" == "toolchain_all" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_LIBXSMM=OFF \
-DCP2K_USE_MPI=ON \
-DCP2K_USE_PEXSI=OFF \
-Werror=dev \
@ -100,6 +101,7 @@ elif [[ "${PROFILE}" == "toolchain_all" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_LIBXSMM=OFF \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_PEXSI=OFF \
-Werror=dev \

3
tools/spack/cp2k_deps_all_psmp.yaml
View file

@ -40,7 +40,9 @@ spack:
- +scalapack
dbcsr:
require:
- ~examples
- +openmp
- smm=blas
deepmdkit:
require:
- build_system=cmake
@ -111,7 +113,6 @@ spack:
- "libsmeagol@1.2"
- "libvori@220621"
- "libxc@7.0.0"
# - "libxsmm@main-2024-09" Use 1.17 with Spack as long as grid unit tests fail
# - "libxsmm@1.17"
- "pexsi@2.0.0"
- "plumed@2.9.2"

3
tools/spack/cp2k_deps_all_ssmp.yaml
View file

@ -27,7 +27,9 @@ spack:
# Dependencies for CP2K
dbcsr:
require:
- ~examples
- +openmp
- smm=blas
deepmdkit:
require:
- build_system=cmake
@ -73,7 +75,6 @@ spack:
- "libint@2.9.0"
- "libvori@220621"
- "libxc@7.0.0"
# - "libxsmm@main-2024-09" Use 1.17 with Spack as long as grid unit tests fail
# - "libxsmm@1.17"
- "py-torch@2.6"
- "spglib@2.5.0"