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CMake: resolve inconsistencies with DBCSR (#4080)

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Hans Pabst 2025-03-24 09:28:36 +01:00 • committed by GitHub
parent 05e032ea0d
commit fd493efaad
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2 changed files with 17 additions and 12 deletions
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27
cmake/cmake_cp2k.sh
View file

@ -35,6 +35,7 @@ mkdir build
cd build || return 1
# TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt
#
if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
# PyTorch's TorchConfig.cmake is buried in the Python site-packages directory
# TODO: DeepMD-kit is not available in the Spack environment (yet)
@ -45,8 +46,8 @@ if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCMAKE_C_FLAGS="-fno-lto" \
-DCMAKE_Fortran_FLAGS="-fno-lto" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR="OpenBLAS" \
-DCP2K_SCALAPACK_VENDOR="GENERIC" \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_SCALAPACK_VENDOR="auto" \
-DCP2K_USE_DEEPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
@ -78,8 +79,8 @@ elif [[ "${PROFILE}" == "spack_minimal" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCMAKE_Fortran_FLAGS="-fno-lto" \
-DCMAKE_INSTALL_LIBDIR=lib \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_SCALAPACK_VENDOR="GENERIC" \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_SCALAPACK_VENDOR="auto" \
-DCP2K_USE_COSMA=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_DFTD4=OFF \
@ -108,7 +109,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-DCMAKE_BUILD_TYPE="Release" \
-DCMAKE_INSTALL_LIBDIR=lib \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_USE_MPI=OFF \
-Werror=dev \
.. |& tee ./cmake.log
@ -119,7 +120,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then
-GNinja \
-DCMAKE_BUILD_TYPE="RelWithDebInfo" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_DEBUG_MODE=ON \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_MPI=OFF \
@ -133,7 +134,8 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCMAKE_BUILD_TYPE="Release" \
-DCMAKE_INSTALL_LIBDIR=lib \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_SCALAPACK_VENDOR="auto" \
-DCP2K_USE_DLAF=OFF \
-Werror=dev \
.. |& tee ./cmake.log
@ -144,7 +146,8 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then
-GNinja \
-DCMAKE_BUILD_TYPE="RelWithDebInfo" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_SCALAPACK_VENDOR="auto" \
-DCP2K_DEBUG_MODE=ON \
-DCP2K_USE_COSMA=OFF \
-DCP2K_USE_DLAF=OFF \
@ -160,7 +163,7 @@ elif [[ "${PROFILE}" == "ubuntu" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-GNinja \
-DCMAKE_BUILD_TYPE="RelWithDebInfo" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_LIBXC=OFF \
-DCP2K_USE_MPI=OFF \
@ -200,7 +203,8 @@ elif [[ "${PROFILE}" == "toolchain_all" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCMAKE_BUILD_TYPE="Release" \
-DCMAKE_INSTALL_LIBDIR=lib \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_SCALAPACK_VENDOR="auto" \
-DCP2K_USE_DLAF=OFF \
-Werror=dev \
.. |& tee ./cmake.log
@ -212,7 +216,8 @@ elif [[ "${PROFILE}" == "toolchain_minimal" ]] && [[ "${VERSION}" == "psmp" ]];
-DCMAKE_BUILD_TYPE="Release" \
-DCMAKE_INSTALL_LIBDIR=lib \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_BLAS_VENDOR="auto" \
-DCP2K_SCALAPACK_VENDOR="auto" \
-DCP2K_USE_COSMA=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_DFTD4=OFF \

2
tools/docker/scripts/install_dbcsr.sh
View file

@ -45,7 +45,7 @@ else
exit 1
fi
if ! cmake -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" -DCMAKE_INSTALL_LIBDIR=lib -DUSE_MPI=${USE_MPI} -DUSE_OPENMP=ON -DUSE_SMM=blas .. &> cmake.log; then
if ! cmake -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" -DCMAKE_INSTALL_LIBDIR=lib -DUSE_MPI=${USE_MPI} -DUSE_OPENMP=ON .. &> cmake.log; then
cat cmake.log
exit 1
fi