mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 13:45:19 -04:00
Extend Toolchain/CMake build script (no container)
This commit is contained in:
Matthias Krack
parent
b85d882634
commit
ae6f7bfca4
2 changed files with 114 additions and 33 deletions
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@ -1,6 +1,6 @@
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#!/bin/bash
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# author: Ole Schuett
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# authors: Ole Schuett, Matthias Krack
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if (($# != 2)); then
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echo "Usage: build_cp2k_cmake.sh <PROFILE> <VERSION>"
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@ -10,11 +10,47 @@ fi
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PROFILE=$1
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VERSION=$2
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[[ -z "${log_lines}" ]] && log_lines="100"
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[[ -z "${maxtasks}" ]] && maxtasks="12"
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[[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"
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[[ -z "${target_cpu}" ]] && target_cpu="native"
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if [[ "${PROFILE}" == "toolchain-cwd" ]]; then
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CWD="${PWD}"
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TOOLCHAIN_DIR="${CWD}/tools/toolchain"
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INSTALL_PREFIX="${CWD}/install/${VERSION}"
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# Build or update CP2K toolchain if needed
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echo "==================== Building CP2K toolchain =========="
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cd "${TOOLCHAIN_DIR}" || exit 1
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rm -rf build
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echo "Found GCC $(gcc -dumpfullversion) compiler"
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if [[ "${VERSION}" == "ssmp" ]]; then
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echo "Building for target CPU ${target_cpu} without MPI"
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./install_cp2k_toolchain.sh -j "${maxtasks}" --mpi-mode=no --no-arch-files --log-lines="${log_lines}" --target-cpu="${target_cpu}" \
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--with-gcc --with-dftd4 --with-hdf5 --with-libtorch --with-trexio
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elif [[ "${VERSION}" == "psmp" ]]; then
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echo "Building for target CPU ${target_cpu} using ${mpi_implementation}"
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./install_cp2k_toolchain.sh --install-all -j "${maxtasks}" --no-arch-files --log-lines="${log_lines}" --target-cpu="${target_cpu}" \
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--with-gcc --with-"${mpi_implementation}" --with-libsmeagol
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else
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echo "ERROR: Unknown version ${VERSION} specified"
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exit 1
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fi
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cd "${CWD}" || exit 1
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# Install DBCSR if needed
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"${CWD}/tools/docker/scripts/install_dbcsr.sh" "${PROFILE}" "${VERSION}"
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PROFILE="toolchain"
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else
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TOOLCHAIN_DIR="/opt/cp2k-toolchain"
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INSTALL_PREFIX="/opt/cp2k"
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fi
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echo "==================== Building CP2K ===================="
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# Using Ninja because of https://gitlab.kitware.com/cmake/cmake/issues/18188
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# Run CMake.
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[[ -d build ]] && rm -rf build
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mkdir build
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cd build || exit 1
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@ -22,7 +58,7 @@ if [[ "${PROFILE}" == "spack" ]]; then
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eval "$(spack env activate myenv --sh)"
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elif [[ "${PROFILE}" == "toolchain" ]]; then
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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source "${TOOLCHAIN_DIR}/install/setup"
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fi
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# TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt.
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@ -54,20 +90,22 @@ if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
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elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then
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cmake \
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-GNinja \
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-DCMAKE_INSTALL_PREFIX=/opt/cp2k \
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-Werror=dev \
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-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
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-DCMAKE_INSTALL_LIBDIR=lib \
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-DCP2K_BLAS_VENDOR=OpenBLAS \
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-DCP2K_USE_LIBINT2=ON \
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-DCP2K_USE_LIBXC=ON \
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-DCP2K_USE_COSMA=OFF \
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-DCP2K_USE_DFTD4=ON \
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-DCP2K_USE_DLAF=OFF \
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-DCP2K_USE_FFTW3=ON \
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-DCP2K_USE_SPGLIB=ON \
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-DCP2K_USE_LIBINT2=ON \
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-DCP2K_USE_LIBTORCH=ON \
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-DCP2K_USE_LIBXC=ON \
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-DCP2K_USE_LIBXSMM=ON \
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-DCP2K_USE_VORI=ON \
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-DCP2K_USE_MPI=OFF \
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-DCP2K_USE_MPI_F08=OFF \
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-DCP2K_USE_COSMA=OFF \
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-DCP2K_USE_DLAF=OFF \
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-DCP2K_USE_LIBTORCH=ON \
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-DCP2K_USE_SPGLIB=ON \
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-DCP2K_USE_VORI=ON \
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-Werror=dev \
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.. |& tee ./cmake.log
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CMAKE_EXIT_CODE=$?
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@ -96,25 +134,26 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
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# https://github.com/cp2k/cp2k/issues/3416
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cmake \
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-GNinja \
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-DCMAKE_INSTALL_PREFIX=/opt/cp2k \
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-Werror=dev \
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-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
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-DCMAKE_INSTALL_LIBDIR=lib \
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-DCP2K_BLAS_VENDOR=OpenBLAS \
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-DCP2K_USE_LIBINT2=ON \
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-DCP2K_USE_LIBXC=ON \
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-DCP2K_USE_FFTW3=ON \
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-DCP2K_USE_SPGLIB=ON \
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-DCP2K_USE_VORI=ON \
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-DCP2K_USE_MPI=ON \
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-DCP2K_USE_MPI_F08=ON \
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-DCP2K_USE_LIBXSMM=ON \
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-DCP2K_USE_PLUMED=ON \
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-DCP2K_USE_SPLA=ON \
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-DCP2K_USE_ELPA=ON \
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-DCP2K_USE_COSMA=ON \
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-DCP2K_USE_SIRIUS=OFF \
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-DCP2K_USE_LIBTORCH=ON \
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-DCP2K_USE_DFTD4=ON \
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-DCP2K_USE_DLAF=OFF \
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-DCP2K_USE_ELPA=ON \
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-DCP2K_USE_FFTW3=ON \
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-DCP2K_USE_LIBINT2=ON \
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-DCP2K_USE_LIBTORCH=ON \
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-DCP2K_USE_LIBXC=ON \
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-DCP2K_USE_LIBXSMM=ON \
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-DCP2K_USE_MPI=ON \
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-DCP2K_USE_MPI_F08=ON \
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-DCP2K_USE_PLUMED=ON \
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-DCP2K_USE_SIRIUS=OFF \
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-DCP2K_USE_SPGLIB=ON \
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-DCP2K_USE_SPLA=ON \
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-DCP2K_USE_VORI=ON \
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-Werror=dev \
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.. |& tee ./cmake.log
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CMAKE_EXIT_CODE=$?
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@ -219,12 +258,30 @@ if grep -A5 'CMake Warning' ./cmake.log; then
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fi
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# Compile CP2K.
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echo -en '\nCompiling cp2k...'
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echo -en '\nCompiling CP2K ... '
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if ninja --verbose &> ninja.log; then
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echo "done."
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# Install CP2K.
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echo -en '\nInstalling CP2K ... '
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if ninja --verbose install &> install.log; then
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echo "done."
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echo ""
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echo " Run the following commands after a successful CP2K build"
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echo ""
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echo " source ${CWD}/tools/toolchain/install/setup"
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echo " export LD_LIBRARY_PATH=${INSTALL_PREFIX}/lib:\$LD_LIBRARY_PATH"
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echo " export PATH=${INSTALL_PREFIX}/bin:\$PATH"
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echo ""
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echo " A CP2K regression test can be run with"
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echo " tests/do_regtest.py install/${VERSION}/bin ${VERSION}"
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else
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echo -e "failed.\n\n"
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tail -n "${log_lines}" install.log
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exit 1
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fi
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else
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echo -e "failed.\n\n"
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tail -n 100 ninja.log
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tail -n "${log_lines}" ninja.log
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mkdir -p /workspace/artifacts/
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cp ninja.log /workspace/artifacts/
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echo -e "\nSummary: Compilation failed."
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@ -13,6 +13,25 @@ DBCSR_sha256="d55e4f052f28d1ed0faeaa07557241439243287a184d1fd27f875c8b9ca6bd96"
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echo "==================== Installing DBCSR ===================="
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if [[ "${PROFILE}" == "toolchain-cwd" ]]; then
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CWD=${PWD}
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TOOLCHAIN_DIR="${CWD}/tools/toolchain"
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INSTALL_PREFIX="${TOOLCHAIN_DIR}/install/dbcsr-${DBCSR_ver}/${VERSION}"
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DBCSR_DIR="${INSTALL_PREFIX}/lib/cmake/dbcsr"
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echo "export DBCSR_DIR=${INSTALL_PREFIX}/lib/cmake/dbcsr" >> "${TOOLCHAIN_DIR}/install/setup"
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if [[ -d "${DBCSR_DIR}" ]]; then
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echo "dbcsr-${DBCSR_ver} is already installed, skipping it."
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exit
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else
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[[ ! -d "${TOOLCHAIN_DIR}/build" ]] && mkdir -p "${TOOLCHAIN_DIR}/build"
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cd "${TOOLCHAIN_DIR}/build"
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fi
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PROFILE="toolchain"
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else
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TOOLCHAIN_DIR="/opt/cp2k-toolchain"
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INSTALL_PREFIX="/opt/dbcsr"
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fi
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wget -q "https://github.com/cp2k/dbcsr/releases/download/v${DBCSR_ver}/dbcsr-${DBCSR_ver}.tar.gz"
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echo "${DBCSR_sha256} dbcsr-${DBCSR_ver}.tar.gz" | sha256sum --check > /dev/null
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@ -23,8 +42,13 @@ mkdir build
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cd build
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if [[ "${PROFILE}" == "toolchain" ]]; then
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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if [[ -f "${TOOLCHAIN_DIR}/install/setup" ]]; then
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# shellcheck disable=SC1091
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source "${TOOLCHAIN_DIR}/install/setup"
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else
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echo "ERROR: Toolchain setup file not found"
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exit 1
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fi
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fi
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if [[ "${VERSION}" == "ssmp" ]]; then
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@ -36,7 +60,7 @@ else
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exit 1
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fi
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if ! cmake -DCMAKE_INSTALL_PREFIX=/opt/dbcsr -DUSE_MPI=${USE_MPI} -DUSE_OPENMP=ON -DUSE_SMM=blas .. &> cmake.log; then
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if ! cmake -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" -DCMAKE_INSTALL_LIBDIR=lib -DUSE_MPI=${USE_MPI} -DUSE_OPENMP=ON -DUSE_SMM=blas .. &> cmake.log; then
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cat cmake.log
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exit 1
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fi
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@ -51,7 +75,7 @@ if ! make install VERBOSE=1 &> install.log; then
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exit 1
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fi
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cd ..
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rm -rf build "dbcsr-${DBCSR_ver}" "dbcsr-${DBCSR_ver}.tar.gz"
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cd ../..
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rm -rf "dbcsr-${DBCSR_ver}" "dbcsr-${DBCSR_ver}.tar.gz"
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#EOF
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