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cp2k/tools/docker/scripts/cmake_cp2k.sh

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#!/bin/bash
# Authors: Ole Schuett, Matthias Krack
if [[ "${0}" == "${BASH_SOURCE[0]}" ]]; then
echo "ERROR: Script ${0##*/} must be sourced"
echo "Usage: ${BASH_SOURCE##*/} <PROFILE> <VERSION>"
exit 1
fi
if (($# != 2)); then
echo "ERROR: Script ${BASH_SOURCE##*/} expects exactly two arguments"
echo "Usage: ${BASH_SOURCE##*/} <PROFILE> <VERSION>"
return 1
fi
PROFILE=$1
VERSION=$2
[[ -z "${TOOLCHAIN_DIR}" ]] && TOOLCHAIN_DIR="/opt/cp2k-toolchain"
[[ -z "${INSTALL_PREFIX}" ]] && INSTALL_PREFIX="/opt/cp2k"
# Using Ninja because of https://gitlab.kitware.com/cmake/cmake/issues/18188
if [[ "${PROFILE}" =~ ^toolchain ]]; then
# shellcheck disable=SC1091
source "${TOOLCHAIN_DIR}/install/setup"
elif [[ "${PROFILE}" =~ ^ubuntu ]] || [[ "${PROFILE}" =~ ^minimal ]]; then
# Toolchain is only used to install DBCSR (and sometimes CMake).
# shellcheck disable=SC1091
source "${TOOLCHAIN_DIR}/install/setup"
fi
# Run CMake
[[ -d build ]] && rm -rf build
mkdir build
cd build || return 1
# TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt
#
if [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then
cmake \
-GNinja \
-DCMAKE_BUILD_TYPE="Debug" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then
cmake \
-GNinja \
-DCMAKE_BUILD_TYPE="Debug" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "psmp" ]]; then
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_OPENPMD=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_GAUXC=OFF \
-DCP2K_USE_MIMIC=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_DLAF=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "ssmp" ]]; then
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_GAUXC=OFF \
-DCP2K_USE_MIMIC=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_DLAF=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_arm64" ]] && [[ "${VERSION}" == "psmp" ]]; then
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_ACE=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_GAUXC=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; then
# TODO: CP2K_USE_SPLA_GEMM_OFFLOADING should get enabled automatically.
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DSPLA_ROOT="${SPLA_ROOT}-cuda" \
-DCP2K_WITH_GPU="${PROFILE:15}" \
-DCP2K_USE_ACCEL=CUDA \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_SPLA_GEMM_OFFLOADING=ON \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_ACE=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_PLUMED=OFF \
-DCP2K_USE_LIBSMEAGOL=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_GREENX=OFF \
-DCP2K_USE_SPGLIB=OFF \
-DCP2K_USE_VORI=OFF \
-DCP2K_USE_TREXIO=OFF \
-DCP2K_USE_MIMIC=OFF \
-DCP2K_USE_LIBFCI=OFF \
-DCP2K_USE_GAUXC=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_hip_"* ]] && [[ "${VERSION}" == "psmp" ]]; then
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_WITH_GPU="${PROFILE:14}" \
-DCP2K_USE_ACCEL=HIP \
-DCP2K_USE_MPI=ON \
-DCP2K_USE_LIBXC=ON \
-DCP2K_USE_LIBINT2=ON \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_generic" ]] && [[ "${VERSION}" == "psmp" ]]; then
cmake \
-GNinja \
-DCMAKE_BUILD_TYPE="Generic" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_OPENPMD=OFF \
-DCP2K_USE_GAUXC=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_conventions" ]] && [[ "${VERSION}" == "psmp" ]]; then
cmake \
-GNinja \
-DCMAKE_BUILD_TYPE="Conventions" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCMAKE_Fortran_COMPILER_LAUNCHER="redirect_gfortran_output.py" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_coverage" ]] && [[ "${VERSION}" == "psmp" ]]; then
cmake \
-GNinja \
-DCMAKE_BUILD_TYPE="Coverage" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain_asan" ]] && [[ "${VERSION}" == "psmp" ]]; then
# TODO Re-enable GREENX. It currently leads to a heap-buffer-overflow
# in `greenx_refine_pade()` at greenx_interface.F:80.
cmake \
-GNinja \
-DCMAKE_BUILD_TYPE="ASAN" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_GREENX=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "ubuntu" ]] && [[ "${VERSION}" == "ssmp" ]]; then
# TODO Enable libxsmm and libspglib once we dropped GCC 8.
# TODO fix spglib https://github.com/cp2k/cp2k/issues/3414
# NOTE: libxc 5.2.3 is provided, CP2K requires libxc 7
cmake \
-GNinja \
-DCMAKE_BUILD_TYPE="RelWithDebInfo" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_ACE=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_DFTD4=OFF \
-DCP2K_USE_TBLITE=OFF \
-DCP2K_USE_GREENX=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_LIBXC=OFF \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_SPGLIB=OFF \
-DCP2K_USE_VORI=OFF \
-DCP2K_USE_TREXIO=OFF \
-DCP2K_USE_LIBFCI=OFF \
-DCP2K_USE_GAUXC=OFF \
-DCP2K_USE_OPENPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "minimal" ]] && [[ "${VERSION}" == "sdbg" ]]; then
cmake \
-GNinja \
-DCMAKE_BUILD_TYPE="Debug" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
else
echo "Unknown combination of PROFILE=\"${PROFILE}\" and VERSION=\"${VERSION}\""
return 1
fi
if ((CMAKE_EXIT_CODE != 0)); then
echo -e "\nSummary: CMake failed"
echo -e "Status: FAILED\n"
return 1
fi
# Check for CMake warnings
if grep -A5 'CMake Warning' ./cmake.log; then
echo -e "\nSummary: Found CMake warnings"
echo -e "Status: FAILED\n"
return 1
fi
# EOF
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