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Toolchain: Replace "scripts/generate_cmake_options.sh" with "build_cp2k.sh" (#5080)
Co-authored-by: HE Zilong <159878975+he-zilong@users.noreply.github.com>
This commit is contained in:
SY Wang
GitHub
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f577188f47
49 changed files with 408 additions and 396 deletions
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@ -1,240 +0,0 @@
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#!/bin/bash -e
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# TODO: Review and if possible fix shellcheck errors.
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# shellcheck disable=all
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[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
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SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
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source "${SCRIPT_DIR}"/common_vars.sh
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source "${SCRIPT_DIR}"/tool_kit.sh
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source "${SCRIPT_DIR}"/signal_trap.sh
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source "${INSTALLDIR}"/toolchain.conf
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source "${INSTALLDIR}"/toolchain.env
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# This script assumes a working environment as follows:
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# cp2k <- variable ${CP2K_ROOT}; CMake option -S
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# ├── CMakeLists.txt <- * file to be parsed in this script
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# ├── data <- CP2K data directory; CMake option -DCP2K_DATA_DIR
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# ├── build <- to-be-created; CMake option -B
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# ├── install <- to-be-created; CMake option -DCMAKE_INSTALL_PREFIX
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# ├── src <- CP2K source code directory
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# └── tools
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# └── toolchain <- working directory; variable ${ROOTDIR}
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# ├── install_cp2k_toolchain.sh <- script being executed calling this script
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# ├── scripts <- variable ${SCRIPT_DIR}
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# │ ├── common_vars.sh
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# │ ├── tool_kit.sh
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# │ └── generate_cmake_options.sh <- this script
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# └── install <- variable ${INSTALLDIR}
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# ├── setup <- * file to be parsed in this script
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# ├── toolchain.conf <- * file to be parsed in this script
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# └── toolchain.env <- * file to be parsed in this script
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#
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# First, validate completion of relevant upper-level directory and file
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printf "\n========================== %s =========================\n" \
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"Generating CMake options for building CP2K"
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CP2K_ROOT=$(cd "${ROOTDIR}/../.." && pwd)
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if [ -d "${CP2K_ROOT}/src" ]; then
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cat << EOF
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Root directory of CP2K with source code is found as ${CP2K_ROOT}
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(path is exported to variable \${CP2K_ROOT}).
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Build directory will be \${CP2K_ROOT}/build.
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Install directory will be \${CP2K_ROOT}/install.
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EOF
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CMAKE_OPTIONS="-DCMAKE_INSTALL_PREFIX=./install"
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else
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report_error ${LINENO} "\${CP2K_ROOT} does not have subdirectory src."
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return 1
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fi
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if [ -f "${CP2K_ROOT}/CMakeLists.txt" ] && [ -r "${CP2K_ROOT}/CMakeLists.txt" ]; then
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echo "\${CP2K_ROOT}/CMakeLists.txt exists; will be parsed for CMake options."
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else
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report_error ${LINENO} "\${CP2K_ROOT}/CMakeLists.txt cannot be found or read."
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return 1
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fi
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if [ -d "${CP2K_ROOT}/data" ]; then
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echo "Data directory ${CP2K_ROOT}/data is found and set as CP2K_DATA_DIR."
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_DATA_DIR=${CP2K_ROOT}/data"
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else
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report_error ${LINENO} "Data directory \${CP2K_ROOT}/data cannot be found."
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fi
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# ------------------------------------------------------------------------
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# generate cmake options for compiling cp2k
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# ------------------------------------------------------------------------
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# Build the program in source tree for convenience
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if [ -n "$(grep -- "--install-all" ${INSTALLDIR}/setup)" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF"
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# Since "--install-all" can be used together with "--with-PKG=no", an extra safeguard is added here
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for toolchain_option in $(grep -i "dontuse" ${INSTALLDIR}/toolchain.conf | grep -vi "gcc" | cut -d'_' -f2 | cut -d'=' -f1); do
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if [ $(eval echo "$with_"'$toolchain_option') != "__DONTUSE__" ]; then
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ADDED_CMAKE_OPTION=$(sed -n '/option(/,/)/p' ${CP2K_ROOT}/CMakeLists.txt | grep -i $toolchain_option | awk '{print $1}' | cut -d'(' -f2 | head -n 1)
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# Use "if-then" below can avoid generating empty "-D=OFF" options
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if [ -n "${ADDED_CMAKE_OPTION}" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -D${ADDED_CMAKE_OPTION}=OFF"
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fi
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fi
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done
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else
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# If MPI is used, set "CP2K_USE_MPI" to "ON"
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if [ "${MPI_MODE}" != "no" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_MPI=ON"
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if [ -n "$(grep "MPI_F08" "${INSTALLDIR}"/toolchain.env)" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_MPI_F08=ON"
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fi
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fi
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# If GPU acceleration is used, add the option about GPU acceleration
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if [ "${ENABLE_CUDA}" = "__TRUE__" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=${GPUVER}"
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elif [ "${ENABLE_HIP}" = "__TRUE__" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_ACCEL=HIP -DCP2K_WITH_GPU=${GPUVER}"
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elif [ "${ENABLE_OPENCL}" = "__TRUE__" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_ACCEL=OPENCL"
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fi
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# Some options that should be specially considered:
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# Intel MKL includes FFTW
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if [ "${with_fftw}" != "__DONTUSE__" ] || [ "${MATH_MODE}" = "mkl" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_FFTW3=ON"
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fi
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# There is only MCL (MiMiC Communication Library) and no MiMiC that can be installed via toolchain, but if one chooses to install MCL then MiMiC should have been installed?
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if [ "${with_mcl}" != "__DONTUSE__" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_MIMIC=ON"
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fi
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# Detect if any other dependencies is used and add the proper cmake option. Since "pugixml" and "gsl" are not mentioned in CMakeLists.txt, they will not be considered.
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for toolchain_option in $(grep -vi "dry\|list\|dontuse\|gcc\|cmake\|fftw\|mkl\|dbcsr" ${INSTALLDIR}/toolchain.conf | cut -d'_' -f2 | cut -d'=' -f1); do
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if [ $(eval echo "$with_"'$toolchain_option') != "__DONTUSE__" ]; then
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ADDED_CMAKE_OPTION=$(sed -n '/option(/,/)/p' ${CP2K_ROOT}/CMakeLists.txt | grep -i $toolchain_option | awk '{print $1}' | cut -d'(' -f2 | head -n 1)
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# Use "if-then" below can avoid generating empty "-D=ON" options
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if [ -n "${ADDED_CMAKE_OPTION}" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -D${ADDED_CMAKE_OPTION}=ON"
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fi
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fi
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done
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fi
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# Export variable for CMake options to setup file
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cat << EOF >> "${SETUPFILE}"
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# ==================== Setup for CP2K ==================== #
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export CP2K_ROOT="${CP2K_ROOT}"
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export CP2K_CMAKE_OPTIONS="${CMAKE_OPTIONS}"
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prepend_path PATH "${CP2K_ROOT}/install/bin"
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prepend_path LD_LIBRARY_PATH "${CP2K_ROOT}/install/lib"
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prepend_path PKG_CONFIG_PATH "${CP2K_ROOT}/install/lib/pkgconfig"
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EOF
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if [ "${dry_run}" = "__TRUE__" ]; then
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cat << EOF
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Suggested cmake command if toolchain is built with your options:
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cmake ${CMAKE_OPTIONS}
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EOF
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else
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cat << EOF
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Suggested CMake options are collected in the variable \${CP2K_CMAKE_OPTIONS} that is
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exported at the end of setup file ${SETUPFILE}.
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EOF
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fi
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# -------------------------
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# print out user instructions
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# -------------------------
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if [ "${dry_run}" != "__TRUE__" ]; then
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echo
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cat << EOF
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========================== Epilogue =========================
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Toolchain is now ready for building CP2K!
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To use the installed tools and libraries and cp2k version compiled with it you
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will first need to execute at the prompt:
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source ${SETUPFILE}
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Then it's recommended for you to build and install CP2K with following commands:
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cd ${CP2K_ROOT}
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cmake -S . -B build ${CMAKE_OPTIONS}
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cmake --build build --target install -j $(get_nprocs)
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For more information about available build options, see:
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https://manual.cp2k.org/trunk/getting-started/build-from-source.html
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For detailed explanation of above steps of building CP2K, see:
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${INSTALLDIR}/cp2k_installation_guide.md
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EOF
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cat << EOF > ${INSTALLDIR}/cp2k_installation_guide.md
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## Building CP2K with dependencies installed in toolchain
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Here is a detailed instruction of building CP2K with dependencies installed via toolchain.
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### Required - commands you must execute or the building fails
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1. Source setup file to activate toolchain-configured dependencies:
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\`\`\`bash
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source ${SETUPFILE}
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\`\`\`
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This setup file **MUST** also be sourced whenever CP2K built with this toolchain is executed.
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If modules have been used to estabilish environment variables and paths, remember to load
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these modules prior to sourcing setup file.
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2. Go to root directory of CP2K and configure CMake with corresponding options:
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\`\`\`bash
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cd ${CP2K_ROOT}
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cmake -S . -B build ${CMAKE_OPTIONS}
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\`\`\`
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Other commands from \`${CP2K_ROOT}/CMakeLists.txt\` can also be added. For more information
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about available build options, see documentation:
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<https://manual.cp2k.org/trunk/getting-started/build-from-source.html>.
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Alternative to copy-paste long lines in terminal is to use a variable from setup file for
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CMake options, which is not to be quoted so that whitespace delimiters allow it to expand
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to command options in shell:
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\`\`\`bash
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cmake -S . -B build \${CP2K_CMAKE_OPTIONS}
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\`\`\`
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3. Build and install CP2K with command:
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\`\`\`bash
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cmake --build build --target install -j $(get_nprocs)
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\`\`\`
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It may be helpful to also save a copy of command line messages to log files:
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\`\`\`bash
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cmake --build build --target install -j $(get_nprocs) 2>&1 | tee install.log
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\`\`\`
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If you want another build of CP2K without changing toolchain configuration, simply change
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the building directory set by \`-B <dirname>\` in the cmake command above.
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### Optional but recommended
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At the ending of the output of step 3, CP2K will give you a command that can be used to
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do regtests, which can further ensure if you have built CP2K correctly. You can perform
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the regtests with that command. You can run
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\`${CP2K_ROOT}/tests/do_regtest.py --help\`
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to see available options. For a detailed instruction of how to run regtests (especially
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on HPC clusters), see:
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<https://www.cp2k.org/dev:regtesting>.
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### Other optional behaviors
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Both for toolchain buildings and CP2K building: once build is completed, the \`build\`
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directory can be safely deleted. However, you **MUST** keep the \`install\` directory
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as is.
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Especially, if you want to save disk space but at the same time keep the cached CMake
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files, you can run \`cmake --build build --target clean\` alternatively after installing
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successfully.
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EOF
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fi
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#EOF
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@ -44,10 +44,7 @@ case "${with_dbcsr}" in
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if [ "${MPI_MODE}" == "no" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI=OFF"
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else
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI=ON"
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if [ -n "$(grep "MPI_F08" "${INSTALLDIR}"/toolchain.env)" ]; then
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI_F08=ON"
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fi
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CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI=ON -DUSE_MPI_F08=ON"
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fi
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cmake \
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-DCMAKE_INSTALL_PREFIX=${pkg_install_dir} \
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