mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
Fixes required by shellcheck
This commit is contained in:
Matthias Krack
parent
5b4ee1e0cd
commit
c70ac3ac8f
1 changed files with 50 additions and 46 deletions
96
make_cp2k.sh
96
make_cp2k.sh
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@ -54,7 +54,10 @@
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# set -uo pipefail # can be useful for debugging this script
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SCRIPT_NAME="$(basename ${BASH_SOURCE[0]})"
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# Trust other scripts being sourced
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# shellcheck source=/dev/null
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SCRIPT_NAME="$(basename "${BASH_SOURCE[0]}")"
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# Check if the script is sourced or run in a subshell
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if [[ "${BASH_SOURCE[0]}" != "${0}" ]]; then
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@ -71,7 +74,7 @@ fi
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BUILD_DEPS="no"
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HELP="no"
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INSTALL_MESSAGE="NEVER"
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if command -v nproc &>/dev/null; then
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if command -v nproc &> /dev/null; then
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NUM_PROCS=${NUM_PROCS:-$(nproc)}
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else
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NUM_PROCS=${NUM_PROCS:-8}
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@ -80,7 +83,7 @@ RUN_TEST="no"
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TESTOPTS=""
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VERBOSE=0
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VERBOSE_MAKEFILE="OFF"
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VERBOSE_NINJA="-- --quiet"
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VERBOSE_NINJA="--quiet"
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export CP2K_ENV="cp2k_env"
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export CP2K_ROOT=${PWD}
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@ -118,7 +121,7 @@ while [[ $# -gt 0 ]]; do
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VERBOSE=1
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INSTALL_MESSAGE="LAZY"
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VERBOSE_MAKEFILE="ON"
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VERBOSE_NINJA="-- --verbose"
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VERBOSE_NINJA="--verbose"
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shift 1
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;;
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--)
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@ -162,8 +165,8 @@ fi
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echo "VERBOSE_MAKEFILE = ${VERBOSE_MAKEFILE}"
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echo "VERBOSE_NINJA = ${VERBOSE_NINJA}"
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echo "VERBOSE = ${VERBOSE}"
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if [[ ! "${@}" == "" ]]; then
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echo "Remaining args = $@ (not used yet)"
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if (($# > 0)); then
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echo "Remaining args =" "$@" "(not used yet)"
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fi
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# Spack versions
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@ -171,7 +174,7 @@ export SPACK_VERSION="${SPACK_VERSION:-1.1.0}"
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export SPACK_PACKAGES_VERSION="${SPACK_PACKAGES_VERSION:-2025.11.0}"
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# Check if python is available
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if ! command -v python3 &>/dev/null; then
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if ! command -v python3 &> /dev/null; then
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echo "ERROR: python3 NOT found"
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${EXIT_CMD} 1
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fi
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@ -191,7 +194,7 @@ if [[ "${BUILD_DEPS}" == "yes" || ! -d ${SPACK_BUILD_PATH} ]]; then
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# Install Spack
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[[ ! -d ${SPACK_BUILD_PATH} ]] && mkdir -p "${SPACK_BUILD_PATH}"
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cd "${SPACK_BUILD_PATH}"
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cd "${SPACK_BUILD_PATH}" || ${EXIT_CMD} 1
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export SPACK_REPO="https://github.com/spack/spack"
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if [[ ! -d "${SPACK_ROOT}" ]]; then
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wget -q "${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz"
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@ -204,7 +207,7 @@ if [[ "${BUILD_DEPS}" == "yes" || ! -d ${SPACK_BUILD_PATH} ]]; then
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source "${SPACK_ROOT}/share/spack/setup-env.sh"
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# The package podman is required for using a local Spack cache
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if command -v podman &>/dev/null; then
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if command -v podman &> /dev/null; then
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HAS_PODMAN="yes"
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# Create and activate a virtual environment for Python packages
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python3 -m venv "${SPACK_BUILD_PATH}/venv"
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@ -212,7 +215,7 @@ if [[ "${BUILD_DEPS}" == "yes" || ! -d ${SPACK_BUILD_PATH} ]]; then
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pip3 install --quiet --upgrade pip
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pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
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# Start Spack cache
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${CP2K_ROOT}/tools/docker/spack_cache_start.sh || true
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"${CP2K_ROOT}"/tools/docker/spack_cache_start.sh || true
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else
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HAS_PODMAN="no"
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echo "INFO: podman was not found"
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@ -235,7 +238,7 @@ if [[ "${BUILD_DEPS}" == "yes" || ! -d ${SPACK_BUILD_PATH} ]]; then
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# Prepare the CP2K Spack configuration file
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export CP2K_CONFIG_FILE="${SPACK_BUILD_PATH}/cp2k_deps_${CP2K_VERSION}.yaml"
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sed -e "s|root: /opt/spack|root: ${SPACK_ROOT}/opt/spack|" ${CP2K_ROOT}/tools/spack/cp2k_deps_${CP2K_VERSION}.yaml >${CP2K_CONFIG_FILE}
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sed -e "s|root: /opt/spack|root: ${SPACK_ROOT}/opt/spack|" "${CP2K_ROOT}/tools/spack/cp2k_deps_${CP2K_VERSION}.yaml" > "${CP2K_CONFIG_FILE}"
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# Activate CP2K environment if needed
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if spack env list | grep -q "${CP2K_ENV}"; then
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@ -243,12 +246,12 @@ if [[ "${BUILD_DEPS}" == "yes" || ! -d ${SPACK_BUILD_PATH} ]]; then
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echo "The Spack environment ${CP2K_ENV} exists and is activated"
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else
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echo "The Spack environment ${CP2K_ENV} exists but is NOT activated"
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spack env activate ${CP2K_ENV}
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spack env activate "${CP2K_ENV}"
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echo "The Spack environment ${CP2K_ENV} has been activated"
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fi
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else
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echo "The Spack environment ${CP2K_ENV} does NOT exist"
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spack env create ${CP2K_ENV} ${CP2K_CONFIG_FILE} && spack env activate ${CP2K_ENV}
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spack env create "${CP2K_ENV}" "${CP2K_CONFIG_FILE}" && spack env activate "${CP2K_ENV}"
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echo "The Spack environment ${CP2K_ENV} has been created and activated"
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fi
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@ -262,7 +265,7 @@ if [[ "${BUILD_DEPS}" == "yes" || ! -d ${SPACK_BUILD_PATH} ]]; then
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# Add the local CP2K development Spack repository when missing
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export CP2K_REPO="cp2k_dev"
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if ! spack repo list | grep -q "${CP2K_REPO}"; then
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spack repo add --scope env:cp2k_env ${CP2K_ROOT}/tools/spack/spack_repo/${CP2K_REPO}
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spack repo add --scope env:cp2k_env "${CP2K_ROOT}/tools/spack/spack_repo/${CP2K_REPO}"
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else
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echo "The CP2K development repo ${CP2K_REPO} is already present ... skipping add"
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fi
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@ -276,18 +279,18 @@ if [[ "${BUILD_DEPS}" == "yes" || ! -d ${SPACK_BUILD_PATH} ]]; then
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GCC_VERSION="$(spack compilers | awk '/gcc/ {print $2}' | sort -V | tail -n 1)"
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spack install --add "${GCC_VERSION}"
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echo "Using GCC compiler version ${GCC_VERSION}"
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GCC_VERSION_SELECTED="$(echo ${GCC_VERSION} | sed -E 's/.*@([0-9]+).*/\1/' | cut -d. -f1)"
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GCC_VERSION_SELECTED="$(echo "${GCC_VERSION}" | sed -E 's/.*@([0-9]+).*/\1/' | cut -d. -f1)"
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# Check if the compiler version is new enough
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GCC_VERSION_REQUIRED="9"
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if ((${GCC_VERSION_SELECTED} < ${GCC_VERSION_REQUIRED})); then
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if ((GCC_VERSION_SELECTED < GCC_VERSION_REQUIRED)); then
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echo "ERROR: The selected GCC compiler version ${GCC_VERSION_SELECTED} is too old, because at least version ${GCC_VERSION_REQUIRED} is required"
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${EXIT_CMD}
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fi
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# Check if the compiler version is newer than the suggested version
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GCC_VERSION_SUGGESTED="12"
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if ((${GCC_VERSION_SELECTED} < ${GCC_VERSION_SUGGESTED})); then
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if ((GCC_VERSION_SELECTED < GCC_VERSION_SUGGESTED)); then
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echo "WARNING: The selected GCC compiler version ${GCC_VERSION_SELECTED} is quite old. At least version ${GCC_VERSION_SUGGESTED} is suggested"
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fi
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@ -298,21 +301,21 @@ if [[ "${BUILD_DEPS}" == "yes" || ! -d ${SPACK_BUILD_PATH} ]]; then
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if [[ "${HAS_PODMAN}" == "yes" ]]; then
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export SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
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if ! spack mirror list | grep -q "local-cache"; then
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${CP2K_ROOT}/tools/docker/scripts/setup_spack_cache.sh
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"${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh
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fi
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fi
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# Install CP2K dependencies via Spack
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spack -e ${CP2K_ENV} concretize -f
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spack -e ${CP2K_ENV} env depfile -o spack_makefile
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make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
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spack -e "${CP2K_ENV}" concretize -f
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spack -e "${CP2K_ENV}" env depfile -o spack_makefile
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make -j"${NUM_PROCS}" --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
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cd ${CP2K_ROOT}
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cd "${CP2K_ROOT}" || ${EXIT_CMD} 1
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else
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# Initialize Spack shell hooks
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source "${SPACK_ROOT}/share/spack/setup-env.sh"
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source "${SPACK_ROOT}"/share/spack/setup-env.sh
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fi
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@ -322,19 +325,20 @@ fi
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spack env list
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spack env status
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eval $(spack env activate --sh ${CP2K_ENV})
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eval "$(spack env activate --sh "${CP2K_ENV}")"
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# CMake configuration step
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export CMAKE_BUILD_PATH="${CP2K_ROOT}/build"
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# PyTorch's TorchConfig.cmake is buried in the Python site-packages directory
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export Torch_DIR="$(dirname "$(find ${SPACK_ROOT} ! -type l -name TorchConfig.cmake | tail -n 1)")"
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Torch_DIR="$(dirname "$(find "${SPACK_ROOT}" ! -type l -name TorchConfig.cmake | tail -n 1)")"
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export Torch_DIR
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if [[ ! -d ${CMAKE_BUILD_PATH} ]]; then
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mkdir -p ${CMAKE_BUILD_PATH}
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if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
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mkdir -p "${CMAKE_BUILD_PATH}"
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case "${CP2K_VERSION}" in
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"psmp")
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cmake -S ${CP2K_ROOT} -B ${CMAKE_BUILD_PATH} \
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cmake -S "${CP2K_ROOT}" -B "${CMAKE_BUILD_PATH}" \
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-GNinja \
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-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
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-DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \
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@ -344,11 +348,11 @@ if [[ ! -d ${CMAKE_BUILD_PATH} ]]; then
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-DCP2K_USE_DLAF=OFF \
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-DCP2K_USE_LIBXSMM=OFF \
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-DCP2K_USE_TBLITE=OFF \
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-Werror=dev \
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|& tee ${CMAKE_BUILD_PATH}/cmake.log
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-Werror=dev |&
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tee "${CMAKE_BUILD_PATH}/cmake.log"
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;;
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"ssmp")
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cmake -S ${CP2K_ROOT} -B ${CMAKE_BUILD_PATH} \
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cmake -S "${CP2K_ROOT}" -B "${CMAKE_BUILD_PATH}" \
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-GNinja \
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-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
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-DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \
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@ -358,8 +362,8 @@ if [[ ! -d ${CMAKE_BUILD_PATH} ]]; then
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-DCP2K_USE_MPI=OFF \
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-DCP2K_USE_LIBXSMM=OFF \
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-DCP2K_USE_TBLITE=OFF \
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-Werror=dev \
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|& tee ${CMAKE_BUILD_PATH}/cmake.log
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-Werror=dev |&
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tee "${CMAKE_BUILD_PATH}/cmake.log"
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;;
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*)
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echo "ERROR: Unknown CP2K version ${CP2K_VERSION} specified"
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@ -370,20 +374,20 @@ fi
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# CMake build step
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echo -e '\n*** Compiling CP2K ***\n'
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cmake --build ${CMAKE_BUILD_PATH} --parallel ${NUM_PROCS} ${VERBOSE_NINJA} |& tee ${CMAKE_BUILD_PATH}/ninja.log
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cmake --build "${CMAKE_BUILD_PATH}" --parallel "${NUM_PROCS}" -- "${VERBOSE_NINJA}" |& tee "${CMAKE_BUILD_PATH}/ninja.log"
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# CMake install step
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echo -e '\n*** Installing CP2K ***\n'
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cmake --install ${CMAKE_BUILD_PATH} |& tee ${CMAKE_BUILD_PATH}/install.log
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cmake --install "${CMAKE_BUILD_PATH}" |& tee "${CMAKE_BUILD_PATH}/install.log"
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# Retrieve paths to "hidden" libraries
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if [[ -n $(ldd ${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION} | grep "not found") ]]; then
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if ldd "${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION}" | grep -q "not found"; then
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echo -e "\n*** Some libraries referenced by the CP2K binary are NOT found:"
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ldd ${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION} | grep "not found"
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ldd "${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION}" | grep "not found"
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echo -e "\n*** Trying to update the LD_LIBRARY_PATH: ${LD_LIBRARY_PATH}\n"
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for libname in $(ldd ${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION} | grep "not found" | awk '{print $1}' | sort | uniq); do
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library=$(find -L ${SPACK_ROOT}/opt/spack/view ${INSTALL_PREFIX}/lib -name ${libname} | tail -n 1)
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library_path="$(dirname ${library})"
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for libname in $(ldd "${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION}" | grep "not found" | awk '{print $1}' | sort | uniq); do
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library=$(find -L "${SPACK_ROOT}/opt/spack/view ${INSTALL_PREFIX}/lib" -name "${libname}" | tail -n 1)
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library_path="$(dirname "${library}")"
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if [[ -n "${library_path}" ]]; then
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case ":${LD_LIBRARY_PATH}:" in
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*":${library_path}:"*)
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@ -396,34 +400,34 @@ if [[ -n $(ldd ${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION} | grep "not found") ]]
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esac
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fi
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done
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if [[ -z $(ldd ${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION} | grep "not found") ]]; then
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if ! ldd "${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION}" | grep -q "not found"; then
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echo -e "\n*** The update of the LD_LIBRARY_PATH was successful"
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echo -e "\n*** New LD_LIBRARY_PATH: ${LD_LIBRARY_PATH}"
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else
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echo -e "\n*** The update of the LD_LIBRARY_PATH was NOT successful"
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echo -e "\n*** The following libraries were NOT found:"
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ldd ${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION} | grep "not found" | sort | uniq
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ldd "${INSTALL_PREFIX}"/bin/cp2k."${CP2K_VERSION}" | grep "not found" | sort | uniq
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fi
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export LD_LIBRARY_PATH
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fi
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# Prepare script to run the regression tests
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TESTOPTS="--cp2kdatadir ${INSTALL_PREFIX}/share/cp2k/data --maxtasks ${NUM_PROCS} --workbasedir ${INSTALL_PREFIX}/regtesting ${TESTOPTS}"
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cat <<*** >${INSTALL_PREFIX}/bin/run_tests
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cat << *** > "${INSTALL_PREFIX}"/bin/run_tests
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#!/bin/bash
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ulimit -c 0 -s unlimited
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export OMP_STACKSIZE=64M
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export PATH=${INSTALL_PREFIX}/bin:${PATH}
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export LD_LIBRARY_PATH=${INSTALL_PREFIX}/lib:${LD_LIBRARY_PATH}
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ldd ${INSTALL_PREFIX}/bin/cp2k.${CP2K_VERSION} | grep "not found" | sort | uniq
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ldd "${INSTALL_PREFIX}"/bin/cp2k."${CP2K_VERSION}" | grep "not found" | sort | uniq
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${CP2K_ROOT}/tests/do_regtest.py ${TESTOPTS} \$* ${INSTALL_PREFIX}/bin ${CP2K_VERSION}
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***
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chmod 700 ${INSTALL_PREFIX}/bin/run_tests
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chmod 750 "${INSTALL_PREFIX}"/bin/run_tests
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# Optionally, launch test run
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if [[ "${RUN_TEST}" == "yes" ]]; then
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echo -e "\n*** Launching regression test run using the script ${INSTALL_PREFIX}/bin/run_tests\n"
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${INSTALL_PREFIX}/bin/run_tests
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"${INSTALL_PREFIX}"/bin/run_tests
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else
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echo -e "\n*** A regression test run can be launched using the script ${INSTALL_PREFIX}/bin/run_tests\n"
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fi
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