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make_cp2k.sh: add --build_path flag (#5477)

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Matthias Krack 2026-06-28 22:19:02 +02:00 • committed by GitHub
parent 392e7d2ee1
commit ed4c696b7e
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1 changed files with 16 additions and 2 deletions
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18
make_cp2k.sh
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@ -170,6 +170,8 @@ VERBOSE_SPACK=""
export CP2K_ENV="cp2k_env"
export CP2K_ROOT=${CP2K_ROOT:-${PWD}}
export CP2K_VERSION="${CP2K_VERSION:-psmp}"
export BUILD_PATH="${BUILD_PATH:-${CP2K_ROOT}}"
export INSTALL_PREFIX="${INSTALL_PREFIX:-${CP2K_ROOT}/install}"
# Parse flags
@ -184,6 +186,15 @@ while [[ $# -gt 0 ]]; do
BUILD_DEPS_ONLY="yes"
shift 1
;;
-bp | --build_path)
if (($# > 1)); then
BUILD_PATH="$(realpath "${2}")"
else
echo "ERROR: No build path argument found for flag \"${1}\""
${EXIT_CMD} 1
fi
shift 2
;;
-bsl | --build_static_libcp2k)
BUILD_SHARED_LIBS="OFF"
shift 1
@ -626,6 +637,7 @@ if [[ "${HELP}" == "yes" ]]; then
echo ""
echo "Usage: ${SCRIPT_NAME} [-bd | --build_deps]"
echo " [-bd_only | --build_deps_only]"
echo " [-bp | --build_path PATH]"
echo " [-bsl | --build_static_libcp2k]"
echo " [-bt | --build_type (Debug | Release | RelWithDebInfo)]"
echo " [-cray]"
@ -648,6 +660,7 @@ if [[ "${HELP}" == "yes" ]]; then
echo "Flags:"
echo " --build_deps : Force a rebuild of all CP2K dependencies from scratch (removes the spack folder)"
echo " --build_deps_only : Rebuild ONLY the CP2K dependencies from scratch (removes the spack folder)"
echo " --build_path : Define the CP2K build path (default: ${CP2K_ROOT})"
echo " --build_static_libcp2k: Build a static CP2K library libcp2k.a instead of the default shared one libcp2k.so"
echo " --build_type : Set preferred CMake build type for CP2K (default: \"Release\")"
echo " --cp2k_version : CP2K version to be built (default: \"psmp\")"
@ -691,6 +704,7 @@ fi
echo ""
echo "BUILD_DEPS = ${BUILD_DEPS}"
echo "BUILD_DEPS_ONLY = ${BUILD_DEPS_ONLY}"
echo "BUILD_PATH = ${BUILD_PATH}"
echo "BUILD_SHARED_LIBS = ${BUILD_SHARED_LIBS}"
echo "CP2K_BUILD_TYPE = ${CP2K_BUILD_TYPE}"
echo "CP2K_VERSION = ${CP2K_VERSION}"
@ -888,7 +902,7 @@ echo ""
# Spack version
export SPACK_VERSION="${SPACK_VERSION:-1.1.1}"
export SPACK_BUILD_PATH="${CP2K_ROOT}/spack"
export SPACK_BUILD_PATH="${BUILD_PATH}/spack"
export SPACK_ROOT="${SPACK_BUILD_PATH}/spack"
# Isolate user configuration for spack
@ -1271,7 +1285,7 @@ eval "$(spack env activate --sh ${CP2K_ENV})"
spack env status
# CMake configuration step
export CMAKE_BUILD_PATH="${CP2K_ROOT}/build"
export CMAKE_BUILD_PATH="${BUILD_PATH}/build"
# PyTorch's TorchConfig.cmake is buried in the Python site-packages directory
Torch_DIR="$(dirname "$(find "${SPACK_ROOT}" ! -type l -name TorchConfig.cmake | tail -n 1)")"