comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Simplify: just include the GCC version as spec

Browse source
This commit is contained in:
Matthias Krack 2026-02-04 13:28:23 +01:00
parent 2b0c3cd6e0
commit d945cc3509
1 changed files with 16 additions and 49 deletions
Download patch file Download diff file Expand all files Collapse all files

65
make_cp2k.sh
View file

@ -568,34 +568,11 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
echo "INFO: The lastest stable GCC version ${GCC_VERSION} will be built and used by spack"
fi
# Provide the selected GCC version
if [[ "${GCC_VERSION}" != "auto" ]]; then
# Ask spack to add the requested GCC version
if [[ "${USE_EXTERNALS}" == "yes" ]]; then
if spack install "gcc@${GCC_VERSION}"; then
echo "The GCC version ${GCC_VERSION} was installed successfully"
else
echo "ERROR: The installation of GCC version ${GCC_VERSION} failed"
${EXIT_CMD} 1
fi
else
if spack --no-user-config --no-system-config install "gcc@${GCC_VERSION}"; then
echo "The GCC version ${GCC_VERSION} was installed successfully"
else
echo "ERROR: The installation of GCC version ${GCC_VERSION} failed"
${EXIT_CMD} 1
fi
fi
if spack load "gcc@${GCC_VERSION}"; then
echo "GCC version ${GCC_VERSION} loaded successfully"
else
echo "Loading GCC version ${GCC_VERSION} failed"
fi
# Find all compilers
if ! spack compiler find; then
echo "ERROR: The compiler detection of spack failed"
${EXIT_CMD} 1
fi
# Add a specific GCC version to the spack configuration if requested
if [[ "${GCC_VERSION}" == "auto" ]]; then
echo "Spack will automatically select the GCC version which is not necessarily the newest one found"
else
sed -E -e "s/gcc@10:/gcc@${GCC_VERSION}/" -i "${CP2K_CONFIG_FILE}"
fi
# Create CP2K environment if needed
@ -644,40 +621,30 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
${EXIT_CMD} 1
fi
if [[ "${GCC_VERSION}" == "auto" ]]; then
echo "Spack will automatically select the GCC version which is not necessarily the newest one found"
else
# Add the requested GCC version to the current (active) environment
if spack add "gcc@${GCC_VERSION}"; then
echo "The GCC version ${GCC_VERSION} was added successfully to ${CP2K_ENV}"
else
echo "ERROR: Adding GCC version ${GCC_VERSION} to ${CP2K_ENV} failed"
${EXIT_CMD} 1
fi
fi
spack find -c
# Find all external packages
if [[ "${USE_EXTERNALS}" == "yes" ]]; then
if ! spack -C "${SPACK_USER_CONFIG_PATH}" external find --not-buildable; then
echo -e "\nERROR: The detection of externals by spack failed"
${EXIT_CMD} 1
fi
fi
# Concretize CP2K dependencies
if ! spack -e "${CP2K_ENV}" --no-user-config --no-system-config concretize --fresh; then
echo -e "\nERROR: The spack concretize for environment \"${CP2K_ENV}\" failed"
if [[ "${USE_EXTERNALS}" == "yes" ]]; then
# Concretize CP2K dependencies
if ! spack -e "${CP2K_ENV}" concretize --fresh; then
echo -e "\nERROR: The spack concretize for environment \"${CP2K_ENV}\" failed"
echo ""
echo "HINT: The (-ue | --use_externals) flags can cause conflicts with outdated"
echo " packages on the host system, e.g. old python or gcc versions"
echo ""
${EXIT_CMD} 1
fi
else
if ! spack -e "${CP2K_ENV}" --no-user-config --no-system-config concretize --fresh; then
echo -e "\nERROR: The spack concretize for environment \"${CP2K_ENV}\" failed"
${EXIT_CMD} 1
fi
${EXIT_CMD} 1
fi
spack find -c
# Create spack makefile for all dependencies
if ! spack -e "${CP2K_ENV}" env depfile -o spack_makefile; then
echo "ERROR: The creation of the spack makefile failed"