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Spack: Disable standalone dftd4 when tblite is enabled

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Growl 2026-03-28 01:38:11 +08:00 • committed by Matthias Krack
parent 0498dc7f2d
commit 8a6febacc1
1 changed files with 10 additions and 3 deletions
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13
make_cp2k.sh
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@ -246,7 +246,7 @@ while [[ $# -gt 0 ]]; do
case "${CP2K_VERSION}" in
ssmp-static)
CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON"
for package in dftd4 libint2 libxc libxsmm spglib vori tblite; do
for package in libint2 libxc libxsmm spglib vori tblite; do
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=ON"
done
for package in ace deepmd greenx hdf5 libtorch pexsi trexio; do
@ -281,7 +281,7 @@ while [[ $# -gt 0 ]]; do
case "${2,,}" in
all)
CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=${ON_OFF}"
for package in adios2 cosma deepmdkit dftd4 dla-future dla-future-fortran \
for package in adios2 cosma deepmdkit dla-future dla-future-fortran \
elpa greenx hdf5 libfabric libint libvdwxc libsmeagol libvori libxc \
libxsmm mimic-mcl openpmd-api pace pexsi plumed py-torch sirius spfft \
spglib spla tblite trexio; do
@ -300,7 +300,7 @@ while [[ $# -gt 0 ]]; do
ace)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"p${2,,}@/ ${SUBST}"
;;
cosma | dftd4 | elpa | greenx | hdf5 | libsmeagol | libxc | pexsi | plumed | spglib | tblite | trexio)
cosma | dftd4 | elpa | greenx | hdf5 | libsmeagol | libxc | pexsi | plumed | spglib | trexio)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}"
;;
deepmd | libtorch)
@ -334,6 +334,13 @@ while [[ $# -gt 0 ]]; do
vori)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"lib${2,,}@/ ${SUBST}"
;;
tblite)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}"
if [[ "${ON_OFF}" == "ON" ]]; then
echo "INFO: Enabling tblite. Automatically disabling standalone dftd4 to avoid potential conflicts."
SED_PATTERN_LIST+=" -e '/\s*-\s+\"dftd4@/ s/^ /#/'"
fi
;;
esac
;;
libvdwxc | spfft | spla | sirius)