diff --git a/make_cp2k.sh b/make_cp2k.sh index bd37a9ef45..bb7e3c51e0 100755 --- a/make_cp2k.sh +++ b/make_cp2k.sh @@ -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)