diff --git a/make_cp2k.sh b/make_cp2k.sh index 3328f1125a..3b4450f4e0 100755 --- a/make_cp2k.sh +++ b/make_cp2k.sh @@ -303,11 +303,13 @@ while [[ $# -gt 0 ]]; do cosma | dftd4 | elpa | greenx | hdf5 | libsmeagol | libxc | pexsi | plumed | spglib | tblite | trexio) SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}" ;; - deepmd | libtorch) - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DEEPMD=${ON_OFF}" - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBTORCH=${ON_OFF}" + deepmd) SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}kit@/ ${SUBST}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}" + if [[ "${ON_OFF}" == "ON" ]]; then + # DeePMD-kit requires libtorch + CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBTORCH=${ON_OFF}" + SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}" + fi ;; dlaf) SED_PATTERN_LIST+=" -e '/\s*-\s+\"dla-future.*@/ ${SUBST}" @@ -318,6 +320,14 @@ while [[ $# -gt 0 ]]; do libint2) SED_PATTERN_LIST+=" -e '/\s*-\s+\"libint@/ ${SUBST}" ;; + libtorch) + SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}" + if [[ "${ON_OFF}" == "OFF" ]]; then + # DeePMD-kit requires libtorch + CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DEEPMD=${ON_OFF}" + SED_PATTERN_LIST+=" -e '/\s*-\s+\"deepmdkit@/ ${SUBST}" + fi + ;; libxsmm) SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}" if [[ "${ON_OFF}" == "OFF" ]]; then @@ -837,7 +847,12 @@ else fi export CMAKE_CUDA_FLAGS -((VERBOSE > 0)) && ulimit -a +# Retrieve and print available resources +free -h +echo "" +ulimit -c 0 -s unlimited +ulimit -a +echo "" ### Build CP2K dependencies with Spack if needed or requested ###