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Fix logic for dependency between deepmd and libtorch

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This commit is contained in:
Matthias Krack 2026-03-27 23:32:53 +01:00
parent 1acfce1e18
commit d5892a0e67
1 changed files with 20 additions and 5 deletions
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25
make_cp2k.sh
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@ -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 ###