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patch patch_lammps.sh to include *so #321

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patch patch_lammps.sh to include *so #321

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30 changes: 28 additions & 2 deletions sevenn/pair_e3gnn/patch_lammps.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -138,8 +138,34 @@ optional_rpaths=()

if [ "$enable_flashTP" -eq 1 ]; then
optional_libs+=(" \${CMAKE_CURRENT_LIST_DIR}/flashTP/libflashtp_large_kernel_lammps.so")
optional_rpaths+=("\${CMAKE_CURRENT_LIST_DIR}/flashTP")
mkdir -p $lammps_root/cmake/flashTP && cp $flashTP_so $lammps_root/cmake/flashTP/libflashtp_large_kernel_lammps.so && echo "[FlashTP] flashTP so file copied"
flashTP_original_dir="$(dirname "$flashTP_so")"
mkdir -p $lammps_root/cmake/flashTP
cp $flashTP_so $lammps_root/cmake/flashTP/libflashtp_large_kernel_lammps.so && echo "[FlashTP] flashTP so file copied"
# Copy all companion .so files from the original flashTP package dir (e.g. flashtp_large_core*.so)
# and the torch runtime libs that libflashtp depends on, into cmake/flashTP/.
# cmake/flashTP/ is already in lmp's RUNPATH (from the full-path link above), so the loader
# finds everything there without any extra RPATH or LD_LIBRARY_PATH.
for _so in "$flashTP_original_dir"/*.so; do
[ -f "$_so" ] || continue
_name=$(basename "$_so")
[ "$_name" = "libflashtp_large_kernel_lammps.so" ] && continue # already copied
cp "$_so" "$lammps_root/cmake/flashTP/$_name" \
&& echo "[FlashTP] Copied $_name from $flashTP_original_dir"
done

torch_lib_dir=$(python -c "import torch, os; print(os.path.join(os.path.dirname(torch.__file__), 'lib'))" 2>/dev/null)
if [ -n "$torch_lib_dir" ]; then
for _so in libtorch_python.so libshm.so; do
if [ -f "$torch_lib_dir/$_so" ]; then
cp "$torch_lib_dir/$_so" "$lammps_root/cmake/flashTP/$_so" \
&& echo "[FlashTP] Copied $_so from $torch_lib_dir"
else
echo "[FlashTP] Warning: $_so not found in $torch_lib_dir"
fi
done
else
echo "[FlashTP] Warning: torch not importable — libtorch_python.so/libshm.so may be missing at runtime"
fi
fi

if [ "$enable_oeq" -eq 1 ]; then
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