FlashTP + LAMMPS compile error

[Jaesun0912]

Following the description of the readthedocs, flashtp + lammps compilation gives error by:

/usr/bin/ld: warning: flashtp_large_core.cpython-312-x86_64-linux-gnu.so, needed by /path/to/lammps/cmake/flashTP/libflashtp_large_kernel_lammps.so, not found (try using -rpath or -rpath-link)

It may be solved by

1. appending LD_LIBRARY_PATH for /path/to/flashTP/build/lib***/flashTP_e3nn/
2. setting flags at cmake: -DCMAKE_EXE_LINKER_FLAGS="-Wl,-rpath,/path/to/flashTP/build/lib***/flashTP_e3nn/"
3. adding some configurations at CMakeLists.txt while sevenn_patch_lammps

I'm not 100% sure that this issue is dependent on which virtual environment is used (conda, venv, ...) or some complex environment setting in bashrc, thus this might not be reproduced in other "clean and proper" setups.
Although, it would be informational if this is provided in the installation guide.

[YutackPark]

SevenNet/sevenn/pair_e3gnn/patch_lammps.sh

Lines 139 to 167 in 3c7ed9c

	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 $lammps_root/cmake/flashTP/libflashtp_large_kernel_lammps.so && echo "[FlashTP] flashTP so file copied"
	fi
	if [ "$enable_oeq" -eq 1 ]; then
	optional_libs+=(" \${CMAKE_CURRENT_LIST_DIR}/oeq/liboeq_stable_cuda_aoti.so")
	optional_rpaths+=("\${CMAKE_CURRENT_LIST_DIR}/oeq")
	mkdir -p $lammps_root/cmake/oeq && cp $oeq_so $lammps_root/cmake/oeq/liboeq_stable_cuda_aoti.so && echo "[OEQ] oeq so file copied"
	fi
	if [ ${#optional_libs[@]} -gt 0 ]; then
	rpath_joined=$(IFS=';'; echo "${optional_rpaths[*]}")
	{
	echo ""
	echo "find_package(Python3 REQUIRED COMPONENTS Development)"
	echo "target_link_libraries(lammps PUBLIC -Wl,--no-as-needed"
	for lib in "${optional_libs[@]}"; do
	echo "$lib"
	done
	echo " Python3::Python"
	echo ")"
	echo "set_property(TARGET lammps APPEND PROPERTY"
	echo " BUILD_RPATH \"$rpath_joined\""
	echo ")"
	} >> $lammps_root/cmake/CMakeLists.txt
	echo "[Optional] CMakeLists.txt is patched"
	fi

Could you update above and raises a PR? All required steps can be provided from this script.

[Jaesun0912]

I raise PR (#321)
I changed patch_lammps.sh so that it now includes some flash and torch related .so files in the cmake.
I found that copying flash related .so files is sufficient for compilation, but in actual lammps run with binary, torch *so file should also be included. In this way, I can bypass setting $LD_LIBRARY_PATH.
I'd also tried adding path to library like -rpath in CMakeLists.txt, but it seems not working.
This behavior is not shown when --enable_flash is not used.
Any better idea?