$ git clone git@github.com:lhycms/MaterSDK.git $ cd matersdk $ pip install .

# Step 1. $ mkdir <your_path_lammps>/lammps/src/MATERSDK $ cd <your_path_lammps>/lammps/src/MATERSDK # Step 2. $ cp <your_path_to_matersdk>/matersdk/source ./. $ cp <your_path_to_matersdk>/matersdk/cmake ./. $ ls . source cmake LICENSE $ vim <your_path_to_lammps>/src/MATERSDK/source/CMakeLiest.txt ### Modify the path of MATERSDK add_subdirectory("<your_path_to_lammps>/src/MATERSDK/source/ext/googletest-main") $ cd vim <your_path_to_lammps>/src/MATERSDK/source/build; cmake -DBUILD_TEST=1 -DTORCH_OP=1 ..; make # Step 3.  $ vim <your_path_to_lammps>/cmake/CMakeLists.txt ### Add content below to CMakeLists.txt include("<your_path_to_lammps>/src/MATERSDK/cmake/matersdk.cmake") ### matersdk include_directories(${MATESDK_INCLUDE_DIRS}) ### matesdk # Link libraries of matersdk to lammps.so/lammps.a add_library(lammps ${ALL_SOURCES}) ### matersdk target_link_libraries(lammps PUBLIC ${MATERSDK_LIBRARIES}) ### matersdk # Step 4.  $ cd <your_path_to_lammps>/build $ cmake ../cmake -- +++ MATERSDK_DIR : /data/home/liuhanyu/hyliu/code1/lammps_gpu/src/MATERSDK -- +++ MATERSDK_INCLUDE_DIRS : /data/home/liuhanyu/hyliu/code1/lammps_gpu/src/MATERSDK/source/include;/data/home/liuhanyu/hyliu/code1/lammps_gpu/src/MATERSDK/source/core/include;/data/home/liuhanyu/hyliu/code1/lammps_gpu/src/MATERSDK/source/matersdk/io/publicLayer/include;/data/home/liuhanyu/hyliu/code1/lammps_gpu/src/MATERSDK/source/matersdk/feature/deepmd/include -- +++ MATERSDK_LIBRARIES : /data/home/liuhanyu/hyliu/code1/lammps_gpu/src/MATERSDK/source/build/lib/matersdk/feature/deepmd/se4pw_op