update CMAKE code(WIP)

source/CMakeLists.txt

@@ -129,6 +129,125 @@ if(WITH_GPU)
   endif()
 endif()
 
+macro(safe_set_static_flag)
+  foreach(flag_var
+          CMAKE_CXX_FLAGS CMAKE_CXX_FLAGS_DEBUG CMAKE_CXX_FLAGS_RELEASE
+          CMAKE_CXX_FLAGS_MINSIZEREL CMAKE_CXX_FLAGS_RELWITHDEBINFO)
+    if(${flag_var} MATCHES "/MD")
+      string(REGEX REPLACE "/MD" "/MT" ${flag_var} "${${flag_var}}")
+    endif(${flag_var} MATCHES "/MD")
+  endforeach(flag_var)
+endmacro()
+
+if(NOT DEFINED PADDLE_LIB)
+  message(
+    FATAL_ERROR "please set PADDLE_LIB with -DPADDLE_LIB=/path/paddle/lib")
+endif()
+set(PADDLE_LIB
+    ${PADDLE_LIB}
+    CACHE PATH "/path/paddle/lib")
+
+include_directories("${PADDLE_LIB}/")
+set(PADDLE_LIB_THIRD_PARTY_PATH "${PADDLE_LIB}/third_party/install/")
+
+include_directories("${PADDLE_LIB_THIRD_PARTY_PATH}protobuf/include")
+include_directories("${PADDLE_LIB_THIRD_PARTY_PATH}glog/include")
+include_directories("${PADDLE_LIB_THIRD_PARTY_PATH}gflags/include")
+include_directories("${PADDLE_LIB_THIRD_PARTY_PATH}xxhash/include")
+
+link_directories("${PADDLE_LIB_THIRD_PARTY_PATH}protobuf/lib")
+link_directories("${PADDLE_LIB_THIRD_PARTY_PATH}glog/lib")
+link_directories("${PADDLE_LIB_THIRD_PARTY_PATH}gflags/lib")
+link_directories("${PADDLE_LIB_THIRD_PARTY_PATH}xxhash/lib")
+link_directories("${PADDLE_LIB}/paddle/lib")
+
+# add custom operators
+option(USE_TENSORRT "Compile demo with TensorRT." OFF)
+
+if(WITH_GPU)
+  if(NOT WIN32)
+    set(CUDA_LIB
+        "/usr/local/cuda/lib64/"
+        CACHE STRING "CUDA Library")
+  else()
+    if(CUDA_LIB STREQUAL "")
+      set(CUDA_LIB
+          "C:\\Program\ Files\\NVIDIA GPU Computing Toolkit\\CUDA\\v8.0\\lib\\x64"
+      )
+    endif()
+  endif(NOT WIN32)
+endif()
+
+if(NOT WIN32)
+  if(USE_TENSORRT AND WITH_GPU)
+    include_directories("${TENSORRT_INCLUDE_DIR}")
+    link_directories("${TENSORRT_LIB_DIR}")
+  endif()
+endif(NOT WIN32)
+
+if(WITH_STATIC_LIB)
+  set(DEPS
+      ${PADDLE_LIB}/paddle/lib/libpaddle_inference${CMAKE_STATIC_LIBRARY_SUFFIX}
+  )
+else()
+  if(WIN32)
+    set(DEPS
+        ${PADDLE_LIB}/paddle/lib/libpaddle_inference${CMAKE_STATIC_LIBRARY_SUFFIX}
+    )
+  else()
+    set(DEPS
+        ${PADDLE_LIB}/paddle/lib/libpaddle_inference${CMAKE_SHARED_LIBRARY_SUFFIX}
+    )
+  endif()
+endif()
+
+if(NOT WIN32)
+  set(EXTERNAL_LIB "-lrt -ldl -lpthread")
+  set(DEPS
+      ${DEPS}
+      ${MATH_LIB}
+      ${MKLDNN_LIB}
+      glog
+      gflags
+      protobuf
+      xxhash
+      ${EXTERNAL_LIB})
+else()
+  set(DEPS
+      ${DEPS}
+      ${MATH_LIB}
+      ${MKLDNN_LIB}
+      glog
+      gflags_static
+      libprotobuf
+      xxhash
+      ${EXTERNAL_LIB})
+  set(DEPS ${DEPS} shlwapi.lib)
+endif(NOT WIN32)
+
+if(WITH_GPU)
+  if(NOT WIN32)
+    if(USE_TENSORRT)
+      set(DEPS ${DEPS}
+               ${TENSORRT_LIB_DIR}/libnvinfer${CMAKE_SHARED_LIBRARY_SUFFIX})
+      set(DEPS
+          ${DEPS}
+          ${TENSORRT_LIB_DIR}/libnvinfer_plugin${CMAKE_SHARED_LIBRARY_SUFFIX})
+    endif()
+    set(DEPS ${DEPS} ${CUDA_LIB}/libcudart${CMAKE_SHARED_LIBRARY_SUFFIX})
+  else()
+    if(USE_TENSORRT)
+      set(DEPS ${DEPS}
+               ${TENSORRT_LIB_DIR}/nvinfer${CMAKE_STATIC_LIBRARY_SUFFIX})
+      set(DEPS ${DEPS}
+               ${TENSORRT_LIB_DIR}/nvinfer_plugin${CMAKE_STATIC_LIBRARY_SUFFIX})
+    endif()
+    set(DEPS ${DEPS} ${CUDA_LIB}/cudart${CMAKE_STATIC_LIBRARY_SUFFIX})
+    set(DEPS ${DEPS} ${CUDA_LIB}/cublas${CMAKE_STATIC_LIBRARY_SUFFIX})
+    set(DEPS ${DEPS} ${CUDA_LIB}/cudnn${CMAKE_STATIC_LIBRARY_SUFFIX})
+  endif()
+endif()
+
 option(BUILD_TESTING "Build test and enable converage" OFF)
 set(DEEPMD_C_ROOT
     ""

source/api_cc/CMakeLists.txt

@@ -23,6 +23,13 @@ if(ENABLE_PYTORCH
   target_link_libraries(${libname} PRIVATE "${TORCH_LIBRARIES}")
   target_compile_definitions(${libname} PRIVATE BUILD_PYTORCH)
 endif()
+if(ENABLE_PADDLE
+   AND "${OP_CXX_ABI_PT}" EQUAL "${OP_CXX_ABI}"
+       # LAMMPS and i-PI in the Python package are not ready - needs more work
+   AND NOT BUILD_PY_IF)
+  target_link_libraries(${libname} PRIVATE "${PADDLE_LIBRARIES}")
+  target_compile_definitions(${libname} PRIVATE BUILD_PADDLE)
+endif()
 
 target_include_directories(
   ${libname}

source/api_cc/src/DeepPot.cc

@@ -34,7 +34,7 @@ DeepPot::~DeepPot() {}
 void DeepPot::init(const std::string& model,
                    const int& gpu_rank,
                    const std::string& file_content) {
-  std::cout << "**  access here" << std::endl;
+  std::cout << "****** access here" << std::endl;
   if (inited) {
     std::cerr << "WARNING: deepmd-kit should not be initialized twice, do "
                  "nothing at the second call of initializer"
@@ -46,6 +46,7 @@ void DeepPot::init(const std::string& model,
     backend = deepmd::DPBackend::PyTorch;
   } else if (model.length() >= 3 && model.substr(model.length() - 3) == ".pb") {
     backend = deepmd::DPBackend::TensorFlow;
+  // } else if (model.length() >= 3 && (model.substr(model.length() - 5) == ".json" || model.substr(model.length() - 8) == ".pdmodel")) {
   } else if (true) {
     backend = deepmd::DPBackend::Paddle;
   } else {

source/config/CMakeLists.txt

@@ -14,6 +14,12 @@ else()
   set(ENABLE_PYTORCH 0)
 endif()
 
+if(ENABLE_PADDLE)
+  set(ENABLE_PADDLE 1)
+else()
+  set(ENABLE_PADDLE 0)
+endif()
+
 configure_file("run_config.ini" "${CMAKE_CURRENT_BINARY_DIR}/run_config.ini"
                @ONLY)
 

source/lmp/plugin/CMakeLists.txt

@@ -9,10 +9,8 @@ if(DEFINED LAMMPS_SOURCE_ROOT OR DEFINED LAMMPS_VERSION)
       GIT_REPOSITORY https://github.com/lammps/lammps
       GIT_TAG ${LAMMPS_VERSION})
     FetchContent_GetProperties(lammps_download)
-    if(NOT lammps_download_POPULATED)
-      FetchContent_Populate(lammps_download)
-      set(LAMMPS_SOURCE_ROOT ${lammps_download_SOURCE_DIR})
-    endif()
+    # if(NOT lammps_download_POPULATED) FetchContent_Populate(lammps_download)
+    # set(LAMMPS_SOURCE_ROOT ${lammps_download_SOURCE_DIR}) endif()
   endif()
   set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_ROOT}/src)
   message(STATUS "LAMMPS_HEADER_DIR is ${LAMMPS_HEADER_DIR}")