pd: add CPP inference with LAMMPS

.pre-commit-config.yaml

@@ -7,7 +7,7 @@ repos:
       - id: trailing-whitespace
         exclude: "^.+\\.pbtxt$"
       - id: end-of-file-fixer
-        exclude: "^.+\\.pbtxt$"
+        exclude: "^.+\\.pbtxt$|deeppot_sea\\.json$"
       - id: check-yaml
       - id: check-json
       - id: check-added-large-files
@@ -63,7 +63,7 @@ repos:
     rev: v19.1.4
     hooks:
       - id: clang-format
-        exclude: ^(source/3rdparty|source/lib/src/gpu/cudart/.+\.inc|.+\.ipynb$)
+        exclude: ^(source/3rdparty|source/lib/src/gpu/cudart/.+\.inc|.+\.ipynb$|.+\.json$)
   # markdown, yaml, CSS, javascript
   - repo: https://github.com/pre-commit/mirrors-prettier
     rev: v4.0.0-alpha.8

deepmd/pd/utils/serialization.py

@@ -1,5 +1,4 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
-import json
 
 import paddle
 
@@ -38,7 +37,7 @@ def deserialize_to_file(model_file: str, data: dict) -> None:
         raise ValueError("Paddle backend only supports converting .json file")
     model = BaseModel.deserialize(data["model"])
     # JIT will happy in this way...
-    model.model_def_script = json.dumps(data["model_def_script"])
+    # model.model_def_script = json.dumps(data["model_def_script"])
     if "min_nbor_dist" in data.get("@variables", {}):
         model.min_nbor_dist = float(data["@variables"]["min_nbor_dist"])
     # model = paddle.jit.to_static(model)
@@ -49,7 +48,20 @@ def deserialize_to_file(model_file: str, data: dict) -> None:
             "FLAGS_enable_pir_api": 1,
         }
     )
+    from paddle.static import (
+        InputSpec,
+    )
+
+    jit_model = paddle.jit.to_static(
+        model.forward_lower,
+        full_graph=True,
+        input_spec=[
+            InputSpec([-1, -1, 3], dtype="float64", name="coord"),
+            InputSpec([-1, -1], dtype="int32", name="atype"),
+            InputSpec([-1, -1, -1], dtype="int32", name="nlist"),
+        ],
+    )
     paddle.jit.save(
-        model,
+        jit_model,
         model_file.split(".json")[0],
     )

source/CMakeLists.txt

@@ -9,6 +9,7 @@ if(ENABLE_TENSORFLOW)
   # JAX requires TF C interface, contained in TF C++ library
   set(ENABLE_JAX ON)
 endif()
+option(ENABLE_PADDLE "Enable Paddle interface" OFF)
 option(BUILD_TESTING "Build test and enable coverage" OFF)
 set(DEEPMD_C_ROOT
     ""
@@ -26,6 +27,58 @@ if(NOT DEEPMD_C_ROOT)
   set_if_higher(CMAKE_CXX_STANDARD 14)
 endif()
 
+if(ENABLE_PADDLE)
+  if(NOT DEFINED PADDLE_INFERENCE_DIR)
+    # message( FATAL_ERROR "Make sure PADDLE_INFERENCE_DIR is set when
+    # ENABLE_PADDLE=ON")
+    message(STATUS "PADDLE_INFERENCE_DIR is not defined. Downloading...")
+    set(DOWNLOAD_URL
+        "https://paddle-qa.bj.bcebos.com/paddle-pipeline/GITHUB_Docker_Compile_Test_Cuda118_cudnn860_Trt8531_D1/ce51e82e84fc97e0a55a162037f1554746159cad/paddle_inference.tgz"
+    )
+    set(TGZ_FILE "${CMAKE_BINARY_DIR}/paddle_inference.tgz")
+    set(EXTRACTED_DIR "${CMAKE_BINARY_DIR}/paddle_inference_install_dir")
+    file(DOWNLOAD ${DOWNLOAD_URL} ${TGZ_FILE})
+    message(STATUS "Downloading finished, extracting...")
+    execute_process(COMMAND ${CMAKE_COMMAND} -E tar -xzvf ${TGZ_FILE}
+                    OUTPUT_QUIET)
+    file(REMOVE ${TGZ_FILE})
+    set(PADDLE_INFERENCE_DIR
+        ${EXTRACTED_DIR}
+        CACHE PATH
+              "Path to 'paddle_inference_install_dir' or 'paddle_inference'")
+  else()
+    message(
+      STATUS "PADDLE_INFERENCE_DIR is already defined: ${PADDLE_INFERENCE_DIR}")
+  endif()
+
+  message(STATUS "Final PADDLE_INFERENCE_DIR is set to ${PADDLE_INFERENCE_DIR}")
+
+  set(PADDLE_INFERENCE_DIR
+      ${PADDLE_INFERENCE_DIR}
+      CACHE PATH "Path to 'paddle_inference_install_dir' or 'paddle_inference'")
+
+  # used in api_cc
+  set(PADDLE_LIBRARIES
+      "${PADDLE_INFERENCE_DIR}/paddle/lib/libpaddle_inference.so"
+      CACHE PATH "Path to libpaddle_inference.so")
+
+  include_directories("${PADDLE_INFERENCE_DIR}/")
+  set(PADDLE_LIB_THIRD_PARTY_PATH
+      "${PADDLE_INFERENCE_DIR}/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("${PADDLE_INFERENCE_DIR}/paddle/lib")
+  # if (USE_ROCM_TOOLKIT) add_definitions(-D_GLIBCXX_USE_CXX11_ABI=1) endif()
+endif(ENABLE_PADDLE)
+
 if(BUILD_TESTING)
   enable_testing()
   add_subdirectory(${CMAKE_SOURCE_DIR}/cmake/coverage_config coverage_config)
@@ -279,9 +332,13 @@ if(NOT DEEPMD_C_ROOT)
   if(ENABLE_JAX)
     message(STATUS "- JAX")
   endif()
+  if(ENABLE_PADDLE)
+    message(STATUS "- Paddle")
+  endif()
   if(NOT ENABLE_TENSORFLOW
      AND NOT ENABLE_PYTORCH
      AND NOT ENABLE_JAX
+     AND NOT ENABLE_PADDLE
      AND NOT BUILD_PY_IF)
     message(FATAL_ERROR "No backend is enabled.")
   endif()

source/api_cc/CMakeLists.txt

@@ -27,6 +27,14 @@ if(ENABLE_JAX)
   target_link_libraries(${libname} PRIVATE TensorFlow::tensorflow_c)
   target_compile_definitions(${libname} PRIVATE BUILD_JAX)
 endif()
+if(ENABLE_PADDLE AND NOT BUILD_PY_IF)
+  target_link_libraries(${libname} PUBLIC "${PADDLE_LIBRARIES}")
+  target_compile_definitions(${libname} PUBLIC BUILD_PADDLE)
+  if(DP_VARIANT STREQUAL "rocm")
+    target_link_libraries(${libname}
+                          PUBLIC "${hip_LIB_INSTALL_DIR}/libgalaxyhip.so")
+  endif()
+endif()
 
 target_include_directories(
   ${libname}