There's no need for building libtensorflow_cc.so anymore

doc/install/install-from-source.md

@@ -180,6 +180,8 @@ One may add the following arguments to `cmake`:
 | -DROCM_ROOT=<value> | Path         | Detected automatically | The path to the ROCM toolkit directory. |
 | -DLAMMPS_VERSION_NUMBER=<value> | Number         | `20220723` | Only neccessary for LAMMPS built-in mode. The version number of LAMMPS (yyyymmdd). LAMMPS 29Oct2020 (20201029) or later is supported. |
 | -DLAMMPS_SOURCE_ROOT=<value> | Path         | - | Only neccessary for LAMMPS plugin mode. The path to the [LAMMPS source code](install-lammps.md). LAMMPS 8Apr2021 or later is supported. If not assigned, the plugin mode will not be enabled. |
+| -DUSE_TF_PYTHON_LIBS=<value> | `TRUE` or `FALSE` | `FALSE`       | If `TRUE`, Build C++ interface with TensorFlow's Python libraries(TensorFlow's Python Interface is required). And there's no need for building TensorFlow's C++ interface.|
+
 
 If the cmake has been executed successfully, then run the following make commands to build the package:  
 ```bash

setup.py

@@ -83,13 +83,13 @@
     # setuptools will re-find tensorflow after installing setup_requires
     tf_install_dir = None
 
-# add cmake as a build requirement if cmake>3.7 is not installed
+# add cmake as a build requirement if cmake>3.12 is not installed
 try:
     cmake_version = get_cmake_version()
 except SKBuildError:
     setup_requires.append("cmake")
 else:
-    if cmake_version in SpecifierSet("<3.7"):
+    if cmake_version in SpecifierSet("<3.12"):
         setup_requires.append("cmake")
 
 Path("deepmd").mkdir(exist_ok=True)

source/CMakeLists.txt

@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.7)
+cmake_minimum_required(VERSION 3.12)
 project(DeePMD)
 
 # build cpp or python interfaces
@@ -74,6 +74,12 @@ else()
   message(STATUS "Will not build AMD GPU support")  
 endif (USE_ROCM_TOOLKIT)
 
+set(DEEPMD_SOURCE_DIR ${PROJECT_SOURCE_DIR}/..)
+
+# setup tensorflow libraries by python
+if (USE_TF_PYTHON_LIBS)
+  find_package (Python COMPONENTS Interpreter Development REQUIRED)
+endif(USE_TF_PYTHON_LIBS)
 
 # find tensorflow, I need tf abi info
 find_package(tensorflow REQUIRED)
@@ -142,6 +148,9 @@ else ()
   message (STATUS "Set GLIBCXX_USE_CXX_ABI=1 when compiling ops")
 endif ()
 
+# set _GLIBCXX_USE_CXX11_ABI flag globally
+add_definitions(-D_GLIBCXX_USE_CXX11_ABI=${OP_CXX_ABI})
+
 # define USE_TTM
 if (NOT DEFINED USE_TTM)
   set(USE_TTM FALSE)
@@ -201,7 +210,7 @@ if (BUILD_CPP_IF)
   add_subdirectory (api_cc/)
   add_subdirectory (lmp/)
   if (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 4.8)
-#   add_subdirectory (md/)
+    # add_subdirectory (md/)
     add_subdirectory (ipi/)
     add_subdirectory (gmx/)
   endif ()

source/api_cc/CMakeLists.txt

@@ -20,6 +20,11 @@ target_link_libraries (${libname} PUBLIC ${LIB_DEEPMD}	${TensorFlow_LIBRARY} ${T
 target_include_directories(${libname} PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}/include ${CMAKE_CURRENT_BINARY_DIR})
 target_include_directories(${libname} PRIVATE ${TensorFlow_INCLUDE_DIRS})
 
+# link: libpython3.x.so
+if (USE_TF_PYTHON_LIBS)
+  target_link_libraries (${libname} PUBLIC ${Python_LIBRARIES})
+endif(USE_TF_PYTHON_LIBS)
+
 set_target_properties(
   ${libname} 
   PROPERTIES 

source/api_cc/tests/CMakeLists.txt

@@ -8,6 +8,40 @@ add_definitions ("-DHIGH_PREC")
 
 enable_testing()
 
+set(DEEPMD_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../..)
+list (APPEND CMAKE_MODULE_PATH ${DEEPMD_SOURCE_DIR}/source/cmake/)
+
+# setup tensorflow libraries by python
+if (USE_TF_PYTHON_LIBS)
+  set(DEEPMD_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../..)
+  find_package (Python COMPONENTS Interpreter Development REQUIRED)
+  # find tensorflow, I need tf abi info
+  find_package(tensorflow REQUIRED)
+  # auto op_cxx_abi
+  try_run(
+    CPP_CXX_ABI_RUN_RESULT_VAR CPP_CXX_ABI_COMPILE_RESULT_VAR
+    ${CMAKE_CURRENT_BINARY_DIR}/tf_cxx_abi
+    "${DEEPMD_SOURCE_DIR}/source/cmake/tf_cxx_abi.cpp"
+    LINK_LIBRARIES ${TensorFlowFramework_LIBRARY}
+    CMAKE_FLAGS "-DINCLUDE_DIRECTORIES:STRING=${TensorFlow_INCLUDE_DIRS}"
+    RUN_OUTPUT_VARIABLE CPP_CXX_ABI
+    COMPILE_OUTPUT_VARIABLE CPP_CXX_ABI_COMPILE_OUTPUT_VAR
+  )
+  if (NOT ${CPP_CXX_ABI_COMPILE_RESULT_VAR})
+    message(FATAL_ERROR "Failed to compile: \n ${CPP_CXX_ABI_COMPILE_OUTPUT_VAR}" )
+  endif()
+  if (NOT ${CPP_CXX_ABI_RUN_RESULT_VAR} EQUAL "0")
+    message(FATAL_ERROR "Failed to run, return code: ${CPP_CXX_ABI}" )
+  endif()
+  if (DEFINED PY_CXX_ABI)
+    if (NOT (${CPP_CXX_ABI} EQUAL ${PY_CXX_ABI}))
+	    message (WARNNING "NOT consistent CXX_ABIs: python interface of tf uses ${PY_CXX_ABI}, while c++ interface of tf uses ${CPP_CXX_ABI}, we follow c++ interface ")
+    endif()
+  endif()
+  set(OP_CXX_ABI ${CPP_CXX_ABI})
+  message (STATUS "Automatically determined OP_CXX_ABI=${OP_CXX_ABI} ")
+  add_definitions(-D_GLIBCXX_USE_CXX11_ABI=${OP_CXX_ABI})
+endif(USE_TF_PYTHON_LIBS)
 
 # model version
 file(READ ${PROJECT_SOURCE_DIR}/../../config/MODEL_VER MODEL_VERSION)
@@ -36,12 +70,15 @@ configure_file(
   @ONLY
 )
 
+if (USE_TF_PYTHON_LIBS)
+  target_link_libraries (${apiname} PUBLIC ${Python_LIBRARIES})
+endif()
+
 set(opname "deepmd_op")
 set(OP_BASE_DIR ${CMAKE_SOURCE_DIR}/../../op)
 # file(GLOB OP_SRC ${OP_BASE_DIR}/*.cc)
 file(GLOB OP_SRC ${OP_BASE_DIR}/custom_op.cc ${OP_BASE_DIR}/prod_force.cc ${OP_BASE_DIR}/prod_virial.cc ${OP_BASE_DIR}/descrpt.cc ${OP_BASE_DIR}/descrpt_se_a_ef.cc ${OP_BASE_DIR}/descrpt_se_a_ef.cc ${OP_BASE_DIR}/descrpt_se_a_ef_para.cc ${OP_BASE_DIR}/descrpt_se_a_ef_vert.cc ${OP_BASE_DIR}/pair_tab.cc ${OP_BASE_DIR}/prod_force_multi_device.cc ${OP_BASE_DIR}/prod_virial_multi_device.cc ${OP_BASE_DIR}/soft_min.cc ${OP_BASE_DIR}/soft_min_force.cc ${OP_BASE_DIR}/soft_min_virial.cc ${OP_BASE_DIR}/ewald_recp.cc ${OP_BASE_DIR}/gelu_multi_device.cc ${OP_BASE_DIR}/map_aparam.cc ${OP_BASE_DIR}/neighbor_stat.cc ${OP_BASE_DIR}/unaggregated_grad.cc ${OP_BASE_DIR}/tabulate_multi_device.cc ${OP_BASE_DIR}/prod_env_mat_multi_device.cc)
 
-list (APPEND CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/../../cmake/)
 find_package(tensorflow REQUIRED)
 if (TENSORFLOW_VERSION GREATER_EQUAL 2.7)
   set (CMAKE_CXX_STANDARD 14)
@@ -71,6 +108,7 @@ if (USE_CUDA_TOOLKIT)
   message(STATUS "Found CUDA in ${CUDA_TOOLKIT_ROOT_DIR}, build nv GPU support")
   include_directories(${CUDA_INCLUDE_DIRS})
   add_subdirectory(${LIB_BASE_DIR}/src/cuda cuda_binary_dir)
+  target_link_libraries(${opname} PUBLIC deepmd_op_cuda)
 else()
   message(STATUS "Will not build nv GPU support")
 endif(USE_CUDA_TOOLKIT)
@@ -82,6 +120,7 @@ if (USE_ROCM_TOOLKIT)
   add_compile_definitions(__HIP_PLATFORM_HCC__)
   include_directories(${ROCM_INCLUDE_DIRS})
   add_subdirectory(${LIB_BASE_DIR}/src/rocm rocm_binary_dir)
+  target_link_libraries(${opname} PUBLIC deepmd_op_rocm)
 else()
   message(STATUS "Will not build AMD GPU support")
 endif (USE_ROCM_TOOLKIT)
@@ -101,13 +140,7 @@ else()
   target_link_libraries(coverage_config INTERFACE --coverage)
 endif()
 
-if (USE_CUDA_TOOLKIT)
-  target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} pthread ${TensorFlow_LIBRARY} rt deepmd_op_cuda coverage_config)
-elseif(USE_ROCM_TOOLKIT)
-  target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} pthread ${TensorFlow_LIBRARY} rt deepmd_op_rocm coverage_config)
-else()
-  target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} pthread ${TensorFlow_LIBRARY} rt coverage_config)
-endif()
+target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} pthread ${TensorFlow_LIBRARY} rt coverage_config)
 
 add_test( runUnitTests runUnitTests )
 

source/cmake/Findtensorflow.cmake

@@ -29,6 +29,18 @@ if (BUILD_CPP_IF AND INSTALL_TENSORFLOW)
 	  )
 endif ()
 
+if (BUILD_CPP_IF AND USE_TF_PYTHON_LIBS)
+  # Here we try to install libtensorflow_cc.so as well as libtensorflow_framework.so using libs within the python site-package tensorflow folder.
+
+  if (NOT DEFINED TENSORFLOW_ROOT)
+    set (TENSORFLOW_ROOT ${CMAKE_INSTALL_PREFIX})
+  endif ()
+  # execute install script
+  execute_process(
+    COMMAND sh ${DEEPMD_SOURCE_DIR}/source/install/install_tf.sh ${Python_SITELIB} ${TENSORFLOW_ROOT}
+    )
+endif ()
+
 if(DEFINED TENSORFLOW_ROOT)
   string(REPLACE "lib64" "lib" TENSORFLOW_ROOT_NO64 ${TENSORFLOW_ROOT})
 endif(DEFINED TENSORFLOW_ROOT)

source/install/install_tf.sh

@@ -0,0 +1,39 @@
+set -e
+
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+if [ ! $# -eq 2  ];then
+  echo "${SCRIPT_PATH}: Params error, installation of tensorflow libraries failed!"
+  exit 1
+fi
+
+PYTHON_SITE_PACKAGE_PATH=$(realpath -s $1)
+TENSORFLOW_ROOT=$(realpath -s $2)
+TF_INSTALL_PATH=${PYTHON_SITE_PACKAGE_PATH}/tensorflow
+
+if [ ! -d ${TF_INSTALL_PATH}  ];then
+  echo "${SCRIPT_PATH}: ${TF_INSTALL_PATH}, TensorFlow not found!"
+  exit 1
+fi
+
+#----------------------------------------
+# check if the installation folders exist
+#----------------------------------------
+if [ ! -d ${TENSORFLOW_ROOT}  ];then
+  mkdir ${TENSORFLOW_ROOT}
+fi
+if [ ! -d ${TENSORFLOW_ROOT}/include  ];then
+  mkdir ${TENSORFLOW_ROOT}/include
+fi
+if [ ! -d ${TENSORFLOW_ROOT}/lib  ];then
+  mkdir ${TENSORFLOW_ROOT}/lib
+fi
+
+#----------------------------------------
+# install the TF libraries
+#----------------------------------------
+cp -r ${TF_INSTALL_PATH}/include ${TENSORFLOW_ROOT}
+cp ${TF_INSTALL_PATH}/libtensorflow_framework.so* ${TENSORFLOW_ROOT}/lib
+cp ${TF_INSTALL_PATH}/python/_pywrap_tensorflow_internal.so ${TENSORFLOW_ROOT}/lib
+ln -s ${TENSORFLOW_ROOT}/lib/libtensorflow_framework.so* ${TENSORFLOW_ROOT}/lib/libtensorflow_framework.so
+ln -s ${TENSORFLOW_ROOT}/lib/_pywrap_tensorflow_internal.so ${TENSORFLOW_ROOT}/lib/libtensorflow_cc.so
+

source/lmp/CMakeLists.txt

@@ -15,7 +15,11 @@ list (APPEND LMP_INSTALL_FILES ${LMP_SRC})
 list (APPEND LMP_INSTALL_FILES ${LMP_SHSCRIPT})
 
 function(_add_lmp_variant variant_name prec_def)
-configure_file("env.sh.in" "env${variant_name}.sh" @ONLY)
+if (USE_TF_PYTHON_LIBS)
+    configure_file("env_py.sh.in" "env${variant_name}.sh" @ONLY)
+else()
+    configure_file("env.sh.in" "env${variant_name}.sh" @ONLY)
+endif()
 endfunction()
 _add_lmp_variant("${HIGH_PREC_VARIANT}" "${HIGH_PREC_DEF}")
 _add_lmp_variant("${LOW_PREC_VARIANT}" "${LOW_PREC_DEF}")

source/lmp/env_py.sh.in

@@ -0,0 +1,13 @@
+DEEPMD_ROOT=@CMAKE_INSTALL_PREFIX@
+TENSORFLOW_INCLUDE_DIRS="@TensorFlow_INCLUDE_DIRS@"
+TENSORFLOW_LIBRARY_PATH="@TensorFlow_LIBRARY_PATH@"
+PYTHON_LIBRARY_PATH="@Python_LIBRARY_DIRS@"
+
+TF_INCLUDE_DIRS=`echo $TENSORFLOW_INCLUDE_DIRS | sed "s/;/ -I/g"`
+TF_LIBRARY_PATH=`echo $TENSORFLOW_LIBRARY_PATH | sed "s/;/ -L/g"`
+TF_RPATH=`echo $TENSORFLOW_LIBRARY_PATH | sed "s/;/ -Wl,-rpath=/g"`
+PYTHON_RPATH=`echo $PYTHON_LIBRARY_PATH | sed "s/;/ -Wl,-rpath=/g"`
+
+NNP_INC=" -D_GLIBCXX_USE_CXX11_ABI=@OP_CXX_ABI@ -std=c++@CMAKE_CXX_STANDARD@ -D@prec_def@ @TTM_DEF@ -DLAMMPS_VERSION_NUMBER=@LAMMPS_VERSION_NUMBER@ -I$TF_INCLUDE_DIRS -I$DEEPMD_ROOT/include/ "
+NNP_PATH=" -L$TF_LIBRARY_PATH -L$DEEPMD_ROOT/lib"
+NNP_LIB=" -Wl,--no-as-needed -l@LIB_DEEPMD_CC@@variant_name@ -ltensorflow_cc -ltensorflow_framework -lpython@Python_VERSION_MAJOR@.@Python_VERSION_MINOR@ -Wl,-rpath=$TF_RPATH -Wl,-rpath=$DEEPMD_ROOT/lib -Wl,-rpath=$PYTHON_RPATH "

source/op/CMakeLists.txt

@@ -2,7 +2,6 @@
 
 set(OP_LIB ${PROJECT_SOURCE_DIR}/lib/src/SimulationRegion.cpp ${PROJECT_SOURCE_DIR}/lib/src/neighbor_list.cc)
 
-set (OP_CXX_FLAG -D_GLIBCXX_USE_CXX11_ABI=${OP_CXX_ABI} )
 file(GLOB OP_SRC prod_env_mat_multi_device_nvnmd.cc map_nvnmd.cc matmul_nvnmd.cc quantize_nvnmd.cc tanh2_nvnmd.cc tanh4_nvnmd.cc custom_op.cc prod_force.cc prod_virial.cc descrpt.cc descrpt_se_a_ef.cc descrpt_se_a_ef.cc descrpt_se_a_ef_para.cc descrpt_se_a_ef_vert.cc pair_tab.cc prod_force_multi_device.cc prod_virial_multi_device.cc soft_min.cc soft_min_force.cc soft_min_virial.cc ewald_recp.cc gelu_multi_device.cc map_aparam.cc neighbor_stat.cc unaggregated_grad.cc tabulate_multi_device.cc prod_env_mat_multi_device.cc)
 file(GLOB OP_GRADS_SRC custom_op.cc prod_force_grad.cc prod_force_grad_multi_device.cc prod_virial_grad.cc prod_virial_grad_multi_device.cc soft_min_force_grad.cc soft_min_virial_grad.cc )
 file(GLOB OP_PY *.py)
@@ -37,26 +36,22 @@ if (BUILD_PY_IF)
     set_target_properties(
       op_abi 
       PROPERTIES 
-      COMPILE_FLAGS ${OP_CXX_FLAG}
       INSTALL_RPATH @loader_path
       )
     set_target_properties(
       op_grads
       PROPERTIES
-      COMPILE_FLAGS ${OP_CXX_FLAG}
       INSTALL_RPATH @loader_path
       )
   else()
   set_target_properties(
     op_abi 
     PROPERTIES 
-    COMPILE_FLAGS ${OP_CXX_FLAG}
     INSTALL_RPATH $ORIGIN
     )
   set_target_properties(
     op_grads
     PROPERTIES
-    COMPILE_FLAGS ${OP_CXX_FLAG}
     INSTALL_RPATH $ORIGIN
     )
   endif ()