Build: support DeePMD-kit C library (#1742)

* Build: support DeePMD-kit C library

Signed-off-by: Jinzhe Zeng <[email protected]>

* use wget

Signed-off-by: Jinzhe Zeng <[email protected]>

* create temp directory

Signed-off-by: Jinzhe Zeng <[email protected]>

* --no-check-certificate

Signed-off-by: Jinzhe Zeng <[email protected]>

* fix directory

Signed-off-by: Jinzhe Zeng <[email protected]>

* fix

Signed-off-by: Jinzhe Zeng <[email protected]>

* vxzf

Signed-off-by: Jinzhe Zeng <[email protected]>

* fix cmake

Signed-off-by: Jinzhe Zeng <[email protected]>

* fix

Signed-off-by: Jinzhe Zeng <[email protected]>

* set the default value of TensorFlow_DIR

Signed-off-by: Jinzhe Zeng <[email protected]>

* fix header

Signed-off-by: Jinzhe Zeng <[email protected]>

* revert build_test.yml

Signed-off-by: Jinzhe Zeng <[email protected]>

Author: njzjz

CMakeLists.txt

@@ -384,14 +384,23 @@ if(DEFINED DeePMD_DIR)
   add_compile_options(-Wl,--no-as-needed)
   find_package(DeePMD REQUIRED)
   include_directories(${DeePMD_DIR}/include)
+  if (DeePMDC_FOUND)
+    target_link_libraries(${ABACUS_BIN_NAME}
+      DeePMD::deepmd_c
+    )
+    add_compile_definitions(
+      __DPMDC
+    )
+  else()
   target_link_libraries(${ABACUS_BIN_NAME}
     DeePMD::deepmd_cc
     DeePMD::deepmd_op
     DeePMD::deepmd_op_cuda
     DeePMD::tensorflow_cc
   )
+  endif()
   if(NOT DEFINED TensorFlow_DIR)
-    message(FATAL_ERROR "Please define TensorFlow_DIR!")
+    set(TensorFlow_DIR ${DeePMD_DIR})
   endif()
 endif()
 

cmake/FindDeePMD.cmake

@@ -3,10 +3,24 @@
 # Find the native DeePMD headers and libraries.
 #
 #  DeePMD_FOUND        - True if lib is found.
+#  DeePMDC_FOUND       - True if C API is found.
 #  DeePMD_LIBRARIES    - List of libraries
 #  DeePMD_INCLUDE_DIR  - Where to find DeePMD headers.
 #
 
+# C API
+find_path(DeePMD_INCLUDE_C_DIR
+    deepmd/deepmd.hpp
+    deepmd/c_api.h
+    HINTS ${DeePMD_DIR}
+    PATH_SUFFIXES "include"
+    )
+find_library(deepmd_c
+    NAMES deepmd_c
+    HINTS ${DeePMD_DIR}
+    PATH_SUFFIXES "lib"
+    )
+# C++ API
 find_path(DeePMD_INCLUDE_DIR
     deepmd/DeepPot.h
     HINTS ${DeePMD_DIR}
@@ -36,6 +50,18 @@ find_library(tensorflow_cc
 # Handle the QUIET and REQUIRED arguments and
 # set DeePMD_FOUND to TRUE if all variables are non-zero.
 include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(DeePMD DEFAULT_MSG deepmd_c DeePMD_INCLUDE_C_DIR)
+if (DEEPMD_FOUND)
+    set(DeePMDC_FOUND TRUE)
+    set(DeePMD_INCLUDE_DIR ${DeePMD_INCLUDE_C_DIR})
+    if(NOT TARGET DeePMD::deepmd_c)
+        add_library(DeePMD::deepmd_c UNKNOWN IMPORTED)
+        set_target_properties(DeePMD::deepmd_c PROPERTIES
+            IMPORTED_LINK_INTERFACE_LANGUAGES "C"
+            IMPORTED_LOCATION "${deepmd_c}"
+            INTERFACE_INCLUDE_DIRECTORIES "${DeePMD_INCLUDE_DIR}")
+    endif()
+else()
 find_package_handle_standard_args(DeePMD DEFAULT_MSG deepmd_cc deepmd_op deepmd_op_cuda tensorflow_cc DeePMD_INCLUDE_DIR)
 
 # Copy the results to the output variables and target.
@@ -72,7 +98,8 @@ if(DeePMD_FOUND)
            INTERFACE_INCLUDE_DIRECTORIES "${DeePMD_INCLUDE_DIR}")
     endif()
 endif()
+endif()
 
 set(CMAKE_REQUIRED_INCLUDES ${CMAKE_REQUIRED_INCLUDES} ${DeePMD_INCLUDE_DIR})
 
-mark_as_advanced(DeePMD_INCLUDE_DIR deepmd_cc deepmd_op deepmd_op_cuda tensorflow_cc)
+mark_as_advanced(DeePMD_INCLUDE_DIR deepmd_c deepmd_cc deepmd_op deepmd_op_cuda tensorflow_cc)

source/module_esolver/esolver_dp.h

@@ -3,8 +3,12 @@
 
 #include "./esolver.h"
 #ifdef __DPMD
+#ifdef __DPMDC
+#include "deepmd/deepmd.hpp"
+#else
 #include "deepmd/DeepPot.h"
 #endif
+#endif
 
 namespace ModuleESolver
 {
@@ -33,7 +37,11 @@ namespace ModuleESolver
 
         //--------------temporary----------------------------
 #ifdef __DPMD
+#ifdef __DPMDC
+        deepmd::hpp::DeepPot dp;
+#else
         deepmd::DeepPot dp;
+#endif
 #endif
         std::vector<double> cell;
         std::vector<int> atype;