[Feature] Add NEP as esolver (deepmodeling#6603)

* update NEP_CPU

* update toolchain and document

* update cmake file

* update cmake file

* update test

* update toolchain script

* remove nep_cpu; update test case and toolchain script

* update unit test

* update test.yml

* update related doc.

---------

Co-authored-by: Mohan Chen <[email protected]>

Author: 2 people

.github/workflows/test.yml

@@ -126,12 +126,12 @@ jobs:
         run: |
           cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik"
 
-      - name: 04_LJ_DP Test
+      - name: 04_FF Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 04_LJ_DP"
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 04_FF"
 
       - name: 05_rtTDDFT Test
         env:
@@ -180,4 +180,8 @@ jobs:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
+<<<<<<< HEAD
           cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_RI'"
+=======
+          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|source_psi|MODULE_RI'"
+>>>>>>> f6e15df90 ([Feature] Add NEP as esolver (#6603))

CMakeLists.txt

@@ -629,6 +629,15 @@ if(DEFINED DeePMD_DIR)
   endif()
 endif()
 
+if(DEFINED NEP_DIR)
+  find_package(NEP REQUIRED)
+
+  if(NEP_FOUND)
+    add_compile_definitions(__NEP)
+    target_link_libraries(${ABACUS_BIN_NAME} NEP::nep)
+  endif()
+endif()
+
 if(DEFINED TensorFlow_DIR)
   find_package(TensorFlow REQUIRED)
   include_directories(${TensorFlow_DIR}/include)

cmake/FindNEP.cmake

@@ -0,0 +1,49 @@
+###############################################################################
+# - Find NEP
+# Finds the NEP header and library.
+#
+# This module will search for the NEP library, looking for a hint
+# from the NEP_DIR environment variable or CMake variable.
+#
+# This module defines the following variables:
+#
+#  NEP_FOUND        - True if the NEP library and headers were found.
+#  NEP_INCLUDE_DIR  - The directory where nep.h is located.
+#  NEP_LIBRARY      - The full path to the NEP library.
+#
+# It also defines the following imported target:
+#
+#  NEP::nep     - The NEP library target.
+#
+###############################################################################
+# Note: Currently only CPU version is supported, Since the NEP interface with GPU support is not available yet.
+#       In feature, if available, we can use USE_CUDA to switch between CPU and GPU version.
+
+find_path(NEP_INCLUDE_DIR nep.h
+    HINTS ${NEP_DIR}
+    PATH_SUFFIXES "include"
+    )
+
+find_library(NEP_LIBRARY
+    NAMES nep
+    HINTS ${NEP_DIR}
+    PATH_SUFFIXES "lib"
+    )
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(NEP
+    DEFAULT_MSG
+    NEP_LIBRARY NEP_INCLUDE_DIR)
+
+if(NEP_FOUND)
+    if(NOT TARGET NEP::nep)
+        add_library(NEP::nep UNKNOWN IMPORTED)
+        set_target_properties(NEP::nep PROPERTIES
+            IMPORTED_LINK_INTERFACE_LANGUAGES "C"
+            IMPORTED_LOCATION "${NEP_LIBRARY}"
+            INTERFACE_INCLUDE_DIRECTORIES "${NEP_INCLUDE_DIR}"
+        )
+    endif()
+endif()
+
+mark_as_advanced(NEP_INCLUDE_DIR NEP_LIBRARY)