[Feature]A new -i/-I/--info argument to show details of configuration and compilation

.github/workflows/build_test_cmake.yml

@@ -54,5 +54,6 @@ jobs:
           export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU32_DIST_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
           export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
           export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
+          rm -rf build
           cmake -B build ${{ matrix.build_args }}
           cmake --build build -j2

.github/workflows/build_test_makefile.yml

@@ -20,6 +20,8 @@ jobs:
       - name: Build
         run: |
           export I_MPI_CXX=icpx
+          chmod a+x generate_build_info.sh
           cd source
-          make -j2 ${{ matrix.build_args }}
+          mkdir build && cd build
+          make -f ../Makefile -j2 ${{ matrix.build_args }}
 

.github/workflows/cuda.yml

@@ -33,6 +33,7 @@ jobs:
       - name: Build
         run: |
           nvidia-smi
+          rm -rf build
           cmake -B build -DUSE_CUDA=ON -DBUILD_TESTING=ON
           cmake --build build -j4
           cmake --install build

.github/workflows/test.yml

@@ -60,130 +60,130 @@ jobs:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
-
+          ctest --test-dir build -V --timeout 1700 -R integrated_test
+          
       - name: Module_Base Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_BASE"
-
+          ctest --test-dir build -V --timeout 1700 -R MODULE_BASE
+          
       - name: Module_IO Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_IO"
-
+          ctest --test-dir build -V --timeout 1700 -R MODULE_IO
+          
       - name: Module_HSolver Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_HSOLVER"
-
+          ctest --test-dir build -V --timeout 1700 -R MODULE_HSOLVER
+          
       - name: Module_Cell Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
-
+          ctest --test-dir build -V --timeout 1700 -R MODULE_CELL
+          
       - name: Module_MD Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_MD"
-
+          ctest --test-dir build -V --timeout 1700 -R MODULE_MD
+          
       - name: source_psi Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R source_psi"
-
+          ctest --test-dir build -V --timeout 1700 -R source_psi
+          
       - name: Module_RI Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_RI"
-
+          ctest --test-dir build -V --timeout 1700 -R MODULE_RI
+          
       - name: 01_PW Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 01_PW"
-
+          ctest --test-dir build -V --timeout 1700 -R 01_PW
+          
       - name: 02_NAO_Gamma Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 02_NAO_Gamma"
-
+          ctest --test-dir build -V --timeout 1700 -R 02_NAO_Gamma
+          
       - name: 03_NAO_multik Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik"
-
+          ctest --test-dir build -V --timeout 1700 -R 03_NAO_multik
+          
       - name: 04_FF Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 04_FF"
-
+          ctest --test-dir build -V --timeout 1700 -R 04_FF
+          
       - name: 05_rtTDDFT Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 05_rtTDDFT"
-
+          ctest --test-dir build -V --timeout 1700 -R 05_rtTDDFT
+          
       - name: 06_SDFT Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 06_SDFT"
-
+          ctest --test-dir build -V --timeout 1700 -R 06_SDFT
+          
       - name: 07_OFDFT Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 07_OFDFT"
-
+          ctest --test-dir build -V --timeout 1700 -R 07_OFDFT
+          
       - name: 08_EXX Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 08_EXX"
-
+          ctest --test-dir build -V --timeout 1700 -R 08_EXX
+          
       - name: 09_DeePKS Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 09_DeePKS"
-
+          ctest --test-dir build -V --timeout 1700 -R 09_DeePKS
+          
       - name: 10_others Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
-
+          ctest --test-dir build -V --timeout 1700 -R 10_others
+          
       - name: Other Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          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'"
+          ctest --test-dir build -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'

.gitignore

@@ -1,4 +1,5 @@
 /build*
+build_info.h
 bin
 obj
 *.o
@@ -24,4 +25,4 @@ abacus.json
 *.npy
 toolchain/install/
 toolchain/abacus_env.sh
-.trae
+.trae

CMakeLists.txt

@@ -74,8 +74,8 @@ if(ENABLE_RAPIDJSON)
         OFF
         CACHE INTERNAL "")
     FetchContent_MakeAvailable(rapidjson)
-    set(RapidJSON_INCLUDE_PATH "${rapidjson_SOURCE_DIR}/include")
   endif()
+  set(RapidJSON_INCLUDE_PATH "${rapidjson_SOURCE_DIR}/include")
   add_compile_definitions(__RAPIDJSON)
   add_definitions(-DRAPIDJSON_HAS_CXX11_NOEXCEPT=0)
   include_directories(${RapidJSON_INCLUDE_PATH})
@@ -182,6 +182,7 @@ if(ENABLE_COVERAGE)
   add_coverage(${ABACUS_BIN_NAME})
 endif()
 
+
 macro(set_if_higher VARIABLE VALUE)
   if(${VARIABLE} LESS ${VALUE})
     set(${VARIABLE} ${VALUE})
@@ -669,73 +670,13 @@ if(INFO)
   # modifications on blas_connector and lapack_connector
 endif()
 
-# Add performance test in abacus
-if(ENABLE_GOOGLEBENCH)
-  set(BUILD_TESTING ON)
-  find_package(benchmark HINTS ${BENCHMARK_DIR})
-  if(NOT ${benchmark_FOUND})
-    set(BENCHMARK_USE_BUNDLED_GTEST OFF)
-    include(FetchContent)
-    FetchContent_Declare(
-      benchmark
-      GIT_REPOSITORY https://github.com/google/benchmark.git
-      GIT_TAG "origin/main"
-      GIT_SHALLOW TRUE
-      GIT_PROGRESS TRUE)
-    set(BENCHMARK_ENABLE_TESTING OFF)
-    FetchContent_MakeAvailable(benchmark)
-  endif()
-endif()
-
-if(BUILD_TESTING)
-  set_if_higher(CMAKE_CXX_STANDARD 14) # Required in orbital
-  include(CTest)
-  enable_testing()
-  find_package(GTest HINTS /usr/local/lib/ ${GTEST_DIR})
-  if(NOT ${GTest_FOUND})
-    include(FetchContent)
-    FetchContent_Declare(
-      googletest
-      GIT_REPOSITORY https://github.com/google/googletest.git
-      GIT_TAG "origin/main"
-      GIT_SHALLOW TRUE
-      GIT_PROGRESS TRUE)
-    FetchContent_MakeAvailable(googletest)
-  endif()
-  # TODO: Try the GoogleTest module.
-  # https://cmake.org/cmake/help/latest/module/GoogleTest.html
-  add_subdirectory(tests) # Contains integration tests
-
-  function(AddTest) # function for UT
-    cmake_parse_arguments(UT "DYN" "TARGET"
-                          "LIBS;DYN_LIBS;STATIC_LIBS;SOURCES;DEPENDS" ${ARGN})
-    add_executable(${UT_TARGET} ${UT_SOURCES})
-
-    if(ENABLE_COVERAGE)
-      add_coverage(${UT_TARGET})
-    endif()
-
-    # dependencies & link library
-    target_link_libraries(${UT_TARGET} ${UT_LIBS} Threads::Threads
-                          GTest::gtest_main GTest::gmock_main)
-    if(ENABLE_GOOGLEBENCH)
-      target_link_libraries(
-        ${UT_TARGET} benchmark::benchmark)
-    endif()
-
-    if(USE_OPENMP)
-      target_link_libraries(${UT_TARGET} OpenMP::OpenMP_CXX)
-    endif()
-    install(TARGETS ${UT_TARGET} DESTINATION ${CMAKE_BINARY_DIR}/tests)
-    add_test(
-      NAME ${UT_TARGET}
-      COMMAND ${UT_TARGET}
-      WORKING_DIRECTORY $<TARGET_FILE_DIR:${UT_TARGET}>)
-  endfunction(AddTest)
-endif()
+include(cmake/Testing.cmake)
 
 add_subdirectory(source)
 
+include(cmake/BuildInfo.cmake)
+setup_build_info()
+
 target_link_libraries(
   ${ABACUS_BIN_NAME}
   base

cmake/BuildInfo.cmake

@@ -0,0 +1,28 @@
+# =============================================================================
+# Generate Build Information Header (Including Information Collection)
+# ==============================================================================
+
+# include_guard(GLOBAL)
+
+function(setup_build_info)
+    message(STATUS "Setting up build information...")
+
+    include(cmake/CollectBuildInfoVars.cmake)
+
+set(BUILD_INFO_TEMPLATE "${CMAKE_SOURCE_DIR}/source/source_io/build_info.h.in")
+set(BUILD_INFO_OUTPUT   "${CMAKE_BINARY_DIR}/source/source_io/build_info.h")
+
+configure_file(
+    ${BUILD_INFO_TEMPLATE}
+    ${BUILD_INFO_OUTPUT}
+    @ONLY
+)
+
+    # add_library(BuildInfo::Headers INTERFACE IMPORTED GLOBAL)
+    # target_include_directories(BuildInfo::Headers
+    #     INTERFACE
+    #         ${CMAKE_BINARY_DIR}/source/source_io
+    # )
+
+    message(STATUS "Build info header configured: ${BUILD_INFO_OUTPUT}")
+endfunction()