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[Feature]A new -i/-I/--info argument to show details of configuration and compilation (#6734)
* Add build info printing and update argument parsing Added a function to print detailed build information, including version, compiler info, and library support. Updated argument parsing to include a new option for displaying build info. * Add header guards and update ModuleIO namespace Added header guards and updated namespace for ModuleIO. * Add build_info.h.in for build configuration details * Enhance build info collection in CMakeLists.txt Refactor CMakeLists.txt to improve build information collection and include RapidJSON path. * Add support for '-I' option in argument parsing * Fix typo and enhance documentation in parse_args.h Updated function documentation for clarity and corrected a typo. * Refactor para_json.h for JSON handling Removed unused functions and added new JSON-related functions. * Add script to generate build_info.h for builds This script generates a build_info.h file for Makefile-based builds by detecting system information, compiler flags, and library versions. * Enhance Makefile with build info generation rules Added rules for generating build_info.h and enforcing dependencies. * Add command to remove build directory before cmake * Remove build directory before cmake commands * Fix paths in Makefile for build_info generation * Update input and output file paths in script * Update build_test_makefile.yml * Refactor LCAO algorithm support check * Update preprocessor directives for commit info * Fix preprocessor directive syntax for COMMIT * Add include path for build_info.h in test target Add conditional include path for parse_args.cpp in test target. * Update CMakeLists.txt * Create Testing.cmake * Create CollectBuildInfoVars.cmake * Add BuildInfo.cmake for generating build info header * Update generate_build_info.sh * Update Makefile * Fix indentation in Makefile for parse_args.o rule * Change target_link_libraries to PRIVATE for UT_TARGET * Update Makefile * Update Testing.cmake * Update Makefile * Update build_test_makefile.yml * Update Makefile * Update Testing.cmake * Update Testing.cmake * Link io_basic library with BuildInfo::Headers * target_link_libraries( io_basic PUBLIC BuildInfo::Headers ) * Update CMakeLists.txt * Add ABACUS_ROOT variable to Makefile * Update Makefile * Update CMakeLists.txt * Fix formatting in Makefile for variable assignments * Update CMakeLists.txt * Update CMakeLists.txt * Update Testing.cmake * Update CMakeLists.txt * Update CMakeLists.txt * Update BuildInfo.cmake * Update BuildInfo.cmake * Update Testing.cmake * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * Update parse_args_test.cpp * Update parse_args_test.cpp * Update test.yml * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * Update .gitignore * Update test.yml * Update FindFFTW3.cmake * Update CollectBuildInfoVars.cmake * Update CollectBuildInfoVars.cmake * Update generate_build_info.sh * Update Testing.cmake * Update Testing.cmake * Update CMakeLists.txt * Update Testing.cmake * Update parse_args_test.cpp * Update parse_args_test.cpp * Update parse_args_test.cpp * Update parse_args_test.cpp
1 parent a4f4678 commit f671ce1

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-161
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‎.github/workflows/build_test_cmake.yml‎

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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}
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export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
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export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
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rm -rf build
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cmake -B build ${{ matrix.build_args }}
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cmake --build build -j2

‎.github/workflows/build_test_makefile.yml‎

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- name: Build
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run: |
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export I_MPI_CXX=icpx
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chmod a+x generate_build_info.sh
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cd source
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make -j2 ${{ matrix.build_args }}
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mkdir build && cd build
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make -f ../Makefile -j2 ${{ matrix.build_args }}
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‎.github/workflows/cuda.yml‎

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- name: Build
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run: |
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nvidia-smi
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rm -rf build
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cmake -B build -DUSE_CUDA=ON -DBUILD_TESTING=ON
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cmake --build build -j4
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cmake --install build

‎.github/workflows/test.yml‎

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

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/build*
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build_info.h
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bin
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obj
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*.o
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*.npy
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toolchain/install/
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toolchain/abacus_env.sh
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.trae
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.trae

‎CMakeLists.txt‎

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OFF
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CACHE INTERNAL "")
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FetchContent_MakeAvailable(rapidjson)
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set(RapidJSON_INCLUDE_PATH "${rapidjson_SOURCE_DIR}/include")
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endif()
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set(RapidJSON_INCLUDE_PATH "${rapidjson_SOURCE_DIR}/include")
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add_compile_definitions(__RAPIDJSON)
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add_definitions(-DRAPIDJSON_HAS_CXX11_NOEXCEPT=0)
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include_directories(${RapidJSON_INCLUDE_PATH})
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add_coverage(${ABACUS_BIN_NAME})
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endif()
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macro(set_if_higher VARIABLE VALUE)
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if(${VARIABLE} LESS ${VALUE})
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set(${VARIABLE} ${VALUE})
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# modifications on blas_connector and lapack_connector
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endif()
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# Add performance test in abacus
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if(ENABLE_GOOGLEBENCH)
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set(BUILD_TESTING ON)
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find_package(benchmark HINTS ${BENCHMARK_DIR})
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if(NOT ${benchmark_FOUND})
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set(BENCHMARK_USE_BUNDLED_GTEST OFF)
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include(FetchContent)
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FetchContent_Declare(
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benchmark
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GIT_REPOSITORY https://github.com/google/benchmark.git
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GIT_TAG "origin/main"
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GIT_SHALLOW TRUE
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GIT_PROGRESS TRUE)
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set(BENCHMARK_ENABLE_TESTING OFF)
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FetchContent_MakeAvailable(benchmark)
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endif()
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endif()
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if(BUILD_TESTING)
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set_if_higher(CMAKE_CXX_STANDARD 14) # Required in orbital
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include(CTest)
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enable_testing()
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find_package(GTest HINTS /usr/local/lib/ ${GTEST_DIR})
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if(NOT ${GTest_FOUND})
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include(FetchContent)
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FetchContent_Declare(
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googletest
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GIT_REPOSITORY https://github.com/google/googletest.git
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GIT_TAG "origin/main"
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GIT_SHALLOW TRUE
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GIT_PROGRESS TRUE)
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FetchContent_MakeAvailable(googletest)
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endif()
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# TODO: Try the GoogleTest module.
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# https://cmake.org/cmake/help/latest/module/GoogleTest.html
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add_subdirectory(tests) # Contains integration tests
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function(AddTest) # function for UT
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cmake_parse_arguments(UT "DYN" "TARGET"
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"LIBS;DYN_LIBS;STATIC_LIBS;SOURCES;DEPENDS" ${ARGN})
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add_executable(${UT_TARGET} ${UT_SOURCES})
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if(ENABLE_COVERAGE)
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add_coverage(${UT_TARGET})
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endif()
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# dependencies & link library
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target_link_libraries(${UT_TARGET} ${UT_LIBS} Threads::Threads
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GTest::gtest_main GTest::gmock_main)
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if(ENABLE_GOOGLEBENCH)
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target_link_libraries(
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${UT_TARGET} benchmark::benchmark)
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endif()
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if(USE_OPENMP)
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target_link_libraries(${UT_TARGET} OpenMP::OpenMP_CXX)
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endif()
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install(TARGETS ${UT_TARGET} DESTINATION ${CMAKE_BINARY_DIR}/tests)
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add_test(
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NAME ${UT_TARGET}
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COMMAND ${UT_TARGET}
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WORKING_DIRECTORY $<TARGET_FILE_DIR:${UT_TARGET}>)
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endfunction(AddTest)
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endif()
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include(cmake/Testing.cmake)
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add_subdirectory(source)
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677+
include(cmake/BuildInfo.cmake)
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setup_build_info()
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target_link_libraries(
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${ABACUS_BIN_NAME}
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base

‎cmake/BuildInfo.cmake‎

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# =============================================================================
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# Generate Build Information Header (Including Information Collection)
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# ==============================================================================
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# include_guard(GLOBAL)
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function(setup_build_info)
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message(STATUS "Setting up build information...")
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include(cmake/CollectBuildInfoVars.cmake)
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set(BUILD_INFO_TEMPLATE "${CMAKE_SOURCE_DIR}/source/source_io/build_info.h.in")
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set(BUILD_INFO_OUTPUT "${CMAKE_BINARY_DIR}/source/source_io/build_info.h")
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configure_file(
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${BUILD_INFO_TEMPLATE}
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${BUILD_INFO_OUTPUT}
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@ONLY
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)
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# add_library(BuildInfo::Headers INTERFACE IMPORTED GLOBAL)
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# target_include_directories(BuildInfo::Headers
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# INTERFACE
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# ${CMAKE_BINARY_DIR}/source/source_io
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# )
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27+
message(STATUS "Build info header configured: ${BUILD_INFO_OUTPUT}")
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endfunction()

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