CMakeLists.txt

cmake_minimum_required(VERSION 3.16)
if(POLICY CMP0135) # https://cmake.org/cmake/help/git-stage/policy/CMP0135.html
  cmake_policy(SET CMP0135 NEW)
  # Otherwise this policy generates a warning on CMake 3.24
endif()

project(
  ABACUS
  DESCRIPTION "ABACUS is an electronic structure package based on DFT."
  HOMEPAGE_URL "https://github.com/deepmodeling/abacus-develop"
  LANGUAGES CXX)

option(ENABLE_LCAO "Enable LCAO calculation." ON)
option(ENABLE_DEEPKS "Enable DeePKS functionality" OFF)
option(ENABLE_LIBXC "Enable LibXC functionality" OFF)
option(USE_CUDA "Enable support to CUDA for ABACUS." OFF)
option(ENABLE_FLOAT_FFTW "Enable support to single precision FFTW library." OFF)
option(USE_ROCM "Enable support to ROCm." OFF)
option(USE_OPENMP "Enable OpenMP in ABACUS." ON)
option(ENABLE_ASAN "Enable AddressSanitizer" OFF)
option(BUILD_TESTING "Build ABACUS unit tests" OFF)
option(INFO "Enable gathering of math library information" OFF)
option(ENABLE_COVERAGE "Enable coverage build." OFF)
option(ENABLE_LIBRI "Enable EXX with LibRI." OFF)
option(ENABLE_LIBCOMM "Enable communicate with LibComm." OFF)
option(ENABLE_PAW "Enable PAW calculation" OFF)
option(ENABLE_MPI "Enable compilation with or without MPI." ON)
option(USE_ELPA "Enable ELPA" ON)
option(USE_ABACUS_LIBM "Build libmath from source to speed up." OFF)
option(GIT_SUBMODULE "Check submodules during build" ON)
option(DEBUG_INFO "Print message for developers to debug." OFF)
# Do not enable it if generated code will run on different CPUs
option(ENABLE_NATIVE_OPTIMIZATION
       "Enable compilation optimization for the native machine's CPU type" OFF)
option(COMMIT_INFO "Print commit information in log" ON)
option(ENABLE_FFT_TWO_CENTER "Enable FFT-based two-center integral method." ON)
option(ENABLE_GOOGLEBENCH "Enable GOOGLE-benchmark usage." OFF)
option(ENABLE_RAPIDJSON "Enable rapid-json usage." OFF)
option(ENABLE_CNPY "Enable cnpy usage." OFF)
option(ENABLE_PEXSI "Enable support for PEXSI." OFF)
option(ENABLE_CUSOLVERMP "Enable cusolvermp." OFF)

# enable json support
if(ENABLE_RAPIDJSON)
  find_package(RapidJSON)
  if(NOT RapidJSON_FOUND)
    message(
      WARNING
        "Rapidjson is not found, trying downloading from github, or you can install Rapidjson first and reinstall abacus."
    )
    include(FetchContent)
    FetchContent_Declare(
      rapidjson
      GIT_REPOSITORY https://github.com/Tencent/rapidjson.git
      GIT_TAG "origin/master"
      GIT_SHALLOW TRUE
      GIT_PROGRESS TRUE)
    set(RAPIDJSON_BUILD_TESTS
        OFF
        CACHE INTERNAL "")
    set(RAPIDJSON_BUILD_EXAMPLES
        OFF
        CACHE INTERNAL "")
    FetchContent_MakeAvailable(rapidjson)
    set(RapidJSON_INCLUDE_PATH "${rapidjson_SOURCE_DIR}/include")
  endif()
  add_compile_definitions(__RAPIDJSON)
  add_definitions(-DRAPIDJSON_HAS_CXX11_NOEXCEPT=0)
  include_directories(${RapidJSON_INCLUDE_PATH})
endif()

# get commit info
if(COMMIT_INFO)
  find_package(Git)
  if(NOT Git_FOUND)
    message(
      WARNING
        "Git is not found, and abacus will not output the git commit information in log. \n\
You can install Git first and reinstall abacus.")
  else()
    message(STATUS "Found git: attempting to get commit info...")
    execute_process(
      COMMAND ${GIT_EXECUTABLE} log -1 --pretty=format:%h
      OUTPUT_VARIABLE GIT_COMMIT_HASH
      OUTPUT_STRIP_TRAILING_WHITESPACE
      WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}
      RESULT_VARIABLE GIT_COMMIT_HASH_RESULT)
    execute_process(
      COMMAND ${GIT_EXECUTABLE} log -1 --format=%cd
      OUTPUT_VARIABLE GIT_COMMIT_DATE
      OUTPUT_STRIP_TRAILING_WHITESPACE
      WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}
      RESULT_VARIABLE GIT_COMMIT_DATE_RESULT)
    if(GIT_COMMIT_HASH_RESULT EQUAL 0 AND GIT_COMMIT_DATE_RESULT EQUAL 0)
      add_definitions(-DCOMMIT_INFO)
      file(WRITE "${CMAKE_CURRENT_BINARY_DIR}/commit.h"
           "#define COMMIT \"${GIT_COMMIT_HASH} (${GIT_COMMIT_DATE})\"\n")
      include_directories(${CMAKE_CURRENT_BINARY_DIR})
      message(STATUS "Current commit hash: ${GIT_COMMIT_HASH}")
      message(STATUS "Last commit date: ${GIT_COMMIT_DATE}")
    else()
      message(WARNING "Failed to get git commit info")
    endif()
  endif()
endif()

if(NOT ENABLE_MPI)
  set(USE_ELPA OFF)
  set(ENABLE_DEEPKS OFF)
endif()

if(ENABLE_LCAO AND ENABLE_MPI)
  set(ABACUS_BIN_NAME abacus)
elseif(NOT ENABLE_LCAO AND ENABLE_MPI)
  set(ABACUS_BIN_NAME abacus_pw)
elseif(NOT ENABLE_LCAO AND NOT ENABLE_MPI)
  set(ABACUS_BIN_NAME abacus_pw_serial)
elseif(ENABLE_LCAO AND NOT ENABLE_MPI)
  set(ABACUS_BIN_NAME abacus_serial)
endif()

list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)

if(ENABLE_COVERAGE)
  find_package(codecov)
  if(NOT codecov_FOUND)
    include(FetchContent)
    FetchContent_Declare(
      cmakecodecov
      URL https://github.com/baixiaokuang/CMake-codecov/archive/refs/heads/master.zip
    )
    FetchContent_Populate(cmakecodecov)
    list(APPEND CMAKE_MODULE_PATH ${cmakecodecov_SOURCE_DIR}/cmake)
    find_package(codecov REQUIRED)
  endif()
endif()

set(ABACUS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/source)
set(ABACUS_TEST_DIR ${CMAKE_CURRENT_SOURCE_DIR}/tests)
set(ABACUS_BIN_PATH ${CMAKE_CURRENT_BINARY_DIR}/${ABACUS_BIN_NAME})
include_directories(${ABACUS_SOURCE_DIR})
include_directories(${ABACUS_SOURCE_DIR}/module_base/module_container)

set(CMAKE_CXX_STANDARD 11)
set(CMAKE_CXX_STANDARD_REQUIRED ON)

add_executable(${ABACUS_BIN_NAME} source/main.cpp)
if(ENABLE_COVERAGE)
  add_coverage(${ABACUS_BIN_NAME})
endif()

macro(set_if_higher VARIABLE VALUE)
  if(${VARIABLE} LESS ${VALUE})
    set(${VARIABLE} ${VALUE})
  endif()
endmacro()
if(CMAKE_COMPILER_IS_GNUCXX AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5)
  message(WARNING "GCC4 is not fully supported.")
endif()
set(FETCHCONTENT_QUIET FALSE) # Notify user when cloning git repo

find_program(CCACHE ccache)
if(CCACHE)
  set(CMAKE_CXX_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_CXX_COMPILER_LAUNCHER})
  set(CMAKE_C_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_C_COMPILER_LAUNCHER})
endif()

# Choose build type from: Debug Release RelWithDebInfo MinSizeRel Select
# 'Release' configuration for best performance; this will disable all
# assertions. Other default configurations are also available, see:
# https://cmake.org/cmake/help/latest/manual/cmake-buildsystem.7.html#default-and-custom-configurations
# For default flags, see:
# https://github.com/Kitware/CMake/blob/master/Modules/Compiler/GNU.cmake#L55

if(ENABLE_COVERAGE)
  set(CMAKE_BUILD_TYPE "Debug")
endif()
if(ENABLE_ASAN)
  set(CMAKE_BUILD_TYPE "RelWithDebInfo")
endif()

if(NOT CMAKE_BUILD_TYPE)
  add_compile_options(-O3 -g)
endif()

if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
  # stick to strict floating point model on Intel Compiler
  add_compile_options(-fp-model=strict)
  set(USE_ABACUS_LIBM OFF) # Force turn off USE_ABACUS_LIBM on Intel Compiler
  set(CMAKE_CXX_FLAGS
      "${CMAKE_CXX_FLAGS} -Wno-write-strings -Wno-tautological-constant-compare"
  )
endif()

if(USE_ABACUS_LIBM)
  add_definitions(-DUSE_ABACUS_LIBM)
endif()

if(ENABLE_NATIVE_OPTIMIZATION)
  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -march=native -mtune=native")
endif()

if(ENABLE_LCAO)
  find_package(Cereal REQUIRED)
  include_directories(${CEREAL_INCLUDE_DIR})
  add_compile_definitions(USE_CEREAL_SERIALIZATION)
  add_compile_definitions(__LCAO)
  if(USE_ELPA)
    find_package(ELPA REQUIRED)
    include_directories(${ELPA_INCLUDE_DIR})
    target_link_libraries(${ABACUS_BIN_NAME} ELPA::ELPA)
    add_compile_definitions(__ELPA)
  endif()

  if(ENABLE_FFT_TWO_CENTER)
    add_compile_definitions(USE_NEW_TWO_CENTER)
  endif()

  if(ENABLE_PEXSI)
    find_package(PEXSI REQUIRED)
    target_link_libraries(${ABACUS_BIN_NAME} ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} pexsi)
    include_directories(${PEXSI_INCLUDE_DIR} ${ParMETIS_INCLUDE_DIR})
    add_compile_definitions(__PEXSI)
    set(CMAKE_CXX_STANDARD 14)
  endif()
else()
  set(ENABLE_DEEPKS OFF)
  set(ENABLE_LIBRI OFF)
endif()

if(DEBUG_INFO)
  add_compile_definitions(__DEBUG)
endif()

if(ENABLE_MPI)
  find_package(MPI REQUIRED)
  include_directories(${MPI_CXX_INCLUDE_PATH})
  target_link_libraries(${ABACUS_BIN_NAME} MPI::MPI_CXX)
  add_compile_definitions(__MPI)
  list(APPEND math_libs MPI::MPI_CXX)
endif()

find_package(Threads REQUIRED)
target_link_libraries(${ABACUS_BIN_NAME} Threads::Threads)

if(USE_OPENMP)
  find_package(OpenMP REQUIRED)
  target_link_libraries(${ABACUS_BIN_NAME} OpenMP::OpenMP_CXX)
  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
  add_link_options(${OpenMP_CXX_LIBRARIES})
endif()

include(CheckLanguage)
check_language(CUDA)
if(CMAKE_CUDA_COMPILER)
  if(NOT DEFINED USE_CUDA)
    message(
      "CUDA components detected. \nWill build the CUDA version of ABACUS by default."
    )
    set(USE_CUDA ON)
  else()
    if(NOT USE_CUDA)
      message(
        STATUS
          "CUDA components detected, but USE_CUDA is set to OFF. NOT building CUDA version of ABACUS."
      )
    endif()
  endif()
else() # CUDA not found
  if(USE_CUDA)
    message(
      FATAL_ERROR
        "USE_CUDA is set but no CUDA components found.")
  endif()
endif()

if(USE_CUDA)
  cmake_minimum_required(VERSION 3.18) # required by `CUDA_ARCHITECTURES` below
  set_if_higher(CMAKE_CXX_STANDARD 14)
  set(CMAKE_CXX_EXTENSIONS ON)
  set(CMAKE_CUDA_STANDARD ${CMAKE_CXX_STANDARD})
  set(CMAKE_CUDA_STANDARD_REQUIRED ON)
  set(CMAKE_CUDA_HOST_COMPILER ${CMAKE_CXX_COMPILER})
  if(NOT DEFINED CMAKE_CUDA_ARCHITECTURES)
    find_package(CUDAToolkit REQUIRED)
    # check
    # https://gitlab.kitware.com/cmake/cmake/-/blob/master/Modules/Internal/CMakeCUDAArchitecturesAll.cmake
    # for available architechures in different CUDA versions
    set(CMAKE_CUDA_ARCHITECTURES
        60 # P100
        70 # V100
        # Add your CUDA arch here Check the Compute Capability version of your
        # GPU at: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
    )
    if(CUDAToolkit_VERSION VERSION_GREATER_EQUAL 10.0)
      list(APPEND CMAKE_CUDA_ARCHITECTURES 75) # T4
    endif()
    if(CUDAToolkit_VERSION VERSION_GREATER_EQUAL 11.0)
      list(APPEND CMAKE_CUDA_ARCHITECTURES 80) # A100
    endif()
    if(CUDAToolkit_VERSION VERSION_GREATER_EQUAL 11.1)
      list(APPEND CMAKE_CUDA_ARCHITECTURES 86)
    endif()
    if(CUDAToolkit_VERSION VERSION_GREATER_EQUAL 11.8)
      list(APPEND CMAKE_CUDA_ARCHITECTURES 89 90)
    endif()
  endif()
  enable_language(CUDA)
  # ${ABACUS_BIN_NAME} is added before CUDA is enabled
  set_property(TARGET ${ABACUS_BIN_NAME}
               PROPERTY CUDA_ARCHITECTURES ${CMAKE_CUDA_ARCHITECTURES})
  target_link_libraries(${ABACUS_BIN_NAME} cudart nvToolsExt)
  include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
  if(USE_CUDA)
    add_compile_definitions(__CUDA)
    add_compile_definitions(__UT_USE_CUDA)
    if (CMAKE_BUILD_TYPE STREQUAL "Debug")
      set(CMAKE_CUDA_FLAGS_DEBUG "${CMAKE_CUDA_FLAGS_DEBUG} -g -G" CACHE STRING "CUDA flags for debug build" FORCE)
    endif()
    if (USE_OPENMP AND OpenMP_CXX_FOUND)
      set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -Xcompiler=${OpenMP_CXX_FLAGS}" CACHE STRING "CUDA flags" FORCE)
    endif()
    if (ENABLE_CUSOLVERMP)
      add_compile_definitions(__CUSOLVERMP)
      target_link_libraries(${ABACUS_BIN_NAME}
          cal
          cusolverMp
      )
    endif()
  endif()
endif()

# Warning: CMake add support to HIP in version 3.21. This is rather a new
# version. Use cmake with AMD-ROCm:
# https://rocmdocs.amd.com/en/latest/Installation_Guide/Using-CMake-with-AMD-ROCm.html
if(USE_ROCM)
  cmake_minimum_required(VERSION 3.18)
  if(NOT DEFINED ROCM_PATH)
    set(ROCM_PATH
        "/opt/rocm"
        CACHE STRING "Default ROCM installation directory.")
  endif()
  if(NOT DEFINED HIP_PATH)
    if(NOT DEFINED ENV{HIP_PATH})
      set(HIP_PATH
          "${ROCM_PATH}/hip"
          CACHE PATH "Path to which HIP has been installed")
    else()
      set(HIP_PATH
          $ENV{HIP_PATH}
          CACHE PATH "Path to which HIP has been installed")
    endif()
  endif()
  set(CMAKE_MODULE_PATH "${HIP_PATH}/cmake" ${CMAKE_MODULE_PATH})
  set(HIP_HIPCC_FLAGS -fno-gpu-rdc; --std=c++14) # --amdgpu-target=gfx906

  # find_package(ROCM REQUIRED)
  find_package(HIP REQUIRED)
  find_package(hipfft REQUIRED)
  find_package(hipblas REQUIRED)
  find_package(hipsolver REQUIRED)

  if(HIP_FOUND)
    message(STATUS "Found HIP: " ${HIP_VERSION})
  else()
    message(
      FATAL_ERROR
        "Could not find HIP. Ensure that HIP is either installed in ${ROCM_PATH}/hip or the variable HIP_PATH is set to point to the right location."
    )
  endif()

  include_directories(${ROCM_PATH}/include)
  target_link_libraries(${ABACUS_BIN_NAME} hip::host hip::device hip::hipfft
                        roc::hipblas roc::hipsolver)
  add_compile_definitions(__ROCM)
  add_compile_definitions(__UT_USE_ROCM)
  add_compile_definitions(__HIP_PLATFORM_HCC__)
endif()

if(ENABLE_ASAN)
  if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
    message(
      FATAL_ERROR
        "Address Sanitizer is not supported on Intel Classic compiler. Use Intel oneAPI compiler (icpx) instead."
    )
  endif()
  add_compile_options(-fsanitize=address -fno-omit-frame-pointer)
  add_link_options(-fsanitize=address)
  # `add_link_options` only affects executables added after.
  target_link_libraries(${ABACUS_BIN_NAME} -fsanitize=address)
endif()

if(DEFINED ENV{MKLROOT} AND NOT DEFINED MKLROOT)
  set(MKLROOT "$ENV{MKLROOT}")
endif()
if(MKLROOT)
  set(MKL_INTERFACE lp64)
  set(ENABLE_SCALAPACK ON)
  find_package(MKL REQUIRED)
  add_definitions(-D__MKL)
  include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)
  list(APPEND math_libs MKL::MKL MKL::MKL_SCALAPACK)
  if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
    list(APPEND math_libs ifcore)
  endif()
else()
  find_package(FFTW3 REQUIRED)
  find_package(Lapack REQUIRED)
  include_directories(${FFTW3_INCLUDE_DIRS})
  list(APPEND math_libs FFTW3::FFTW3 LAPACK::LAPACK BLAS::BLAS)

  if(ENABLE_LCAO)
    find_package(ScaLAPACK REQUIRED)
    list(APPEND math_libs ScaLAPACK::ScaLAPACK)
  endif()

  if(USE_OPENMP)
    list(APPEND math_libs FFTW3::FFTW3_OMP)
  endif()
  if(ENABLE_FLOAT_FFTW)
    list(APPEND math_libs FFTW3::FFTW3_FLOAT)
  endif()
  if(CMAKE_CXX_COMPILER_ID MATCHES GNU)
    list(APPEND math_libs gfortran)
  elseif(CMAKE_CXX_COMPILER_ID MATCHES Intel)
    list(APPEND math_libs ifcore)
  elseif(CMAKE_CXX_COMPILER_ID MATCHES Clang)
    list(APPEND math_libs gfortran)
  else()
    message(WARNING "Cannot find the correct library for Fortran.")
  endif()
endif()

if(ENABLE_FLOAT_FFTW)
  add_definitions(-D__ENABLE_FLOAT_FFTW)
endif()

if(ENABLE_DEEPKS)
  # Torch uses outdated components to detect CUDA arch, causing failure on
  # latest CUDA kits. Set CMake variable TORCH_CUDA_ARCH_LIST in the form of
  # "major.minor" if required.
  find_package(Torch REQUIRED)
  if(NOT Torch_VERSION VERSION_LESS "2.1.0")
    set_if_higher(CMAKE_CXX_STANDARD 17)
  elseif(NOT Torch_VERSION VERSION_LESS "1.5.0")
    set_if_higher(CMAKE_CXX_STANDARD 14)
  endif()
  include_directories(${TORCH_INCLUDE_DIRS})
  if(MKL_FOUND)
    list(PREPEND math_libs ${TORCH_LIBRARIES})
  else()
    list(APPEND math_libs ${TORCH_LIBRARIES})
  endif()
  add_compile_options(${TORCH_CXX_FLAGS})
  target_link_libraries(${ABACUS_BIN_NAME} deepks)

  find_path(libnpy_SOURCE_DIR npy.hpp HINTS ${libnpy_INCLUDE_DIR})
  if(NOT libnpy_SOURCE_DIR)
    include(FetchContent)
    FetchContent_Declare(
      libnpy
      GIT_REPOSITORY https://github.com/llohse/libnpy.git
      GIT_SHALLOW TRUE
      GIT_PROGRESS TRUE)
    FetchContent_MakeAvailable(libnpy)
  else()
    include_directories(${libnpy_INCLUDE_DIR})
  endif()
  include_directories(${libnpy_SOURCE_DIR}/include)
  add_compile_definitions(__DEEPKS)
endif()

if (ENABLE_CNPY)
  find_path(cnpy_SOURCE_DIR
    cnpy.h
    HINTS ${libnpy_INCLUDE_DIR}
  )
  if(NOT cnpy_SOURCE_DIR)
    include(FetchContent)
    FetchContent_Declare(
      cnpy
      GIT_REPOSITORY https://github.com/rogersce/cnpy.git
      GIT_PROGRESS TRUE
    )
    FetchContent_MakeAvailable(cnpy)
  else()
    include_directories(${cnpy_INCLUDE_DIR})
  endif()
  include_directories(${cnpy_SOURCE_DIR})
  
  # find ZLIB and link
  find_package(ZLIB REQUIRED)
  target_link_libraries(${ABACUS_BIN_NAME} cnpy ZLIB::ZLIB)
  add_compile_definitions(__USECNPY)
endif()

function(git_submodule_update)
  if(GIT_SUBMOD_RESULT EQUAL "0")
    message(DEBUG "Submodule init'ed")
  else()
    find_package(Git REQUIRED)
    if(NOT EXISTS "${PROJECT_SOURCE_DIR}/.git")
      message(FATAL_ERROR "Not a git repository; cannot update submodules")
    endif()

    message(STATUS "Updating submodules")
    execute_process(
      COMMAND ${GIT_EXECUTABLE} submodule update --init --recursive
      WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
      RESULT_VARIABLE GIT_SUBMOD_RESULT)
    if(NOT GIT_SUBMOD_RESULT EQUAL "0")
      message(
        FATAL_ERROR
          "git submodule update --init --recursive failed with ${GIT_SUBMOD_RESULT}."
      )
    endif()
  endif()
endfunction()

if(DEFINED LIBRI_DIR)
  set(ENABLE_LIBRI ON)
endif()
if(ENABLE_LIBRI)
  set_if_higher(CMAKE_CXX_STANDARD 14)
  if(LIBRI_DIR)
    include_directories(${LIBRI_DIR}/include)
  elseif(GIT_SUBMODULE)
    git_submodule_update()
    include_directories(${CMAKE_CURRENT_SOURCE_DIR}/deps/LibRI/include)
  else()
    message(FATAL_ERROR "Must provide LIBRI_DIR for RI related features.")
  endif()
  target_link_libraries(${ABACUS_BIN_NAME} ri module_exx_symmetry)
  add_compile_definitions(__EXX EXX_DM=3 EXX_H_COMM=2 TEST_EXX_LCAO=0
                          TEST_EXX_RADIAL=1)
endif()

if(ENABLE_LIBRI OR DEFINED LIBCOMM_DIR)
  set(ENABLE_LIBCOMM ON)
endif()
if(ENABLE_LIBCOMM)
  if(LIBCOMM_DIR)
    include_directories(${LIBCOMM_DIR}/include)
  elseif(GIT_SUBMODULE)
    git_submodule_update()
    include_directories(${CMAKE_CURRENT_SOURCE_DIR}/deps/LibComm/include)
  else()
    message(FATAL_ERROR "Must provide LIBCOMM_DIR for RI related features.")
  endif()
endif()

if(ENABLE_PAW)
  if(LIBPAW_DIR)
    add_subdirectory(${LIBPAW_DIR})
  elseif(GIT_SUBMODULE)
    git_submodule_update()
    add_subdirectory(${CMAKE_CURRENT_SOURCE_DIR}/deps/libpaw_interface)
  else()
    message(FATAL_ERROR "Must provide LIBPAW_DIR for PAW related features.")
  endif()
  target_link_libraries(${ABACUS_BIN_NAME} paw)
  add_compile_definitions(USE_PAW)
endif()

list(APPEND math_libs m)
target_link_libraries(${ABACUS_BIN_NAME} ${math_libs})

if(DEFINED Libxc_DIR)
  set(ENABLE_LIBXC ON)
endif()
if(ENABLE_LIBXC)
  # use `cmake/FindLibxc.cmake` to detect Libxc installation with `pkg-config`
  find_package(Libxc REQUIRED)
  message(STATUS "Found Libxc: version " ${Libxc_VERSION})
  if(${Libxc_VERSION} VERSION_LESS 5.1.7)
    message(FATAL_ERROR "LibXC >= 5.1.7 is required.")
  endif()
  target_link_libraries(${ABACUS_BIN_NAME} Libxc::xc)
  include_directories(${Libxc_INCLUDE_DIRS})
  add_compile_definitions(USE_LIBXC)
endif()

if(DEFINED DeePMD_DIR)
  add_compile_definitions(__DPMD HIGH_PREC)
  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)
    if(NOT DEFINED TensorFlow_DIR)
      set(TensorFlow_DIR ${DeePMD_DIR})
    endif()
    find_package(TensorFlow REQUIRED)
    if(TensorFlow_FOUND)
      target_link_libraries(${ABACUS_BIN_NAME} TensorFlow::tensorflow_cc)
    endif()
  endif()
endif()

add_compile_definitions(__FFTW3 __SELINV METIS)

if(INFO)
  message(STATUS "Will gather math lib info.")
  add_compile_definitions(GATHER_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()

add_subdirectory(source)

target_link_libraries(
  ${ABACUS_BIN_NAME}
  base
  parameter
  cell
  symmetry
  md
  planewave
  surchem
  neighbor
  io_input
  io_basic
  io_advanced
  relax
  driver
  xc_
  hsolver
  elecstate
  hamilt_general
  hamilt_pwdft
  hamilt_ofdft
  hamilt_stodft
  psi
  psi_initializer
  esolver
  vdw
  device
  container)
if(ENABLE_LCAO)
  target_link_libraries(
    ${ABACUS_BIN_NAME}
    hamilt_lcao
    tddft
    orb
    gint
    dftu
    hcontainer
    deltaspin
    numerical_atomic_orbitals
    lr)
  if(USE_ELPA)
    target_link_libraries(${ABACUS_BIN_NAME} genelpa)
  endif()
  if(USE_CUDA)
    target_link_libraries(diag_cusolver)
  endif()
endif()
if(ENABLE_RAPIDJSON)
  target_link_libraries(${ABACUS_BIN_NAME} json_output)
endif()

install(PROGRAMS ${ABACUS_BIN_PATH}
        TYPE BIN
        # DESTINATION ${CMAKE_INSTALL_BINDIR}
)

if(ENABLE_COVERAGE)
  coverage_evaluate()
endif()