Merge pull request #952 from caic99/develop

Build: revise CMakeLists

Author: dyzheng

CMakeLists.txt

@@ -5,7 +5,7 @@ cmake_minimum_required(VERSION 3.16)
 ########################################
 
 project(ABACUS
-    VERSION 2.2.0
+    VERSION 2.2.3
     DESCRIPTION "ABACUS is an electronic structure package based on DFT."
     HOMEPAGE_URL "https://github.com/deepmodeling/abacus-develop"
     LANGUAGES CXX
@@ -28,8 +28,10 @@ set(ABACUS_TEST_DIR ${CMAKE_CURRENT_SOURCE_DIR}/tests)
 set(ABACUS_BIN_PATH ${CMAKE_CURRENT_BINARY_DIR}/${ABACUS_BIN_NAME})
 include_directories(${ABACUS_SOURCE_DIR})
 add_executable(${ABACUS_BIN_NAME} source/main.cpp)
+set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
 add_compile_options(-O2 -g)
-SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-write-strings" )
+add_compile_options(-Wno-write-strings)
 
 find_package(Cereal REQUIRED)
 include_directories(${Cereal_INCLUDE_DIR})
@@ -52,10 +54,8 @@ if(USE_OPENMP)
   find_package(OpenMP REQUIRED)
   target_link_libraries(${ABACUS_BIN_NAME} OpenMP::OpenMP_CXX)
   add_compile_options(${OpenMP_CXX_FLAGS})
-  #add_compile_definitions(_OPENMP)
 endif()
 
-set(CMAKE_CXX_STANDARD 11)
 include(CheckLanguage)
 check_language(CUDA)
 if(CMAKE_CUDA_COMPILER)
@@ -71,7 +71,7 @@ if(CMAKE_CUDA_COMPILER)
     endif()
   else()
     if(NOT USE_CUDA AND NOT USE_CUSOLVER_LCAO)
-      message(WARNING "CUDA components detected, but both USE_CUDA and USE_CUSOLVER_LCAO set to OFF. \nNOT building CUDA version of ABACUS.")
+      message(STATUS "CUDA components detected, but both USE_CUDA and USE_CUSOLVER_LCAO set to OFF. NOT building CUDA version of ABACUS.")
     elseif (USE_CUDA AND USE_CUSOLVER_LCAO)
       message(FATAL_ERROR "USE_CUDA and USE_CUSOLVER_LCAO set, but now they not allowed to coexist.")
     endif()
@@ -88,8 +88,7 @@ if(USE_CUDA OR USE_CUSOLVER_LCAO)
   cmake_minimum_required(VERSION 3.18) # required by `CUDA_ARCHITECTURES` below
   set(CMAKE_CXX_STANDARD 14)
   set(CMAKE_CXX_EXTENSIONS ON)
-  set(CMAKE_CXX_STANDARD_REQUIRED ON)
-  set(CMAKE_CUDA_STANDARD 14)
+  set(CMAKE_CUDA_STANDARD ${CMAKE_CXX_STANDARD})
   set(CMAKE_CUDA_STANDARD_REQUIRED ON)
   set(CMAKE_CUDA_HOST_COMPILER ${CMAKE_CXX_COMPILER})
   enable_language(CUDA)
@@ -120,9 +119,7 @@ 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)
-  set(CMAKE_CXX_STANDARD 11)
-  SET(CMAKE_HIP_STANDARD 11)
-  # set(CMAKE_CXX_STANDARD_REQUIRED True)
+  SET(CMAKE_HIP_STANDARD ${CMAKE_CXX_STANDARD})
   list(APPEND CMAKE_PREFIX_PATH /opt/rocm/hip /opt/rocm)
   list(APPEND CMAKE_SYSTEM_PREFIX_PATH "/opt/rocm/hip")
 
@@ -145,6 +142,9 @@ if(USE_ROCM)
 endif()
 
 if(ENABLE_ASAN)
+  if (CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
+    message(FATAL_ERROR "Address Sanitizer is not supported on Intel compiler.")
+  endif()
   add_compile_options(
     -fsanitize=address
     -fno-omit-frame-pointer
@@ -206,13 +206,16 @@ if(ENABLE_DEEPKS)
     FetchContent_Declare(
       libnpy
       GIT_REPOSITORY https://github.com/llohse/libnpy.git
+      GIT_SHALLOW TRUE
+      GIT_PROGRESS TRUE
     )
     FetchContent_MakeAvailable(libnpy)
   endif()
   include_directories(${libnpy_SOURCE_DIR}/include)
   add_compile_definitions(__DEEPKS)
 endif()
 
+list(APPEND math_libs m)
 target_link_libraries(${ABACUS_BIN_NAME} ${math_libs})
 
 if(DEFINED Libxc_DIR)
@@ -244,17 +247,18 @@ add_compile_definitions(
 )
 
 IF (BUILD_TESTING)
+  set(CMAKE_CXX_STANDARD 14) # Required in orbital
   include(CTest)
   enable_testing()
-  find_package(Threads)
-  set(CMAKE_CXX_STANDARD_REQUIRED ON)
   find_package(GTest HINTS /usr/local/lib/ ${GTEST_DIR})
   if(NOT ${GTest_FOUND})
     include(FetchContent)
     FetchContent_Declare(
       googletest
       GIT_REPOSITORY https://github.com/google/googletest.git
       GIT_TAG "origin/main"
+      GIT_SHALLOW TRUE
+      GIT_PROGRESS TRUE
     )
     FetchContent_MakeAvailable(googletest)
   endif()
@@ -267,8 +271,11 @@ IF (BUILD_TESTING)
     add_executable(${UT_TARGET} ${UT_SOURCES})
     #dependencies & link library
     target_link_libraries(${UT_TARGET} ${UT_LIBS}
-      OpenMP::OpenMP_CXX pthread GTest::gtest_main GTest::gmock_main)
-    install(TARGETS ${UT_TARGET} DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests )
+      Threads::Threads GTest::gtest_main GTest::gmock_main)
+    if(USE_OPENMP)
+      target_link_libraries(${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}>
@@ -302,7 +309,6 @@ target_link_libraries(${ABACUS_BIN_NAME}
     hamilt
     psi
     esolver
-    -lm
 )
 
 install(PROGRAMS ${ABACUS_BIN_PATH}

source/module_orbital/CMakeLists.txt

@@ -15,8 +15,6 @@ add_library(
     parallel_orbitals.cpp
 )
 
-set(CMAKE_CXX_STANDARD_REQUIRED ON) 
 IF (BUILD_TESTING)
-  set(CMAKE_CXX_STANDARD 14)
   add_subdirectory(test)
 endif()

source/module_xc/test/CMakeLists.txt

@@ -2,5 +2,6 @@ remove_definitions(-DUSE_LIBXC)
 
 AddTest(
   TARGET XCTest_PBE
+  LIBS MPI::MPI_CXX # required by global.h; for details, `remove_definitions(-D__MPI)`.
   SOURCES test_xc.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp ../xc_funct_exch_gga.cpp ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp
 )