Merge branch 'master' into kk_dihedral_charmm (fe9e6736) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+9 −10

Original line number	Diff line number	Diff line
		@@ -135,23 +135,20 @@ if(PKG_USER-ADIOS)
		target_link_libraries(lammps PRIVATE adios2::adios2)
		endif()

		if (CMAKE_SYSTEM_NAME STREQUAL Windows)
		option(BUILD_MPI "Build MPI version" OFF)
		else()
		# do MPI detection after language activation,
		# in case MPI for these languages is required
		if(NOT CMAKE_CROSSCOMPILING)
		set(MPI_CXX_SKIP_MPICXX TRUE)
		find_package(MPI QUIET)
		option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
		else()
		option(BUILD_MPI "Build MPI version" OFF)
		endif()

		if(BUILD_MPI)
		# We use a non-standard procedure to compile with MPI on windows
		if (CMAKE_SYSTEM_NAME STREQUAL Windows)
		# We use a non-standard procedure to cross-compile with MPI on Windows
		if((CMAKE_SYSTEM_NAME STREQUAL Windows) AND CMAKE_CROSSCOMPILING)
		include(MPI4WIN)
		target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
		else()
		set(MPI_CXX_SKIP_MPICXX ON)
		find_package(MPI REQUIRED)
		target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
		option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
		@@ -332,8 +329,9 @@ set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific opt
		separate_arguments(CMAKE_TUNE_FLAGS)
		include(CheckCXXCompilerFlag)
		foreach(_FLAG ${CMAKE_TUNE_FLAGS})
		check_cxx_compiler_flag("${_FLAG}" COMPILER_SUPPORTS${_FLAG})
		if(COMPILER_SUPPORTS${_FLAG})
		string(REGEX REPLACE "[=\"]" "" _FLAGX ${_FLAG})
		check_cxx_compiler_flag("${_FLAG}" COMPILER_SUPPORTS${_FLAGX})
		if(COMPILER_SUPPORTS${_FLAGX})
		target_compile_options(lammps PRIVATE ${_FLAG})
		else()
		message(WARNING "${_FLAG} found in CMAKE_TUNE_FLAGS, but not supported by the compiler, skipping")
		@@ -705,6 +703,7 @@ else()
		endif()
		if(BUILD_MPI)
		message(STATUS "<<< MPI flags >>>
		-- MPI_defines: ${MPI_CXX_COMPILE_DEFINITIONS}
		-- MPI includes: ${MPI_CXX_INCLUDE_PATH}
		-- MPI libraries: ${MPI_CXX_LIBRARIES};${MPI_Fortran_LIBRARIES}")
		endif()

cmake/Modules/MPI4WIN.cmake

+5 −0

Original line number	Diff line number	Diff line
		@@ -23,3 +23,8 @@ set_target_properties(MPI::MPI_CXX PROPERTIES
		INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
		INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
		add_dependencies(MPI::MPI_CXX mpi4win_build)

		# set variables for status reporting at the end of CMake run
		set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
		set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
		set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")

cmake/Modules/Packages/GPU.cmake

+13 −2

Original line number	Diff line number	Diff line
		@@ -330,7 +330,7 @@ elseif(GPU_API STREQUAL "HIP")

		if(HIP_PLATFORM STREQUAL "nvcc")
		target_compile_definitions(gpu PRIVATE -D__HIP_PLATFORM_NVCC__)
		target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/include)
		target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/../include)
		target_include_directories(gpu PRIVATE ${CUDA_INCLUDE_DIRS})
		target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})

		@@ -338,6 +338,12 @@ elseif(GPU_API STREQUAL "HIP")
		target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/include)
		target_include_directories(hip_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
		target_link_libraries(hip_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
		elseif(HIP_PLATFORM STREQUAL "hcc")
		target_compile_definitions(gpu PRIVATE -D__HIP_PLATFORM_HCC__)
		target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/../include)

		target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_HCC__)
		target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/../include)
		endif()

		target_link_libraries(lammps PRIVATE gpu)
		@@ -353,7 +359,12 @@ RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)

		get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)

		if(NOT BUILD_MPI)
		# mpistubs is aliased to MPI::MPI_CXX, but older versions of cmake won't work forward the include path
		target_link_libraries(gpu PRIVATE mpi_stubs)
		else()
		target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
		endif()
		if(NOT BUILD_SHARED_LIBS)
		install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
		endif()

cmake/Modules/Packages/LATTE.cmake

+9 −1

Original line number	Diff line number	Diff line
		enable_language(Fortran)

		# using lammps in a super-build setting
		if(TARGET LATTE::latte)
		target_link_libraries(lammps PRIVATE LATTE::latte)
		return()
		endif()

		find_package(LATTE)
		if(LATTE_FOUND)
		set(DOWNLOAD_LATTE_DEFAULT OFF)
		@@ -35,5 +42,6 @@ else()
		if(NOT LATTE_FOUND)
		message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
		endif()
		target_link_libraries(lammps PRIVATE LATTE::latte)
		# latte needs lapack
		target_link_libraries(lammps PRIVATE LATTE::latte ${LAPACK_LIBRARIES})
		endif()

cmake/presets/clang.cmake

+1 −1

Original line number	Diff line number	Diff line
		@@ -2,7 +2,7 @@

		set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE)
		set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE)
		set(CMAKE_CXX_FLAGS "-Wall -Wextra -g -O2 -DNDEBG" CACHE STRING "" FORCE)
		set(CMAKE_CXX_FLAGS "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
		set(MPI_CXX "clang++" CACHE STRING "" FORCE)
		set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
		unset(HAVE_OMP_H_INCLUDE CACHE)

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