Merge branch 'master' into viscosity (5062d57c) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+15 −20

Original line number	Original line	Diff line number	Diff line
	@@ -160,9 +160,6 @@ else()
	enable_language(C)		enable_language(C)
	file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)		file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
	add_library(mpi_stubs STATIC ${MPI_SOURCES})		add_library(mpi_stubs STATIC ${MPI_SOURCES})
	if(NOT BUILD_SHARED_LIBS)
	install(TARGETS mpi_stubs EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	endif()
	set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE})		set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE})
	target_include_directories(mpi_stubs PUBLIC $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS> $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/lammps/mpi>)		target_include_directories(mpi_stubs PUBLIC $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS> $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/lammps/mpi>)
	install(FILES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps/mpi)		install(FILES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps/mpi)
	@@ -249,9 +246,6 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
	enable_language(Fortran)		enable_language(Fortran)
	file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
	add_library(linalg STATIC ${LAPACK_SOURCES})		add_library(linalg STATIC ${LAPACK_SOURCES})
	if(NOT BUILD_SHARED_LIBS)
	install(TARGETS linalg EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	endif()
	set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE})		set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE})
	set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")		set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")
	set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")		set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")
	@@ -411,9 +405,6 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)
	${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c		${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
	${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)		${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
	add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})		add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
	if(NOT BUILD_SHARED_LIBS)
	install(TARGETS ${PKG_LIB} EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	endif()
	set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE})		set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE})
	target_link_libraries(lammps PRIVATE ${PKG_LIB})		target_link_libraries(lammps PRIVATE ${PKG_LIB})
	if(PKG_LIB STREQUAL awpmd)		if(PKG_LIB STREQUAL awpmd)
	@@ -520,14 +511,15 @@ endif()

	set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})		set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
	set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})		set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
	install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	target_include_directories(lammps PUBLIC $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>)		target_include_directories(lammps PUBLIC $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>)
	file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps)		file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps)
	foreach(_HEADER ${LAMMPS_CXX_HEADERS})		foreach(_HEADER ${LAMMPS_CXX_HEADERS})
	add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER})		add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER})
	add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER})		add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER})
	add_dependencies(lammps ${_HEADER})		add_dependencies(lammps ${_HEADER})
			if(BUILD_SHARED_LIBS)
	install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)		install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
			endif()
	endforeach()		endforeach()
	target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}/includes>)		target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}/includes>)
	add_library(LAMMPS::lammps ALIAS lammps)		add_library(LAMMPS::lammps ALIAS lammps)
	@@ -536,6 +528,8 @@ set(LAMMPS_API_DEFINES)
	foreach(_DEF ${LAMMPS_DEFINES})		foreach(_DEF ${LAMMPS_DEFINES})
	set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${_DEF}")		set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${_DEF}")
	endforeach()		endforeach()
			if(BUILD_SHARED_LIBS)
			install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)		configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)
	install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)		install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
	install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)		install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)
	@@ -545,6 +539,7 @@ include(CMakePackageConfigHelpers)
	configure_file(LAMMPSConfig.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake @ONLY)		configure_file(LAMMPSConfig.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake @ONLY)
	write_basic_package_version_file("LAMMPSConfigVersion.cmake" VERSION ${PROJECT_VERSION} COMPATIBILITY ExactVersion)		write_basic_package_version_file("LAMMPSConfigVersion.cmake" VERSION ${PROJECT_VERSION} COMPATIBILITY ExactVersion)
	install(FILES "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake" "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfigVersion.cmake" DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)		install(FILES "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake" "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfigVersion.cmake" DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)
			endif()
	install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1)		install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1)

	if(BUILD_TOOLS)		if(BUILD_TOOLS)

cmake/LAMMPSConfig.cmake.in

+1 −77

Original line number	Original line	Diff line number	Diff line
	set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_LIST_DIR})		list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_LIST_DIR})
	include(CMakeFindDependencyMacro)		include(CMakeFindDependencyMacro)
	if(@BUILD_MPI@)		if(@BUILD_MPI@)
	find_dependency(MPI REQUIRED CXX)		find_dependency(MPI REQUIRED CXX)
	@@ -8,80 +8,4 @@ if(@PKG_KSPACE@)
	find_dependency(@FFTW@ REQUIRED MODULE)		find_dependency(@FFTW@ REQUIRED MODULE)
	endif()		endif()
	endif()		endif()
	if(NOT @BUILD_SHARED_LIBS@)
	if(@BUILD_OMP@)
	find_dependency(OpenMP REQUIRED)
	endif()
	if(@WITH_JPEG@)
	find_dependency(JPEG REQUIRED)
	endif()
	if(@WITH_PNG@)
	find_dependency(PNG REQUIRED)
	find_dependency(ZLIB REQUIRED)
	endif()
	if(@PKG_KIM@)
	find_dependency(PkgConfig REQUIRED)
	pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=@KIM-API_MIN_VERSION@)
	if(@CURL_FOUND@)
	find_dependency(CURL REQUIRED)
	endif()
	endif()
	if(@PKG_USER-SMD@)
	find_dependency(Eigen3 NO_MODULE REQUIRED)
	endif()
	if(@PKG_USER-SCAFACOS@)
	find_dependency(PkgConfig REQUIRED)
	find_ependency(GSL REQUIRED)
	find_dependency(MPI REQUIRED C Fortran)
	pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)
	endif()
	if(@PKG_PYTHON@ AND NOT CMAKE_VERSION VERSION_LESS 3.12)
	find_package(Python REQUIRED COMPONENTS Development)
	endif()
	if(@PKG_COMPRESS@)
	find_dependency(ZLIB REQUIRED)
	endif()
	if(@PKG_KOKKOS@)
	if(@EXTERNAL_KOKKOS@)
	find_dependency(Kokkos 3 REQUIRED)
	endif()
	endif()
	if(@PKG_VORONOI@)
	find_dependency(VORO REQUIRED)
	endif()
	if(@PKG_USER-INTEL@)
	if(@INTEL_LRT_MODE@ STREQUAL "THREADS")
	find_dependency(Threads REQUIRED)
	endif()
	if(@TBB_MALLOC_FOUND@)
	find_ependency(TBB_MALLOC REQUIRED)
	endif()
	endif()
	if(@PKG_USER-ADIOS@)
	find_ependency(ADIOS2 REQUIRED)
	endif()
	if(@PKG_LATTE@)
	find_ependency(LATTE REQUIRED)
	endif()
	if(@PKG_MESSAGE@)
	if(@MESSAGE_ZMQ@)
	find_ependency(ZMQ REQUIRED)
	endif()
	endif()
	if(@PKG_MSCG@)
	find_ependency(GSL REQUIRED)
	find_ependency(MSCG REQUIRED)
	endif()
	if(@USER-NETCDF@)
	if(@NETCDF_FOUND@)
	find_ependency(NetCDF REQUIRED)
	endif()
	if(@PNETCDF_FOUND@)
	find_ependency(PNetCDF REQUIRED)
	endif()
	endif()
	if(@PKG_QUIP@)
	find_ependency(QUIP REQUIRED)
	endif()
	endif()
	include("${CMAKE_CURRENT_LIST_DIR}/LAMMPS_Targets.cmake")		include("${CMAKE_CURRENT_LIST_DIR}/LAMMPS_Targets.cmake")

cmake/Modules/Packages/GPU.cmake

+0 −3

Original line number	Original line	Diff line number	Diff line
	@@ -365,9 +365,6 @@ if(NOT BUILD_MPI)
	else()		else()
	target_link_libraries(gpu PRIVATE MPI::MPI_CXX)		target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
	endif()		endif()
	if(NOT BUILD_SHARED_LIBS)
	install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	endif()
	target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})		target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})
	set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE})		set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE})
	target_sources(lammps PRIVATE ${GPU_SOURCES})		target_sources(lammps PRIVATE ${GPU_SOURCES})

cmake/Modules/Packages/KIM.cmake

+0 −3

Original line number	Original line	Diff line number	Diff line
	@@ -56,9 +56,6 @@ if(DOWNLOAD_KIM)
	INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api")		INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api")
	target_link_libraries(lammps PRIVATE LAMMPS::KIM)		target_link_libraries(lammps PRIVATE LAMMPS::KIM)
	add_dependencies(LAMMPS::KIM kim_build)		add_dependencies(LAMMPS::KIM kim_build)
	if(NOT BUILD_SHARED_LIBS)
	install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
	endif()
	else()		else()
	find_package(PkgConfig REQUIRED)		find_package(PkgConfig REQUIRED)
	pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})		pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})

cmake/Modules/Packages/KOKKOS.cmake

+0 −3

Original line number	Original line	Diff line number	Diff line
	@@ -49,9 +49,6 @@ if(DOWNLOAD_KOKKOS)
	INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})		INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
	target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)		target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)
	add_dependencies(LAMMPS::KOKKOS kokkos_build)		add_dependencies(LAMMPS::KOKKOS kokkos_build)
	if(NOT BUILD_SHARED_LIBS)
	install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
	endif()
	elseif(EXTERNAL_KOKKOS)		elseif(EXTERNAL_KOKKOS)
	find_package(Kokkos 3.1)		find_package(Kokkos 3.1)
	if(NOT Kokkos_FOUND)		if(NOT Kokkos_FOUND)

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