Merge branch 'master' into next_lammps_version (5951555d) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+69 −90

Original line number	Original line	Diff line number	Diff line
	@@ -81,51 +81,29 @@ endif()
	########################################################################		########################################################################
	# User input options #		# User input options #
	########################################################################		########################################################################
	option(BUILD_EXE "Build lmp binary" ON)
	if(BUILD_EXE)
	set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")		set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")
	mark_as_advanced(LAMMPS_MACHINE)		mark_as_advanced(LAMMPS_MACHINE)
	if(LAMMPS_MACHINE)		if(LAMMPS_MACHINE)
	set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")		set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")
	endif()		endif()
	set(LAMMPS_BINARY lmp${LAMMPS_MACHINE})		set(LAMMPS_BINARY lmp${LAMMPS_MACHINE})
	endif()

	option(BUILD_LIB "Build LAMMPS library" OFF)
	if(BUILD_LIB)
	option(BUILD_SHARED_LIBS "Build shared library" OFF)		option(BUILD_SHARED_LIBS "Build shared library" OFF)
	if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg		if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
	set(CMAKE_POSITION_INDEPENDENT_CODE ON)		set(CMAKE_POSITION_INDEPENDENT_CODE ON)
	endif()		endif()
	set(LAMMPS_LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file")
	mark_as_advanced(LAMMPS_LIB_SUFFIX)
	if(LAMMPS_LIB_SUFFIX)
	set(LAMMPS_LIB_SUFFIX "_${LAMMPS_LIB_SUFFIX}")
	endif()
	endif()

	option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)		option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)

	include(GNUInstallDirs)		include(GNUInstallDirs)
	file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)		file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
	if(BUILD_LIB)
	file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)		file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
	list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES})		list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES})
	add_library(lammps ${ALL_SOURCES})		add_library(lammps ${ALL_SOURCES})
	if(BUILD_EXE)
	add_executable(lmp ${MAIN_SOURCES})		add_executable(lmp ${MAIN_SOURCES})
	target_link_libraries(lmp PRIVATE lammps)		target_link_libraries(lmp PRIVATE lammps)
	set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})		set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
	install(TARGETS lmp EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})		install(TARGETS lmp EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})
	endif()
	else()
	if(NOT BUILD_EXE)
	message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")
	endif()
	add_executable(lammps ${ALL_SOURCES})
	set_target_properties(lammps PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
	install(TARGETS lammps DESTINATION ${CMAKE_INSTALL_BINDIR})
	endif()

	option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)		option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)

	@@ -185,10 +163,10 @@ 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(BUILD_LIB AND NOT BUILD_SHARED_LIBS)		if(NOT BUILD_SHARED_LIBS)
	install(TARGETS mpi_stubs EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})		install(TARGETS mpi_stubs EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	endif()		endif()
	set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_LIB_SUFFIX})		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)
	if(BUILD_SHARED_LIBS)		if(BUILD_SHARED_LIBS)
	@@ -274,10 +252,10 @@ 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(BUILD_LIB AND NOT BUILD_SHARED_LIBS)		if(NOT BUILD_SHARED_LIBS)
	install(TARGETS linalg EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})		install(TARGETS linalg EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	endif()		endif()
	set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_LIB_SUFFIX})		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>")
	else()		else()
	@@ -435,10 +413,10 @@ 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(BUILD_LIB AND NOT BUILD_SHARED_LIBS)		if(NOT BUILD_SHARED_LIBS)
	install(TARGETS ${PKG_LIB} EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})		install(TARGETS ${PKG_LIB} EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	endif()		endif()
	set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_LIB_SUFFIX})		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)
	target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)		target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
	@@ -535,7 +513,6 @@ list (FIND LANGUAGES "Fortran" _index)
	if (${_index} GREATER -1)		if (${_index} GREATER -1)
	target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})		target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
	endif()		endif()
	if(BUILD_LIB)
	set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h		set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h
	input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h		input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h
	pair.h pointers.h region.h timer.h universe.h update.h variable.h)		pair.h pointers.h region.h timer.h universe.h update.h variable.h)
	@@ -543,7 +520,7 @@ if(BUILD_LIB)
	list(APPEND LAMMPS_CXX_HEADERS exceptions.h)		list(APPEND LAMMPS_CXX_HEADERS exceptions.h)
	endif()		endif()

	set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX})		set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${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})		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}>)
	@@ -561,18 +538,16 @@ if(BUILD_LIB)
	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()
	configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.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_LIB_SUFFIX}.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)
			file(GLOB MODULE_FILES ${CMAKE_CURRENT_SOURCE_DIR}/Modules/Find*.cmake)
			install(FILES ${MODULE_FILES} DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)
	include(CMakePackageConfigHelpers)		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()

	if(BUILD_EXE)
	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)
	endif()

	if(BUILD_TOOLS)		if(BUILD_TOOLS)
	add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp)		add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp)
	@@ -623,16 +598,19 @@ install(
	# conventional build. Only available, if a shared library is built.		# conventional build. Only available, if a shared library is built.
	# This is primarily for people that only want to use the Python wrapper.		# This is primarily for people that only want to use the Python wrapper.
	###############################################################################		###############################################################################
	if(BUILD_LIB AND BUILD_SHARED_LIBS)		if(BUILD_SHARED_LIBS)
	if(CMAKE_VERSION VERSION_LESS 3.12)		if(CMAKE_VERSION VERSION_LESS 3.12)
	find_package(PythonInterp) # Deprecated since version 3.12		find_package(PythonInterp) # Deprecated since version 3.12
			if(PYTHONINTERP_FOUND)
			set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
			endif()
	else()		else()
	find_package(Python COMPONENTS Interpreter)		find_package(Python COMPONENTS Interpreter)
	endif()		endif()
	if (PYTHON_EXECUTABLE)		if (Python_EXECUTABLE)
	add_custom_target(		add_custom_target(
	install-python		install-python
	${PYTHON_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h		${Python_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h
	-m ${LAMMPS_PYTHON_DIR}/lammps.py		-m ${LAMMPS_PYTHON_DIR}/lammps.py
	-l ${CMAKE_BINARY_DIR}/liblammps${CMAKE_SHARED_LIBRARY_SUFFIX}		-l ${CMAKE_BINARY_DIR}/liblammps${CMAKE_SHARED_LIBRARY_SUFFIX}
	WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR}		WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR}
	@@ -653,14 +631,17 @@ endif()
	# LAMMPS for package managers and with different prefix settings.		# LAMMPS for package managers and with different prefix settings.
	# This requires either a shared library or that the PYTHON package is included.		# This requires either a shared library or that the PYTHON package is included.
	###############################################################################		###############################################################################
	if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON))		if(BUILD_SHARED_LIBS OR PKG_PYTHON)
	if(CMAKE_VERSION VERSION_LESS 3.12)		if(CMAKE_VERSION VERSION_LESS 3.12)
	find_package(PythonInterp) # Deprecated since version 3.12		find_package(PythonInterp) # Deprecated since version 3.12
			if(PYTHONINTERP_FOUND)
			set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
			endif()
	else()		else()
	find_package(Python COMPONENTS Interpreter)		find_package(Python COMPONENTS Interpreter)
	endif()		endif()
	if (PYTHON_EXECUTABLE)		if (Python_EXECUTABLE)
	execute_process(COMMAND ${PYTHON_EXECUTABLE}		execute_process(COMMAND ${Python_EXECUTABLE}
	-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"		-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
	OUTPUT_VARIABLE PYTHON_DEFAULT_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)		OUTPUT_VARIABLE PYTHON_DEFAULT_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
	set(PYTHON_INSTDIR ${PYTHON_DEFAULT_INSTDIR} CACHE PATH "Installation folder for LAMMPS Python module")		set(PYTHON_INSTDIR ${PYTHON_DEFAULT_INSTDIR} CACHE PATH "Installation folder for LAMMPS Python module")
	@@ -713,9 +694,7 @@ if (${_index} GREATER -1)
	C Flags: ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")		C Flags: ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
	endif()		endif()
	message(STATUS "<<< Linker flags: >>>")		message(STATUS "<<< Linker flags: >>>")
	if(BUILD_EXE)
	message(STATUS "Executable name: ${LAMMPS_BINARY}")		message(STATUS "Executable name: ${LAMMPS_BINARY}")
	endif()
	if(CMAKE_EXE_LINKER_FLAGS)		if(CMAKE_EXE_LINKER_FLAGS)
	message(STATUS "Executable linker flags: ${CMAKE_EXE_LINKER_FLAGS}")		message(STATUS "Executable linker flags: ${CMAKE_EXE_LINKER_FLAGS}")
	endif()		endif()

cmake/LAMMPSConfig.cmake.in

+39 −48

Original line number	Original line	Diff line number	Diff line
			set(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)
	endif()		endif()
	if(@PKG_KSPACE@)		if(@PKG_KSPACE@)
	if(@FFT@ STREQUAL "FFTW3")		if(@FFT@ STREQUAL "FFTW3")
	if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3)		find_dependency(@FFTW@ REQUIRED MODULE)
	add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)
	set_target_properties(FFTW3::FFTW3 PROPERTIES
	IMPORTED_LINK_INTERFACE_LANGUAGES "C"
	IMPORTED_LOCATION "@FFTW3_LIBRARY@"
	INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_INCLUDE_DIRS@")
	endif()
	if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F)
	add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED)
	set_target_properties(FFTW3F::FFTW3F PROPERTIES
	IMPORTED_LINK_INTERFACE_LANGUAGES "C"
	IMPORTED_LOCATION "@FFTW3F_LIBRARY@"
	INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@")
	endif()
	endif()		endif()
	endif()		endif()
	if(NOT @BUILD_SHARED_LIBS@)		if(NOT @BUILD_SHARED_LIBS@)
			if(@BUILD_OMP@)
			find_dependency(OpenMP REQUIRED)
			endif()
	if(@WITH_JPEG@)		if(@WITH_JPEG@)
	find_dependency(JPEG REQUIRED)		find_dependency(JPEG REQUIRED)
	endif()		endif()
	@@ -28,36 +19,20 @@ if(NOT @BUILD_SHARED_LIBS@)
	find_dependency(PNG REQUIRED)		find_dependency(PNG REQUIRED)
	find_dependency(ZLIB REQUIRED)		find_dependency(ZLIB REQUIRED)
	endif()		endif()
	if(@PKG_KIM@ AND NOT @DOWNLOAD_KIM@)		if(@PKG_KIM@)
	find_dependency(PkgConfig REQUIRED)		find_dependency(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@)
	if(@CURL_FOUND@)		if(@CURL_FOUND@)
	find_dependency(CURL REQUIRED)		find_dependency(CURL REQUIRED)
	endif()		endif()
	endif()		endif()
	if(@PKG_USER-SMD@ AND NOT @DOWNLOAD_EIGEN3@)		if(@PKG_USER-SMD@)
	find_dependency(Eigen3 NO_MODULE REQUIRED)		find_dependency(Eigen3 NO_MODULE REQUIRED)
	endif()		endif()
	if(@PKG_KSPACE@)		if(@PKG_USER-SCAFACOS@)
	if(@FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@)
	if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP)
	add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)
	set_target_properties(FFTW3::FFTW3_OMP PROPERTIES
	IMPORTED_LINK_INTERFACE_LANGUAGES "C"
	IMPORTED_LOCATION "@FFTW3_OMP_LIBRARY@"
	INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_OMP_INCLUDE_DIRS@")
	endif()
	if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F_OMP)
	add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED)
	set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES
	IMPORTED_LINK_INTERFACE_LANGUAGES "C"
	IMPORTED_LOCATION "@FFTW3F_OMP_LIBRARY@"
	INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@")
	endif()
	endif()
	endif()
	if(@PKG_USER-SCAFACOS@ AND NOT @DOWNLOAD_SCAFACOS@)
	find_dependency(PkgConfig REQUIRED)		find_dependency(PkgConfig REQUIRED)
			find_ependency(GSL REQUIRED)
			find_dependency(MPI REQUIRED C Fortran)
	pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)		pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)
	endif()		endif()
	if(@PKG_PYTHON@ AND NOT CMAKE_VERSION VERSION_LESS 3.12)		if(@PKG_PYTHON@ AND NOT CMAKE_VERSION VERSION_LESS 3.12)
	@@ -71,26 +46,42 @@ if(NOT @BUILD_SHARED_LIBS@)
	find_dependency(Kokkos 3 REQUIRED)		find_dependency(Kokkos 3 REQUIRED)
	endif()		endif()
	endif()		endif()
	if(@PKG_VORONOI@ AND NOT @DOWNLOAD_VORO@)		if(@PKG_VORONOI@)
	if(NOT TARGET VORO::VORO)		find_dependency(VORO REQUIRED)
	add_library(VORO::VORO UNKNOWN IMPORTED)
	set_target_properties(VORO::VORO PROPERTIES
	IMPORTED_LOCATION "@VORO_LIBRARY@"
	INTERFACE_INCLUDE_DIRECTORIES "@VORO_INCLUDE_DIR@")
	endif()
	endif()		endif()
	if(@PKG_USER-INTEL@)		if(@PKG_USER-INTEL@)
	if(@INTEL_LRT_MODE@ STREQUAL "THREADS")		if(@INTEL_LRT_MODE@ STREQUAL "THREADS")
	find_dependency(Threads REQUIRED)		find_dependency(Threads REQUIRED)
	endif()		endif()
	if(@TBB_MALLOC_FOUND@)		if(@TBB_MALLOC_FOUND@)
	if(NOT TARGET TBB::TBB_MALLOC)		find_ependency(TBB_MALLOC REQUIRED)
	add_library(TBB::TBB_MALLOC UNKNOWN IMPORTED)		endif()
	set_target_properties(TBB::TBB_MALLOC PROPERTIES		endif()
	IMPORTED_LOCATION "@TBB_MALLOC_LIBRARY@"		if(@PKG_USER-ADIOS@)
	INTERFACE_INCLUDE_DIRECTORIES "@TBB_MALLOC_INCLUDE_DIR@")		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()
	endif()		endif()
			if(@PKG_QUIP@)
			find_ependency(QUIP REQUIRED)
	endif()		endif()
	endif()		endif()
	include("${CMAKE_CURRENT_LIST_DIR}/LAMMPS_Targets.cmake")		include("${CMAKE_CURRENT_LIST_DIR}/LAMMPS_Targets.cmake")

cmake/Modules/Documentation.cmake

+37 −5

Original line number	Original line	Diff line number	Diff line
	###############################################################################		###############################################################################
	# Build documentation		# Build documentation
	###############################################################################		###############################################################################
	option(BUILD_DOC "Build LAMMPS documentation" OFF)		option(BUILD_DOC "Build LAMMPS HTML documentation" OFF)
	if(BUILD_DOC)		if(BUILD_DOC)
	include(ProcessorCount)
	ProcessorCount(NPROCS)
	find_package(PythonInterp 3 REQUIRED)		find_package(PythonInterp 3 REQUIRED)

	set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv)		set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv)
	@@ -26,15 +24,49 @@ if(BUILD_DOC)
	COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters		COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
	)		)

			# download mathjax distribution and unpack to folder "mathjax"
			file(DOWNLOAD "https://github.com/mathjax/MathJax/archive/3.0.5.tar.gz"
			"${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz"
			EXPECTED_MD5 5d9d3799cce77a1a95eee6be04eb68e7)

			if(NOT EXISTS ${CMAKE_CURRENT_BINARY_DIR}/mathjax)
			execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
			file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
			execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${CMAKE_CURRENT_BINARY_DIR}/mathjax)
			endif()
			file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/html/_static/mathjax)
			file(COPY ${CMAKE_CURRENT_BINARY_DIR}/mathjax/es5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/html/_static/mathjax/)

			# note, this may run in parallel with other tasks, so we must not use multiple processes here
	add_custom_command(		add_custom_command(
	OUTPUT html		OUTPUT html
	DEPENDS ${DOC_SOURCES} docenv requirements.txt		DEPENDS ${DOC_SOURCES} docenv requirements.txt
	COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${LAMMPS_DOC_DIR}/src html		COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${LAMMPS_DOC_DIR}/src html
			)

			# copy selected image files to html output tree
			file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/html/JPG)
			set(HTML_EXTRA_IMAGES balance_nonuniform.jpg balance_rcb.jpg
			balance_uniform.jpg bow_tutorial_01.png bow_tutorial_02.png
			bow_tutorial_03.png bow_tutorial_04.png bow_tutorial_05.png
			dump1.jpg dump2.jpg examples_mdpd.gif gran_funnel.png gran_mixer.png
			hop1.jpg hop2.jpg saed_ewald_intersect.jpg saed_mesh.jpg
			screenshot_atomeye.jpg screenshot_gl.jpg screenshot_pymol.jpg
			screenshot_vmd.jpg sinusoid.jpg xrd_mesh.jpg)
			set(HTML_IMAGE_TARGETS "")
			foreach(_IMG ${HTML_EXTRA_IMAGES})
			string(PREPEND _IMG JPG/)
			list(APPEND HTML_IMAGE_TARGETS "html/${_IMG}")
			add_custom_command(
			OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/html/${_IMG}
			DEPENDS ${LAMMPS_DOC_DIR}/src/${_IMG} html/JPG
			COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/src/${_IMG} ${CMAKE_BINARY_DIR}/html/${_IMG}
	)		)
			endforeach()

	add_custom_target(		add_custom_target(
	doc ALL		doc ALL
	DEPENDS html		DEPENDS html html/_static/mathjax/es5 ${HTML_IMAGE_TARGETS}
	SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES}		SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES}
	)		)

cmake/Modules/Packages/GPU.cmake

+4 −6

cmake/Modules/Packages/KIM.cmake

+1 −1

Original line number	Original line	Diff line number	Diff line
	@@ -51,7 +51,7 @@ 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(BUILD_LIB AND NOT BUILD_SHARED_LIBS)		if(NOT BUILD_SHARED_LIBS)
	install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")		install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
	endif()		endif()
	else()		else()

Original line number	Original line	Diff line number	Diff line
	@@ -38,7 +38,7 @@ if(GPU_API STREQUAL "CUDA")
	set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")		set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
	endif()		endif()

	set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")		set(GPU_ARCH "sm_50" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")

	file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.].cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.].cu)		file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.].cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.].cu)
	list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)		list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
	@@ -96,7 +96,6 @@ if(GPU_API STREQUAL "CUDA")
	endforeach()		endforeach()
	set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")		set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")


	add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})		add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
	target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})		target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
	target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})		target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
	@@ -113,7 +112,6 @@ if(GPU_API STREQUAL "CUDA")
	target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})		target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
	target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})		target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})


	elseif(GPU_API STREQUAL "OPENCL")		elseif(GPU_API STREQUAL "OPENCL")
	if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")		if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
	# download and unpack support binaries for compilation of windows binaries.		# download and unpack support binaries for compilation of windows binaries.
	@@ -213,7 +211,7 @@ elseif(GPU_API STREQUAL "HIP")
	set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture")		set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture")
	elseif(HIP_PLATFORM STREQUAL "nvcc")		elseif(HIP_PLATFORM STREQUAL "nvcc")
	find_package(CUDA REQUIRED)		find_package(CUDA REQUIRED)
	set(HIP_ARCH "sm_30" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)")		set(HIP_ARCH "sm_50" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)")

	# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice		# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
	# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture		# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
	@@ -356,10 +354,10 @@ RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
	get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)		get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)

	target_link_libraries(gpu PRIVATE MPI::MPI_CXX)		target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
	if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)		if(NOT BUILD_SHARED_LIBS)
	install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})		install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
	endif()		endif()
	target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})		target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})

Admin message