Merge branch 'master' into fft (4874fcc3) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+26 −3

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ include(PreventInSourceBuilds)

		if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
		#release comes with -O3 by default
		set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
		set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
		endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
		string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)

		@@ -106,6 +106,8 @@ if(BUILD_LIB)
		endif()
		endif()

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

		if(NOT BUILD_EXE AND NOT BUILD_LIB)
		message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")
		endif()
		@@ -222,6 +224,9 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUI
		find_package(LAPACK)
		find_package(BLAS)
		if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		status(FATAL_ERROR "Cannot build internal linear algebra library with Ninja build tool due to lack for Fortran support")
		endif()
		enable_language(Fortran)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
		add_library(linalg STATIC ${LAPACK_SOURCES})
		@@ -298,6 +303,7 @@ include(Packages/USER-QUIP)
		include(Packages/USER-QMMM)
		include(Packages/USER-VTK)
		include(Packages/KIM)
		include(Packages/LATTE)
		include(Packages/MESSAGE)
		include(Packages/MSCG)
		include(Packages/COMPRESS)
		@@ -517,6 +523,19 @@ if(BUILD_EXE)
		set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
		install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
		install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1)
		endif()

		if(BUILD_TOOLS)
		add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp)
		install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR})

		# ninja-build currently does not support fortran. thus we skip building this tool
		if(NOT CMAKE_GENERATOR STREQUAL "Ninja")
		message(STATUS "Skipping building 'chain.x' with Ninja build tool due to lack of Fortran support")
		enable_language(Fortran)
		add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f)
		target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		enable_language(C)
		get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE)
		@@ -525,7 +544,6 @@ if(BUILD_EXE)
		target_link_libraries(msi2lmp m)
		install(TARGETS msi2lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
		install(FILES ${LAMMPS_DOC_DIR}/msi2lmp.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)

		endif()

		include(Documentation)
		@@ -655,5 +673,10 @@ if(PKG_KOKKOS)
		message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
		endif()
		if(PKG_KSPACE)
		message(STATUS "Using ${FFT} as FFT")
		message(STATUS "Using ${FFT} as primary FFT library")
		if(FFT_SINGLE)
		message(STATUS "Using single precision FFTs")
		else()
		message(STATUS "Using double precision FFTs")
		endif()
		endif()

cmake/Modules/Packages/KIM.cmake

+3 −0

Original line number	Diff line number	Diff line
		@@ -13,6 +13,9 @@ if(PKG_KIM)
		endif()
		option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
		if(DOWNLOAD_KIM)
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool")
		endif()
		message(STATUS "KIM-API download requested - we will build our own")
		enable_language(C)
		enable_language(Fortran)

cmake/Modules/Packages/KSPACE.cmake

+16 −12

Original line number	Diff line number	Diff line
		if(PKG_KSPACE)
		option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
		option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF)
		set(FFTW "FFTW3")
		if(FFT_SINGLE)
		set(FFTW "FFTW3F")
		@@ -7,26 +7,30 @@ if(PKG_KSPACE)
		endif()
		find_package(${FFTW} QUIET)
		if(${FFTW}_FOUND)
		set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
		set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package")
		else()
		set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
		endif()
		set(FFT_VALUES KISS ${FFTW} MKL CUFFT)
		set(FFT_VALUES KISS FFTW MKL CUFFT)
		set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
		validate_option(FFT FFT_VALUES)
		string(TOUPPER ${FFT} FFT)
		if(NOT FFT STREQUAL "KISS")
		find_package(${FFT} REQUIRED)
		if(NOT FFT STREQUAL "FFTW3F")
		add_definitions(-DFFT_FFTW)
		else()
		add_definitions(-DFFT_${FFT})
		endif()
		include_directories(${${FFT}_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})

		if(FFT STREQUAL "FFTW3")
		find_package(${FFTW} REQUIRED)
		add_definitions(-DFFT_FFTW3)
		include_directories(${${FFTW}_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES})
		elseif(FFT STREQUAL "MKL")
		find_package(MKL REQUIRED)
		add_definitions(-DFFT_MKL)
		include_directories(${MKL_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
		else()
		# last option is KISSFFT
		add_definitions(-DFFT_KISS)
		endif()

		set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
		set(FFT_PACK_VALUES array pointer memcpy)
		set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})

cmake/Modules/Packages/LATTE.cmake

+3 −0

Original line number	Diff line number	Diff line
		@@ -11,6 +11,9 @@ if(PKG_LATTE)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
		endif()
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		message(FATAL_ERROR "Cannot build downloaded LATTE library with Ninja build tool")
		endif()
		message(STATUS "LATTE download requested - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(latte_build

cmake/Modules/Packages/MSCG.cmake

+3 −0

Original line number	Diff line number	Diff line
		@@ -11,6 +11,9 @@ if(PKG_MSCG)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7")
		endif()
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		message(FATAL_ERROR "Cannot build downloaded MSCG library with Ninja build tool")
		endif()
		include(ExternalProject)
		if(NOT LAPACK_FOUND)
		set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")

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