Merge branch 'master' into molecule_template_moleculeIDs (d7cade9d) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+10 −8

Original line number	Diff line number	Diff line
		@@ -131,7 +131,7 @@ set(LAMMPS_API_DEFINES)
		set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
		GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
		REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS
		USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
		USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
		USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION
		@@ -255,8 +255,9 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		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")
		include(CheckGeneratorSupport)
		if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN)
		status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support")
		endif()
		enable_language(Fortran)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
		@@ -587,14 +588,14 @@ 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(CMAKE_GENERATOR STREQUAL "Ninja")
		message(STATUS "Skipping building 'chain.x' with Ninja build tool due to lack of Fortran support")
		else()
		include(CheckGeneratorSupport)
		if(CMAKE_GENERATOR_SUPPORT_FORTRAN)
		enable_language(Fortran)
		add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f)
		target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR})
		else()
		message(WARNING "CMake build doesn't support fortran, skipping building 'chain.x'")
		endif()

		enable_language(C)
		@@ -686,6 +687,7 @@ feature_summary(DESCRIPTION "The following tools and libraries have been found a
		message(STATUS "<<< Build configuration >>>
		Build type ${CMAKE_BUILD_TYPE}
		Install path ${CMAKE_INSTALL_PREFIX}
		Generator ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}
		Compilers and Flags:
		C++ Compiler ${CMAKE_CXX_COMPILER}
		Type ${CMAKE_CXX_COMPILER_ID}
		@@ -718,7 +720,7 @@ else()
		endif()
		message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")
		if(BUILD_MPI)
		message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")
		message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and these libraries: ${MPI_CXX_LIBRARIES};${MPI_Fortran_LIBRARIES}")
		endif()
		if(PKG_GPU)
		message(STATUS "GPU API: ${GPU_API}")

cmake/Modules/CheckGeneratorSupport.cmake

0 → 100644

+21 −0

Original line number	Diff line number	Diff line
		# ninja-build<1.10 does not support fortran.
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		set(CMAKE_GENERATOR_SUPPORT_FORTRAN FALSE)
		execute_process(COMMAND "${CMAKE_MAKE_PROGRAM}" --version
		OUTPUT_VARIABLE NINJA_VERSION
		OUTPUT_STRIP_TRAILING_WHITESPACE
		RESULT_VARIABLE _Ninja_version_result
		)
		if(_Ninja_version_result)
		message(WARNING "Unable to determine ninja version: ${_Ninja_version_result}, assuming fortran isn't supported")
		elseif(NINJA_VERSION VERSION_LESS "1.10")
		message(WARNING "Ninja build tool too old, to compile Fortran code, please install ninja-1.10 or newer")
		else()
		set(CMAKE_GENERATOR_SUPPORT_FORTRAN TRUE)
		endif()
		else()
		set(CMAKE_GENERATOR_SUPPORT_FORTRAN TRUE)
		if(NOT CMAKE_GENERATOR STREQUAL "Unix Makefiles")
		message(WARNING "Assuming fortran is supported for ${CMAKE_GENERATOR}")
		endif()
		endif()

cmake/Modules/Packages/KIM.cmake

+5 −9

Original line number	Diff line number	Diff line
		@@ -34,26 +34,22 @@ if(PKG_KIM)
		endif()
		option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
		if(DOWNLOAD_KIM)
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool")
		endif()
		message(STATUS "KIM-API download requested - we will build our own")
		include(CheckLanguage)
		include(ExternalProject)
		enable_language(C)
		check_language(Fortran)
		if(NOT CMAKE_Fortran_COMPILER)
		message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler")
		endif()
		enable_language(Fortran)
		ExternalProject_Add(kim_build
		URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz
		URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8
		BINARY_DIR build
		CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
		CMAKE_ARGS ${CMAKE_REQUEST_PIC}
		-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
		-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
		-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
		-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
		-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
		-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
		BUILD_BYPRODUCTS <INSTALL_DIR>/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}
		)
		ExternalProject_get_property(kim_build INSTALL_DIR)
		set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)

cmake/Modules/Packages/LATTE.cmake

+2 −3

Original line number	Diff line number	Diff line
		@@ -8,9 +8,6 @@ if(PKG_LATTE)
		endif()
		option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
		if(DOWNLOAD_LATTE)
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		message(FATAL_ERROR "Cannot build downloaded LATTE library with Ninja build tool")
		endif()
		message(STATUS "LATTE download requested - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(latte_build
		@@ -21,6 +18,8 @@ if(PKG_LATTE)
		-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
		-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
		-DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
		-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
		BUILD_BYPRODUCTS <INSTALL_DIR>/${CMAKE_INSTALL_LIBDIR}/liblatte.a
		)
		ExternalProject_get_property(latte_build INSTALL_DIR)
		set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)

cmake/Modules/Packages/MSCG.cmake

+10 −5

Original line number	Diff line number	Diff line
		@@ -8,9 +8,6 @@ if(PKG_MSCG)
		endif()
		option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
		if(DOWNLOAD_MSCG)
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		message(FATAL_ERROR "Cannot build downloaded MSCG library with Ninja build tool")
		endif()
		include(ExternalProject)
		if(NOT LAPACK_FOUND)
		set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
		@@ -19,8 +16,16 @@ if(PKG_MSCG)
		URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
		URL_MD5 8c45e269ee13f60b303edd7823866a91
		SOURCE_SUBDIR src/CMake
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
		BUILD_COMMAND make mscg INSTALL_COMMAND ""
		CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
		-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
		-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
		-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
		-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
		-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
		-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
		BUILD_COMMAND ${CMAKE_COMMAND} --build . --target mscg
		INSTALL_COMMAND ""
		BUILD_BYPRODUCTS <BINARY_DIR>/libmscg.a
		)
		ExternalProject_get_property(mscg_build BINARY_DIR)
		set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a)

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