Merge remote-tracking branch 'origin' into compute-mliap (cfa12bc1) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+46 −20

Original line number	Diff line number	Diff line
		@@ -57,7 +57,6 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
		# compiler tests
		# these need ot be done early (before further tests).
		#####################################################################
		include(CheckCCompilerFlag)
		include(CheckIncludeFileCXX)

		# set required compiler flags and compiler/CPU arch specific optimizations
		@@ -83,15 +82,6 @@ set(CMAKE_CXX_STANDARD 11)
		set(CMAKE_CXX_STANDARD_REQUIRED ON)
		set(CMAKE_CXX_EXTENSIONS OFF)

		# GNU compiler specific features for testing
		if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
		option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF)
		mark_as_advanced(ENABLE_COVERAGE)
		if(ENABLE_COVERAGE)
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
		endif()
		endif()

		########################################################################
		# User input options #
		########################################################################
		@@ -122,8 +112,8 @@ install(TARGETS lmp EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})
		option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)

		set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
		GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
		REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
		GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MLIAP MOLECULE PERI POEMS
		QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
		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-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
		@@ -210,6 +200,7 @@ endif()

		# "hard" dependencies between packages resulting
		# in an error instead of skipping over files
		pkg_depends(MLIAP SNAP)
		pkg_depends(MPIIO MPI)
		pkg_depends(USER-ATC MANYBODY)
		pkg_depends(USER-LB MPI)
		@@ -248,6 +239,48 @@ if(BUILD_OMP)
		target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX)
		endif()

		# Compiler specific features for testing
		if(${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
		option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF)
		mark_as_advanced(ENABLE_COVERAGE)
		if(ENABLE_COVERAGE)
		if(CMAKE_VERSION VERSION_LESS 3.13)
		if(CMAKE_CXX_FLAGS)
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
		else()
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} --coverage")
		endif()
		else()
		target_compile_options(lammps PUBLIC --coverage)
		target_link_options(lammps PUBLIC --coverage)
		endif()
		endif()
		endif()

		set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, leak, thread, undefined)")
		mark_as_advanced(ENABLE_SANITIZER)
		set(ENABLE_SANITIZER_VALUES none address leak thread undefined)
		set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${ENABLE_SANITIZER_VALUES})
		validate_option(ENABLE_SANITIZER ENABLE_SANITIZER_VALUES)
		string(TOLOWER ${ENABLE_SANITIZER} ENABLE_SANITIZER)
		if(NOT ENABLE_SANITIZER STREQUAL "none")
		if((${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
		if(CMAKE_VERSION VERSION_LESS 3.13)
		if(CMAKE_CXX_FLAGS)
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=${ENABLE_SANITIZER}")
		else()
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} -fsanitize=${ENABLE_SANITIZER}")
		endif()
		else()
		target_compile_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER})
		target_link_options(lammps PUBLIC -fsanitize=${ENABLE_SANITIZER})
		endif()
		else()
		message(WARNING "ENABLE_SANITIZER option not supported by ${CMAKE_CXX_COMPILER_ID} compilers. Ignoring.")
		set(ENABLE_SANITIZER "none")
		endif()
		endif()

		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		enable_language(C)
		find_package(LAPACK)
		@@ -335,15 +368,8 @@ endforeach()

		set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")
		separate_arguments(CMAKE_TUNE_FLAGS)
		include(CheckCXXCompilerFlag)
		foreach(_FLAG ${CMAKE_TUNE_FLAGS})
		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")
		endif()
		endforeach()
		########################################################################
		# Basic system tests (standard libraries, headers, functions, types) #

cmake/Modules/Packages/USER-SCAFACOS.cmake

+8 −25

Original line number	Diff line number	Diff line
		@@ -14,40 +14,23 @@ endif()
		option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
		if(DOWNLOAD_SCAFACOS)
		message(STATUS "ScaFaCoS download requested - we will build our own")
		# create variables to pass our compiler flags along to the subsystem compile
		# need to apply -fallow-argument-mismatch, if the fortran compiler supports it
		include(CheckFortranCompilerFlag)
		check_fortran_compiler_flag("-fallow-argument-mismatch" GNUFortran_ARGUMENT_MISMATCH_FLAG)
		if(GNUFortran_ARGUMENT_MISMATCH_FLAG)
		set(APPEND_Fortran_FLAG "-fallow-argument-mismatch")
		endif()
		if(CMAKE_Fortran_FLAGS)
		set(SCAFACOS_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${APPEND_Fortran_FLAG}")
		else()
		set(SCAFACOS_Fortran_FLAGS "${CMAKE_Fortran_${CMAKE_BUILD_TYPE}_FLAGS} ${APPEND_Fortran_FLAG}")
		endif()
		if(CMAKE_CXX_FLAGS)
		set(SCAFACOS_CXX_FLAGS "${CMAKE_CXX_FLAGS}")
		else()
		set(SCAFACOS_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS}")
		endif()
		if(CMAKE_C_FLAGS)
		set(SCAFACOS_C_FLAGS "${CMAKE_C_FLAGS}")
		else()
		set(SCAFACOS_C_FLAGS "${CMAKE_C_${CMAKE_BUILD_TYPE}_FLAGS}")
		endif()

		# version 1.0.1 needs a patch to compile and linke cleanly with GCC 10 and later.
		file(DOWNLOAD https://download.lammps.org/thirdparty/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
		EXPECTED_HASH MD5=4baa1333bb28fcce102d505e1992d032)

		include(ExternalProject)
		ExternalProject_Add(scafacos_build
		URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
		URL_MD5 bd46d74e3296bd8a444d731bb10c1738
		PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
		CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
		--enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
		--with-internal-fftw --with-internal-pfft
		--with-internal-pnfft ${CONFIGURE_REQUEST_PIC}
		FC=${CMAKE_MPI_Fortran_COMPILER} FCFLAGS=${SCAFACOS_Fortran_FLAGS}
		CXX=${CMAKE_MPI_CXX_COMPILER} CXXFLAGS=${SCAFACOS_CXX_FLAGS}
		CC=${CMAKE_MPI_C_COMPILER} CFLAGS=${SCAFACOS_C_FLAGS}
		FC=${CMAKE_MPI_Fortran_COMPILER}
		CXX=${CMAKE_MPI_CXX_COMPILER}
		CC=${CMAKE_MPI_C_COMPILER}
		F77=
		BUILD_BYPRODUCTS
		<INSTALL_DIR>/lib/libfcs.a

cmake/Modules/Testing.cmake

+15 −0

Original line number	Diff line number	Diff line
		@@ -3,6 +3,21 @@
		###############################################################################
		option(ENABLE_TESTING "Enable testing" OFF)
		if(ENABLE_TESTING)
		find_program(VALGRIND_BINARY NAMES valgrind)
		# generate custom suppression file
		file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "\n")
		file(GLOB VALGRIND_SUPPRESSION_FILES ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp)
		foreach(SUPP ${VALGRIND_SUPPRESSION_FILES})
		file(READ ${SUPP} SUPPRESSIONS)
		file(APPEND ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "${SUPPRESSIONS}")
		endforeach()
		set(VALGRIND_DEFAULT_OPTIONS "--leak-check=full --show-leak-kinds=all --track-origins=yes --suppressions=${CMAKE_BINARY_DIR}/lammps.supp")

		set(MEMORYCHECK_COMMAND "${VALGRIND_BINARY}" CACHE FILEPATH "Memory Check Command")
		set(MEMORYCHECK_COMMAND_OPTIONS "${VALGRIND_DEFAULT_OPTIONS}" CACHE STRING "Memory Check Command Options")

		include(CTest)

		enable_testing()
		get_filename_component(LAMMPS_UNITTEST_DIR ${LAMMPS_SOURCE_DIR}/../unittest ABSOLUTE)
		get_filename_component(LAMMPS_UNITTEST_BIN ${CMAKE_BINARY_DIR}/unittest ABSOLUTE)

cmake/presets/mingw-cross.cmake

+2 −2

Original line number	Diff line number	Diff line
		set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
		GRANULAR KSPACE LATTE MANYBODY MC MISC MOLECULE OPT PERI
		POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
		GRANULAR KSPACE LATTE MANYBODY MC MISC MLIAP MOLECULE OPT
		PERI POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK
		USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
		USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESODPD

cmake/presets/most.cmake

+2 −2

Original line number	Diff line number	Diff line
		@@ -2,8 +2,8 @@
		# external libraries. Compared to all_on.cmake some more unusual packages
		# are removed. The resulting binary should be able to run most inputs.

		set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL
		DIPOLE GRANULAR KSPACE MANYBODY MC MISC MOLECULE OPT PERI
		set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
		GRANULAR KSPACE MANYBODY MC MISC MLIAP MOLECULE OPT PERI
		POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
		USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION
		USER-DPD USER-DRUDE USER-EFF USER-FEP USER-MEAMC USER-MESODPD

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