forked from lijiext/lammps
1140 lines
45 KiB
CMake
1140 lines
45 KiB
CMake
########################################
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# CMake build system
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# This file is part of LAMMPS
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# Created by Christoph Junghans and Richard Berger
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cmake_minimum_required(VERSION 2.8.12)
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project(lammps CXX)
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set(SOVERSION 0)
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get_filename_component(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src ABSOLUTE)
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get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib ABSOLUTE)
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get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
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get_filename_component(LAMMPS_DOC_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../doc ABSOLUTE)
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# To avoid conflicts with the conventional Makefile build system, we build everything here
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file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp)
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file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
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list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})
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# Cmake modules/macros are in a subdirectory to keep this file cleaner
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set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)
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if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
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#release comes with -O3 by default
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set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
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endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
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# check for files auto-generated by make-based buildsystem
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# this is fast, so check for it all the time
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message(STATUS "Running check for auto-generated files from make-based build system")
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file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
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list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h)
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foreach(_SRC ${SRC_AUTOGEN_FILES})
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get_filename_component(FILENAME "${_SRC}" NAME)
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if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})
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message(FATAL_ERROR "\n########################################################################\n"
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"Found header file(s) generated by the make-based build system\n"
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"\n"
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"Please run\n"
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"make -C ${LAMMPS_SOURCE_DIR} purge\n"
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"to remove\n"
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"########################################################################")
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endif()
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endforeach()
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######################################################################
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# compiler tests
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# these need ot be done early (before further tests).
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#####################################################################
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include(CheckCCompilerFlag)
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if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
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endif()
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# GNU compiler features
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if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
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option(ENABLE_COVERAGE "Enable code coverage" OFF)
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mark_as_advanced(ENABLE_COVERAGE)
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if(ENABLE_COVERAGE)
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
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endif()
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option(ENABLE_SANITIZE_ADDRESS "Enable address sanitizer" OFF)
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mark_as_advanced(ENABLE_SANITIZE_ADDRESS)
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if(ENABLE_SANITIZE_ADDRESS)
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address")
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endif()
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option(ENABLE_SANITIZE_UNDEFINED "Enable undefined behavior sanitizer" OFF)
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mark_as_advanced(ENABLE_SANITIZE_UNDEFINED)
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if(ENABLE_SANITIZE_UNDEFINED)
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=undefined")
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endif()
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option(ENABLE_SANITIZE_THREAD "Enable thread sanitizer" OFF)
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mark_as_advanced(ENABLE_SANITIZE_THREAD)
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if(ENABLE_SANITIZE_THREAD)
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=thread")
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endif()
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endif()
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########################################################################
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# User input options #
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########################################################################
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option(BUILD_EXE "Build lmp binary" ON)
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if(BUILD_EXE)
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set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")
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mark_as_advanced(LAMMPS_MACHINE)
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if(LAMMPS_MACHINE)
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set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")
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endif()
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endif()
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option(BUILD_LIB "Build LAMMPS library" OFF)
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if(BUILD_LIB)
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option(BUILD_SHARED_LIBS "Build shared library" OFF)
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if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
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set(CMAKE_POSITION_INDEPENDENT_CODE ON)
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endif()
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set(LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file")
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mark_as_advanced(LIB_SUFFIX)
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if(LIB_SUFFIX)
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set(LIB_SUFFIX "_${LIB_SUFFIX}")
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endif()
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endif()
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if(NOT BUILD_EXE AND NOT BUILD_LIB)
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message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")
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endif()
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option(DEVELOPER_MODE "Enable developer mode" OFF)
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mark_as_advanced(DEVELOPER_MODE)
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option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
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include(GNUInstallDirs)
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set(LAMMPS_LINK_LIBS)
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set(LAMMPS_DEPS)
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set(LAMMPS_API_DEFINES)
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find_package(MPI QUIET)
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option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
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if(BUILD_MPI)
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find_package(MPI REQUIRED)
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include_directories(${MPI_CXX_INCLUDE_PATH})
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list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
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option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
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if(LAMMPS_LONGLONG_TO_LONG)
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add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
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endif()
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else()
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enable_language(C)
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file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
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add_library(mpi_stubs STATIC ${MPI_SOURCES})
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include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
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list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
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endif()
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set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit")
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set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL)
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add_definitions(-D${LAMMPS_SIZE_LIMIT})
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set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${LAMMPS_SIZE_LIMIT}")
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# posix_memalign is not available on Windows
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if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
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set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable")
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if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
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add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
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endif()
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endif()
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option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
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if(LAMMPS_EXCEPTIONS)
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add_definitions(-DLAMMPS_EXCEPTIONS)
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set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")
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endif()
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option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
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option(ENABLE_TESTING "Enable testing" OFF)
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if(ENABLE_TESTING)
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enable_testing()
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endif(ENABLE_TESTING)
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set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
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KSPACE MANYBODY MC MEAM MISC MOLECULE PERI REAX REPLICA RIGID SHOCK SPIN SNAP
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SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS
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USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE
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USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
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USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
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USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)
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set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
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set(OTHER_PACKAGES CORESHELL QEQ)
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foreach(PKG ${DEFAULT_PACKAGES})
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option(PKG_${PKG} "Build ${PKG} Package" OFF)
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endforeach()
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foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
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option(PKG_${PKG} "Build ${PKG} Package" OFF)
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endforeach()
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macro(pkg_depends PKG1 PKG2)
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if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2}))
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message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")
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endif()
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endmacro()
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# "hard" dependencies between packages resulting
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# in an error instead of skipping over files
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pkg_depends(MPIIO MPI)
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pkg_depends(USER-ATC MANYBODY)
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pkg_depends(USER-LB MPI)
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pkg_depends(USER-PHONON KSPACE)
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######################################################
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# packages with special compiler needs or external libs
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######################################################
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if(PKG_REAX OR PKG_MEAM OR PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE)
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enable_language(Fortran)
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endif()
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if(PKG_MEAM OR PKG_USER-H5MD OR PKG_USER-QMMM)
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enable_language(C)
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endif()
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find_package(OpenMP QUIET)
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option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
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if(BUILD_OMP OR PKG_USER-OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
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find_package(OpenMP REQUIRED)
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set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
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endif()
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if(PKG_KSPACE)
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option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
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set(FFTW "FFTW3")
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if(FFT_SINGLE)
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set(FFTW "FFTW3F")
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add_definitions(-DFFT_SINGLE)
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endif()
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find_package(${FFTW} QUIET)
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if(${FFTW}_FOUND)
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set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
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else()
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set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package")
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endif()
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set_property(CACHE FFT PROPERTY STRINGS KISSFFT ${FFTW} MKL)
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if(NOT FFT STREQUAL "KISSFFT")
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find_package(${FFT} REQUIRED)
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if(NOT FFT STREQUAL "FFTW3F")
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add_definitions(-DFFT_FFTW)
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else()
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add_definitions(-DFFT_${FFT})
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endif()
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include_directories(${${FFT}_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
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endif()
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set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT")
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set_property(CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY)
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if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY")
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add_definitions(-D${PACK_OPTIMIZATION})
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endif()
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endif()
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if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
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find_package(LAPACK)
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if(NOT LAPACK_FOUND)
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enable_language(Fortran)
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file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.[fF])
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add_library(linalg STATIC ${LAPACK_SOURCES})
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set(LAPACK_LIBRARIES linalg)
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endif()
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endif()
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if(PKG_PYTHON)
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find_package(PythonInterp REQUIRED)
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find_package(PythonLibs REQUIRED)
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add_definitions(-DLMP_PYTHON)
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include_directories(${PYTHON_INCLUDE_DIR})
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list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
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if(BUILD_LIB AND BUILD_SHARED_LIBS)
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if(NOT PYTHON_INSTDIR)
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execute_process(COMMAND ${PYTHON_EXECUTABLE}
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-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
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OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
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endif()
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install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
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endif()
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endif()
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find_package(JPEG QUIET)
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option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
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if(WITH_JPEG)
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find_package(JPEG REQUIRED)
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add_definitions(-DLAMMPS_JPEG)
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include_directories(${JPEG_INCLUDE_DIR})
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list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES})
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endif()
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find_package(PNG QUIET)
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find_package(ZLIB QUIET)
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if(PNG_FOUND AND ZLIB_FOUND)
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option(WITH_PNG "Enable PNG support" ON)
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else()
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option(WITH_PNG "Enable PNG support" OFF)
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endif()
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if(WITH_PNG)
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find_package(PNG REQUIRED)
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find_package(ZLIB REQUIRED)
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include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES})
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add_definitions(-DLAMMPS_PNG)
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endif()
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find_program(GZIP_EXECUTABLE gzip)
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find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE)
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option(WITH_GZIP "Enable GZIP support" ${GZIP_FOUND})
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if(WITH_GZIP)
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if(NOT GZIP_FOUND)
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message(FATAL_ERROR "gzip executable not found")
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endif()
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add_definitions(-DLAMMPS_GZIP)
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endif()
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find_program(FFMPEG_EXECUTABLE ffmpeg)
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find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE)
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option(WITH_FFMPEG "Enable FFMPEG support" ${FFMPEG_FOUND})
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if(WITH_FFMPEG)
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if(NOT FFMPEG_FOUND)
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message(FATAL_ERROR "ffmpeg executable not found")
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endif()
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add_definitions(-DLAMMPS_FFMPEG)
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endif()
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if(PKG_VORONOI)
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option(DOWNLOAD_VORO "Download voro++ (instead of using the system's one)" OFF)
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if(DOWNLOAD_VORO)
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include(ExternalProject)
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ExternalProject_Add(voro_build
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URL http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz
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URL_MD5 2338b824c3b7b25590e18e8df5d68af9
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CONFIGURE_COMMAND "" BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
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)
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ExternalProject_get_property(voro_build SOURCE_DIR)
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set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a)
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set(VORO_INCLUDE_DIRS ${SOURCE_DIR}/src)
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list(APPEND LAMMPS_DEPS voro_build)
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else()
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find_package(VORO)
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if(NOT VORO_FOUND)
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message(FATAL_ERROR "VORO not found, help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
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endif()
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endif()
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include_directories(${VORO_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
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endif()
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if(PKG_LATTE)
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option(DOWNLOAD_LATTE "Download latte (instead of using the system's one)" OFF)
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if(DOWNLOAD_LATTE)
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message(STATUS "LATTE not found - we will build our own")
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include(ExternalProject)
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ExternalProject_Add(latte_build
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URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
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URL_MD5 85ac414fdada2d04619c8f936344df14
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SOURCE_SUBDIR cmake
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CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}
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)
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ExternalProject_get_property(latte_build INSTALL_DIR)
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set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
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list(APPEND LAMMPS_DEPS latte_build)
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else()
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find_package(LATTE)
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if(NOT LATTE_FOUND)
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message(FATAL_ERROR "LATTE not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
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endif()
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endif()
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list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
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endif()
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if(PKG_USER-MOLFILE)
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add_library(molfile INTERFACE)
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target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
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target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
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list(APPEND LAMMPS_LINK_LIBS molfile)
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endif()
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if(PKG_USER-NETCDF)
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find_package(NetCDF REQUIRED)
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include_directories(NETCDF_INCLUDE_DIR)
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list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY})
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add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
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endif()
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if(PKG_USER-SMD)
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option(DOWNLOAD_Eigen3 "Download Eigen3 (instead of using the system's one)" OFF)
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if(DOWNLOAD_Eigen3)
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include(ExternalProject)
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ExternalProject_Add(Eigen3_build
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URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz
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URL_MD5 1a47e78efe365a97de0c022d127607c3
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CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
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)
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ExternalProject_get_property(Eigen3_build SOURCE_DIR)
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set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR})
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list(APPEND LAMMPS_DEPS Eigen3_build)
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else()
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find_package(Eigen3)
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if(NOT Eigen3_FOUND)
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message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_Eigen3=ON to download it")
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endif()
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endif()
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include_directories(${EIGEN3_INCLUDE_DIR})
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endif()
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if(PKG_USER-QUIP)
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find_package(QUIP REQUIRED)
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list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES})
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endif()
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|
|
if(PKG_USER-QMMM)
|
|
message(WARNING "Building QMMM with CMake is still experimental")
|
|
find_package(QE REQUIRED)
|
|
include_directories(${QE_INCLUDE_DIRS})
|
|
list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})
|
|
endif()
|
|
|
|
if(PKG_USER-VTK)
|
|
find_package(VTK REQUIRED NO_MODULE)
|
|
include(${VTK_USE_FILE})
|
|
add_definitions(-DLAMMPS_VTK)
|
|
list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
|
|
endif()
|
|
|
|
if(PKG_KIM)
|
|
option(DOWNLOAD_KIM "Download kim-api (instead of using the system's one)" OFF)
|
|
if(DOWNLOAD_KIM)
|
|
include(ExternalProject)
|
|
ExternalProject_Add(kim_build
|
|
URL https://github.com/openkim/kim-api/archive/v1.9.5.tar.gz
|
|
URL_MD5 9f66efc128da33039e30659f36fc6d00
|
|
BUILD_IN_SOURCE 1
|
|
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
|
|
)
|
|
ExternalProject_get_property(kim_build INSTALL_DIR)
|
|
set(KIM_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v1)
|
|
set(KIM_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v1.so)
|
|
list(APPEND LAMMPS_DEPS kim_build)
|
|
else()
|
|
find_package(KIM)
|
|
if(NOT KIM_FOUND)
|
|
message(FATAL_ERROR "KIM not found, help CMake to find it by setting KIM_LIBRARY and KIM_INCLUDE_DIR, or set DOWNLOAD_KIM=ON to download it")
|
|
endif()
|
|
endif()
|
|
list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES})
|
|
include_directories(${KIM_INCLUDE_DIRS})
|
|
endif()
|
|
|
|
if(PKG_MSCG)
|
|
find_package(GSL REQUIRED)
|
|
option(DOWNLOAD_MSCG "Download latte (instead of using the system's one)" OFF)
|
|
if(DOWNLOAD_MSCG)
|
|
include(ExternalProject)
|
|
if(NOT LAPACK_FOUND)
|
|
set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
|
|
endif()
|
|
ExternalProject_Add(mscg_build
|
|
URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
|
|
URL_MD5 8c45e269ee13f60b303edd7823866a91
|
|
SOURCE_SUBDIR src/CMake
|
|
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE} ${EXTRA_MSCG_OPTS}
|
|
BUILD_COMMAND make mscg INSTALL_COMMAND ""
|
|
)
|
|
ExternalProject_get_property(mscg_build BINARY_DIR)
|
|
set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a)
|
|
ExternalProject_get_property(mscg_build SOURCE_DIR)
|
|
set(MSCG_INCLUDE_DIRS ${SOURCE_DIR}/src)
|
|
list(APPEND LAMMPS_DEPS mscg_build)
|
|
if(NOT LAPACK_FOUND)
|
|
file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS})
|
|
add_dependencies(mscg_build linalg)
|
|
endif()
|
|
else()
|
|
find_package(MSCG)
|
|
if(NOT MSCG_FOUND)
|
|
message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it")
|
|
endif()
|
|
endif()
|
|
list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
|
|
include_directories(${MSCG_INCLUDE_DIRS})
|
|
endif()
|
|
|
|
if(PKG_COMPRESS)
|
|
find_package(ZLIB REQUIRED)
|
|
include_directories(${ZLIB_INCLUDE_DIRS})
|
|
list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES})
|
|
endif()
|
|
|
|
# the windows version of LAMMPS requires a couple extra libraries
|
|
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
|
|
list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
|
|
endif()
|
|
|
|
########################################################################
|
|
# Basic system tests (standard libraries, headers, functions, types) #
|
|
########################################################################
|
|
include(CheckIncludeFileCXX)
|
|
foreach(HEADER math.h)
|
|
check_include_file_cxx(${HEADER} FOUND_${HEADER})
|
|
if(NOT FOUND_${HEADER})
|
|
message(FATAL_ERROR "Could not find needed header - ${HEADER}")
|
|
endif(NOT FOUND_${HEADER})
|
|
endforeach(HEADER)
|
|
|
|
set(MATH_LIBRARIES "m" CACHE STRING "math library")
|
|
mark_as_advanced( MATH_LIBRARIES )
|
|
include(CheckLibraryExists)
|
|
if (CMAKE_VERSION VERSION_LESS "3.4")
|
|
enable_language(C) # check_library_exists isn't supported without a c compiler before v3.4
|
|
endif()
|
|
foreach(FUNC sin cos)
|
|
check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES})
|
|
if(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
|
|
message(FATAL_ERROR "Could not find needed math function - ${FUNC}")
|
|
endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
|
|
endforeach(FUNC)
|
|
list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES})
|
|
|
|
######################################
|
|
# Generate Basic Style files
|
|
######################################
|
|
include(StyleHeaderUtils)
|
|
RegisterStyles(${LAMMPS_SOURCE_DIR})
|
|
|
|
##############################################
|
|
# add sources of enabled packages
|
|
############################################
|
|
foreach(PKG ${DEFAULT_PACKAGES})
|
|
set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
|
|
|
|
file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
|
|
file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)
|
|
|
|
# check for package files in src directory due to old make system
|
|
DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
|
|
|
|
if(PKG_${PKG})
|
|
# detects styles in package and adds them to global list
|
|
RegisterStyles(${${PKG}_SOURCES_DIR})
|
|
|
|
list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
|
|
include_directories(${${PKG}_SOURCES_DIR})
|
|
endif()
|
|
endforeach()
|
|
|
|
# dedicated check for entire contents of accelerator packages
|
|
foreach(PKG ${ACCEL_PACKAGES})
|
|
set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
|
|
|
|
file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
|
|
file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)
|
|
|
|
# check for package files in src directory due to old make system
|
|
DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
|
|
endforeach()
|
|
|
|
##############################################
|
|
# add lib sources of (simple) enabled packages
|
|
############################################
|
|
foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
|
|
USER-QMMM)
|
|
if(PKG_${SIMPLE_LIB})
|
|
string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
|
|
string(TOLOWER "${PKG_LIB}" PKG_LIB)
|
|
file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
|
|
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
|
|
add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
|
|
list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
|
|
if(PKG_LIB STREQUAL awpmd)
|
|
target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
|
|
elseif(PKG_LIB STREQUAL h5md)
|
|
target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
|
|
elseif(PKG_LIB STREQUAL colvars)
|
|
target_compile_options(colvars PRIVATE -DLEPTON)
|
|
target_include_directories(colvars PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton/include)
|
|
target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
|
|
else()
|
|
target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
|
|
endif()
|
|
endif()
|
|
endforeach()
|
|
|
|
if(PKG_USER-AWPMD)
|
|
target_link_libraries(awpmd ${LAPACK_LIBRARIES})
|
|
endif()
|
|
|
|
if(PKG_USER-ATC)
|
|
target_link_libraries(atc ${LAPACK_LIBRARIES})
|
|
endif()
|
|
|
|
if(PKG_USER-H5MD)
|
|
find_package(HDF5 REQUIRED)
|
|
target_link_libraries(h5md ${HDF5_LIBRARIES})
|
|
target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
|
|
endif()
|
|
|
|
|
|
######################################################################
|
|
# packages which selectively include variants based on enabled styles
|
|
# e.g. accelerator packages
|
|
######################################################################
|
|
if(PKG_CORESHELL)
|
|
set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
|
|
set(CORESHELL_SOURCES)
|
|
set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")
|
|
|
|
# detects styles which have a CORESHELL version
|
|
RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)
|
|
|
|
get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)
|
|
|
|
list(APPEND LIB_SOURCES ${CORESHELL_SOURCES})
|
|
include_directories(${CORESHELL_SOURCES_DIR})
|
|
endif()
|
|
|
|
# Fix qeq/fire requires MANYBODY (i.e. COMB and COMB3) to be installed
|
|
if(PKG_QEQ)
|
|
set(QEQ_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/QEQ)
|
|
file(GLOB QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix*.h)
|
|
file(GLOB QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix*.cpp)
|
|
|
|
if(NOT PKG_MANYBODY)
|
|
list(REMOVE_ITEM QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix_qeq_fire.h)
|
|
list(REMOVE_ITEM QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix_qeq_fire.cpp)
|
|
endif()
|
|
set_property(GLOBAL PROPERTY "QEQ_SOURCES" "${QEQ_SOURCES}")
|
|
|
|
foreach(MY_HEADER ${QEQ_HEADERS})
|
|
AddStyleHeader(${MY_HEADER} FIX)
|
|
endforeach()
|
|
|
|
get_property(QEQ_SOURCES GLOBAL PROPERTY QEQ_SOURCES)
|
|
list(APPEND LIB_SOURCES ${QEQ_SOURCES})
|
|
include_directories(${QEQ_SOURCES_DIR})
|
|
endif()
|
|
|
|
if(PKG_USER-OMP)
|
|
set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
|
|
set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
|
|
${USER-OMP_SOURCES_DIR}/thr_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp)
|
|
set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
|
|
|
|
# detects styles which have USER-OMP version
|
|
RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
|
|
|
|
|
|
get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
|
|
|
|
# manually add package dependent source files from USER-OMP that do not provide styles
|
|
|
|
if(PKG_ASPHERE)
|
|
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp)
|
|
endif()
|
|
|
|
if(PKG_RIGID)
|
|
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
|
|
endif()
|
|
|
|
if(PKG_USER-REAXC)
|
|
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp
|
|
${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp)
|
|
endif()
|
|
|
|
list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
|
|
include_directories(${USER-OMP_SOURCES_DIR})
|
|
endif()
|
|
|
|
if(PKG_KOKKOS)
|
|
set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
|
|
set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
|
|
add_definitions(-DLMP_KOKKOS)
|
|
add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
|
|
|
|
set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
|
|
${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
|
|
${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
|
|
${LAMMPS_LIB_KOKKOS_BIN_DIR})
|
|
include_directories(${Kokkos_INCLUDE_DIRS})
|
|
list(APPEND LAMMPS_LINK_LIBS kokkos)
|
|
|
|
set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
|
|
set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
|
|
${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
|
|
set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
|
|
|
|
# detects styles which have KOKKOS version
|
|
RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)
|
|
|
|
# register kokkos-only styles
|
|
RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
|
|
RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
|
|
|
|
if(PKG_USER-DPD)
|
|
get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
|
|
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp)
|
|
RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h)
|
|
set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
|
|
endif()
|
|
|
|
get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
|
|
|
|
list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
|
|
include_directories(${KOKKOS_PKG_SOURCES_DIR})
|
|
endif()
|
|
|
|
if(PKG_OPT)
|
|
set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
|
|
set(OPT_SOURCES)
|
|
set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")
|
|
|
|
# detects styles which have OPT version
|
|
RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)
|
|
|
|
get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
|
|
|
|
list(APPEND LIB_SOURCES ${OPT_SOURCES})
|
|
include_directories(${OPT_SOURCES_DIR})
|
|
endif()
|
|
|
|
if(PKG_USER-INTEL)
|
|
if(NOT DEVELOPER_MODE)
|
|
if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
|
message(FATAL_ERROR "USER-INTEL is only useful together with intel compiler")
|
|
endif()
|
|
if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
|
|
message(FATAL_ERROR "USER-INTEL is needed at least 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
|
|
endif()
|
|
endif()
|
|
option(INJECT_KNL_FLAG "Inject flags for KNL build" OFF)
|
|
if(INJECT_KNL_FLAG)
|
|
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xMIC-AVX512")
|
|
endif()
|
|
option(INJECT_INTEL_FLAG "Inject OMG fast flags for USER-INTEL" ON)
|
|
if(INJECT_INTEL_FLAG AND CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
|
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
|
|
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
|
|
else()
|
|
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost")
|
|
endif()
|
|
include(CheckCXXCompilerFlag)
|
|
foreach(_FLAG -qopenmp -qno-offload -fno-alias -ansi-alias -restrict -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG -O2 "-fp-model fast=2" -no-prec-div -qoverride-limits -qopt-zmm-usage=high)
|
|
check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG})
|
|
if(COMPILER_SUPPORTS${_FLAG})
|
|
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${_FLAG}")
|
|
endif()
|
|
endforeach()
|
|
endif()
|
|
set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
|
|
set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
|
|
${USER-INTEL_SOURCES_DIR}/intel_buffers.h
|
|
${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
|
|
${USER-INTEL_SOURCES_DIR}/math_extra_intel.h
|
|
${USER-INTEL_SOURCES_DIR}/nbin_intel.h
|
|
${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
|
|
${USER-INTEL_SOURCES_DIR}/npair_intel.h
|
|
${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
|
|
${USER-INTEL_SOURCES_DIR}/intel_simd.h
|
|
${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)
|
|
|
|
set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
|
|
|
|
# detects styles which have USER-INTEL version
|
|
RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)
|
|
|
|
get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
|
|
|
|
list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
|
|
include_directories(${USER-INTEL_SOURCES_DIR})
|
|
endif()
|
|
|
|
if(PKG_GPU)
|
|
if (CMAKE_VERSION VERSION_LESS "3.1")
|
|
message(FATAL_ERROR "For the GPU package you need at least cmake-3.1")
|
|
endif()
|
|
set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
|
|
set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
|
|
${GPU_SOURCES_DIR}/fix_gpu.h
|
|
${GPU_SOURCES_DIR}/fix_gpu.cpp)
|
|
|
|
set(GPU_API "OpenCL" CACHE STRING "API used by GPU package")
|
|
set_property(CACHE GPU_API PROPERTY STRINGS OpenCL CUDA)
|
|
|
|
set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "LAMMPS GPU precision size")
|
|
set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)
|
|
|
|
file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
|
|
file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
|
|
|
if(GPU_API STREQUAL "CUDA")
|
|
find_package(CUDA REQUIRED)
|
|
find_program(BIN2C bin2c)
|
|
if(NOT BIN2C)
|
|
message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
|
|
endif()
|
|
option(CUDPP_OPT "Enable CUDPP_OPT" ON)
|
|
|
|
set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture (e.g. sm_60)")
|
|
|
|
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/*.cu)
|
|
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
|
|
|
|
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
|
|
|
if(CUDPP_OPT)
|
|
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
|
|
file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp)
|
|
file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
|
|
endif()
|
|
|
|
cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
|
|
-DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
|
|
|
|
cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
|
|
-DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
|
|
|
|
foreach(CU_OBJ ${GPU_GEN_OBJS})
|
|
get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
|
|
string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
|
|
add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
|
|
COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
|
|
DEPENDS ${CU_OBJ}
|
|
COMMENT "Generating ${CU_NAME}_cubin.h")
|
|
list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
|
|
endforeach()
|
|
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})
|
|
target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
|
|
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
|
|
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
|
|
if(CUDPP_OPT)
|
|
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
|
|
target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
|
|
endif()
|
|
|
|
list(APPEND LAMMPS_LINK_LIBS gpu)
|
|
|
|
add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
|
|
target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
|
|
target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
|
|
target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
|
|
|
|
|
|
elseif(GPU_API STREQUAL "OpenCL")
|
|
find_package(OpenCL REQUIRED)
|
|
set(OCL_TUNE "GENERIC" CACHE STRING "OpenCL Device Tuning")
|
|
set_property(CACHE OCL_TUNE PROPERTY STRINGS INTEL FERMI KEPLER CYPRESS GENERIC)
|
|
|
|
include(OpenCLUtils)
|
|
set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
|
|
|
|
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu)
|
|
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
|
|
|
|
foreach(GPU_KERNEL ${GPU_LIB_CU})
|
|
get_filename_component(basename ${GPU_KERNEL} NAME_WE)
|
|
string(SUBSTRING ${basename} 4 -1 KERNEL_NAME)
|
|
GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL})
|
|
list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h)
|
|
endforeach()
|
|
|
|
GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu)
|
|
GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
|
|
list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h)
|
|
|
|
add_library(gpu STATIC ${GPU_LIB_SOURCES})
|
|
target_link_libraries(gpu ${OpenCL_LIBRARIES})
|
|
target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
|
|
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
|
|
target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
|
|
|
|
list(APPEND LAMMPS_LINK_LIBS gpu)
|
|
|
|
add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
|
|
target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
|
|
target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES})
|
|
target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS})
|
|
endif()
|
|
|
|
# GPU package
|
|
FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
|
|
|
|
set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
|
|
|
|
# detects styles which have GPU version
|
|
RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
|
|
|
|
get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
|
|
|
|
list(APPEND LIB_SOURCES ${GPU_SOURCES})
|
|
include_directories(${GPU_SOURCES_DIR})
|
|
endif()
|
|
|
|
######################################################
|
|
# Generate style headers based on global list of
|
|
# styles registered during package selection
|
|
######################################################
|
|
set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)
|
|
|
|
GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})
|
|
|
|
include_directories(${LAMMPS_SOURCE_DIR})
|
|
include_directories(${LAMMPS_STYLE_HEADERS_DIR})
|
|
|
|
######################################
|
|
# Generate lmpinstalledpkgs.h
|
|
######################################
|
|
set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n")
|
|
set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n")
|
|
foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
|
|
if(PKG_${PKG})
|
|
set(temp "${temp} \"${PKG}\",\n")
|
|
endif()
|
|
endforeach()
|
|
set(temp "${temp} NULL\n};\n#endif\n\n")
|
|
message(STATUS "Generating lmpinstalledpkgs.h...")
|
|
file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" )
|
|
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h")
|
|
|
|
###########################################
|
|
# Actually add executable and lib to build
|
|
############################################
|
|
get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
|
|
list (FIND LANGUAGES "Fortran" _index)
|
|
if (${_index} GREATER -1)
|
|
list(APPEND LAMMPS_LINK_LIBS ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
|
|
endif()
|
|
list(REMOVE_DUPLICATES LAMMPS_LINK_LIBS)
|
|
if(BUILD_LIB)
|
|
add_library(lammps ${LIB_SOURCES})
|
|
target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
|
|
if(LAMMPS_DEPS)
|
|
add_dependencies(lammps ${LAMMPS_DEPS})
|
|
endif()
|
|
set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LIB_SUFFIX})
|
|
if(BUILD_SHARED_LIBS)
|
|
set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
|
|
install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
|
install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
|
|
configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc @ONLY)
|
|
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
|
|
endif()
|
|
else()
|
|
list(APPEND LMP_SOURCES ${LIB_SOURCES})
|
|
endif()
|
|
|
|
if(BUILD_EXE)
|
|
add_executable(lmp ${LMP_SOURCES})
|
|
if(BUILD_LIB)
|
|
target_link_libraries(lmp lammps)
|
|
else()
|
|
target_link_libraries(lmp ${LAMMPS_LINK_LIBS})
|
|
if(LAMMPS_DEPS)
|
|
add_dependencies(lmp ${LAMMPS_DEPS})
|
|
endif()
|
|
endif()
|
|
|
|
set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
|
|
install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
|
|
if(ENABLE_TESTING)
|
|
add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)
|
|
endif()
|
|
endif()
|
|
|
|
###############################################################################
|
|
# Build documentation
|
|
###############################################################################
|
|
option(BUILD_DOC "Build LAMMPS documentation" OFF)
|
|
if(BUILD_DOC)
|
|
include(ProcessorCount)
|
|
ProcessorCount(NPROCS)
|
|
find_package(PythonInterp 3 REQUIRED)
|
|
|
|
set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv)
|
|
|
|
file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/*.txt)
|
|
file(GLOB PDF_EXTRA_SOURCES ${LAMMPS_DOC_DIR}/src/lammps_commands*.txt ${LAMMPS_DOC_DIR}/src/lammps_support.txt ${LAMMPS_DOC_DIR}/src/lammps_tutorials.txt)
|
|
list(REMOVE_ITEM DOC_SOURCES ${PDF_EXTRA_SOURCES})
|
|
|
|
add_custom_command(
|
|
OUTPUT docenv
|
|
COMMAND ${VIRTUALENV} docenv
|
|
)
|
|
|
|
set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin)
|
|
|
|
add_custom_command(
|
|
OUTPUT requirements.txt
|
|
DEPENDS docenv
|
|
COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/utils/requirements.txt requirements.txt
|
|
COMMAND ${DOCENV_BINARY_DIR}/pip install -r requirements.txt --upgrade
|
|
COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
|
|
)
|
|
|
|
set(RST_FILES "")
|
|
set(RST_DIR ${CMAKE_BINARY_DIR}/rst)
|
|
file(MAKE_DIRECTORY ${RST_DIR})
|
|
foreach(TXT_FILE ${DOC_SOURCES})
|
|
get_filename_component(FILENAME ${TXT_FILE} NAME_WE)
|
|
set(RST_FILE ${RST_DIR}/${FILENAME}.rst)
|
|
list(APPEND RST_FILES ${RST_FILE})
|
|
add_custom_command(
|
|
OUTPUT ${RST_FILE}
|
|
DEPENDS requirements.txt docenv ${TXT_FILE}
|
|
COMMAND ${DOCENV_BINARY_DIR}/txt2rst -o ${RST_DIR} ${TXT_FILE}
|
|
)
|
|
endforeach()
|
|
|
|
add_custom_command(
|
|
OUTPUT html
|
|
DEPENDS ${RST_FILES}
|
|
COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src ${RST_DIR}
|
|
COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${RST_DIR} html
|
|
)
|
|
|
|
add_custom_target(
|
|
doc ALL
|
|
DEPENDS html
|
|
SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES}
|
|
)
|
|
|
|
install(DIRECTORY ${CMAKE_BINARY_DIR}/html DESTINATION ${CMAKE_INSTALL_DOCDIR})
|
|
endif()
|
|
|
|
###############################################################################
|
|
# Install potential files in data directory
|
|
###############################################################################
|
|
set(LAMMPS_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)
|
|
install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials DESTINATION ${CMAKE_INSTALL_DATADIR}/lammps/potentials)
|
|
|
|
configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
|
|
configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)
|
|
install(
|
|
FILES ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh
|
|
${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh
|
|
DESTINATION ${CMAKE_INSTALL_SYSCONFDIR}/profile.d
|
|
)
|
|
|
|
###############################################################################
|
|
# Testing
|
|
#
|
|
# Requires latest gcovr (for GCC 8.1 support):#
|
|
# pip install git+https://github.com/gcovr/gcovr.git
|
|
###############################################################################
|
|
if(ENABLE_COVERAGE)
|
|
find_program(GCOVR_BINARY gcovr)
|
|
find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY)
|
|
|
|
if(GCOVR_FOUND)
|
|
get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE)
|
|
|
|
add_custom_target(
|
|
gen_coverage_xml
|
|
COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
|
|
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
|
|
COMMENT "Generating XML Coverage Report..."
|
|
)
|
|
|
|
add_custom_target(
|
|
gen_coverage_html
|
|
COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html
|
|
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
|
|
COMMENT "Generating HTML Coverage Report..."
|
|
)
|
|
endif()
|
|
endif()
|
|
|
|
###############################################################################
|
|
# Print package summary
|
|
###############################################################################
|
|
foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
|
|
if(PKG_${PKG})
|
|
message(STATUS "Building package: ${PKG}")
|
|
endif()
|
|
endforeach()
|
|
|
|
string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
|
|
get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)
|
|
include(FeatureSummary)
|
|
feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND)
|
|
message(STATUS "<<< Build configuration >>>
|
|
Build type ${CMAKE_BUILD_TYPE}
|
|
Install path ${CMAKE_INSTALL_PREFIX}
|
|
Compilers and Flags:
|
|
C++ Compiler ${CMAKE_CXX_COMPILER}
|
|
Type ${CMAKE_CXX_COMPILER_ID}
|
|
Version ${CMAKE_CXX_COMPILER_VERSION}
|
|
C++ Flags ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}
|
|
Defines ${CPPFLAGS}")
|
|
get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
|
|
list (FIND LANGUAGES "Fortran" _index)
|
|
if (${_index} GREATER -1)
|
|
message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER}
|
|
Type ${CMAKE_Fortran_COMPILER_ID}
|
|
Version ${CMAKE_Fortran_COMPILER_VERSION}
|
|
Fortran Flags ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
|
|
endif()
|
|
list (FIND LANGUAGES "C" _index)
|
|
if (${_index} GREATER -1)
|
|
message(STATUS "C Compiler ${CMAKE_C_COMPILER}
|
|
Type ${CMAKE_C_COMPILER_ID}
|
|
Version ${CMAKE_C_COMPILER_VERSION}
|
|
C Flags ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
|
|
endif()
|
|
if(CMAKE_EXE_LINKER_FLAGS)
|
|
message(STATUS "Linker flags:
|
|
Executable ${CMAKE_EXE_LINKER_FLAGS}")
|
|
endif()
|
|
if(BUILD_SHARED_LIBS)
|
|
message(STATUS "Shared libraries ${CMAKE_SHARED_LINKER_FLAGS}")
|
|
else()
|
|
message(STATUS "Static libraries ${CMAKE_STATIC_LINKER_FLAGS}")
|
|
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}")
|
|
endif()
|
|
if(PKG_GPU)
|
|
message(STATUS "GPU Api: ${GPU_API}")
|
|
if(GPU_API STREQUAL "CUDA")
|
|
message(STATUS "GPU Arch: ${GPU_ARCH}")
|
|
elseif(GPU_API STREQUAL "OpenCL")
|
|
message(STATUS "OCL Tune: ${OCL_TUNE}")
|
|
endif()
|
|
message(STATUS "GPU Precision: ${GPU_PREC}")
|
|
endif()
|
|
if(PKG_KOKKOS)
|
|
message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
|
|
endif()
|
|
if(PKG_KSPACE)
|
|
message(STATUS "Using ${FFT} as FFT")
|
|
endif()
|