forked from lijiext/lammps
733 lines
29 KiB
CMake
733 lines
29 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 3.1)
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project(lammps)
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set(SOVERSION 0)
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set(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src)
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set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib)
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set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib)
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#To not conflict with old 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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# remove any style headers in the src dir
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file(GLOB SRC_STYLE_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
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if(SRC_STYLE_FILES)
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file(REMOVE ${SRC_STYLE_FILES})
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endif()
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enable_language(CXX)
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######################################################################
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# compiler tests
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# these need ot be done early (before further tests).
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#####################################################################
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include(CheckCCompilerFlag)
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if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
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endif()
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########################################################################
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# User input options #
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########################################################################
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option(BUILD_SHARED_LIBS "Build shared libs" OFF)
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if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
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set(CMAKE_POSITION_INDEPENDENT_CODE ON)
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endif()
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include(GNUInstallDirs)
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set(LAMMPS_LINK_LIBS)
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set(LAMMPS_DEPS)
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set(LAMMPS_API_DEFINES)
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option(ENABLE_MPI "Build MPI version" OFF)
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if(ENABLE_MPI)
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find_package(MPI REQUIRED)
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include_directories(${MPI_C_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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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${LAMMPS_SIZE_LIMIT}")
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set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS")
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add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
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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 "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")
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endif()
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set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary and liblammps (WON'T enable any features automatically")
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mark_as_advanced(LAMMPS_MACHINE)
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if(LAMMPS_MACHINE)
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set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")
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endif()
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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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option(ENABLE_ALL "Build all default packages" OFF)
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set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
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KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ
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REAX REPLICA RIGID SHOCK SNAP SRD)
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set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE
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USER-ATC USER-AWPMD USER-CGDNA USER-MESO
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USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
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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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foreach(PKG ${DEFAULT_PACKAGES})
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option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
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endforeach()
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foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
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option(ENABLE_${PKG} "Build ${PKG} Package" OFF)
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endforeach()
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macro(pkg_depends PKG1 PKG2)
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if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2})
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message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")
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endif()
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endmacro()
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pkg_depends(MPIIO MPI)
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pkg_depends(QEQ MANYBODY)
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pkg_depends(USER-ATC MANYBODY)
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pkg_depends(USER-H5MD MPI)
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pkg_depends(USER-LB MPI)
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pkg_depends(USER-MISC MANYBODY)
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pkg_depends(USER-PHONON KSPACE)
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if(ENABLE_BODY AND ENABLE_POEMS)
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message(FATAL_ERROR "BODY and POEMS cannot be enabled at the same time")
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endif()
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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(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM OR ENABLE_LATTE)
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enable_language(Fortran)
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include(CheckFortranCompilerFlag)
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check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
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endif()
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if(ENABLE_KOKKOS OR ENABLE_MSCG)
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# starting with CMake 3.1 this is all you have to do to enforce C++11
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set(CMAKE_CXX_STANDARD 11) # C++11...
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set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
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set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
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endif()
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if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_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} ${OpenMP_CXX_FLAGS}")
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endif()
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if(ENABLE_KSPACE)
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set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package")
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set_property(CACHE FFT PROPERTY STRINGS KISSFFT FFTW3 MKL FFTW2)
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if(NOT FFT STREQUAL "KISSFFT")
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find_package(${FFT} REQUIRED)
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add_definitions(-DFFT_${FFT})
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include_directories(${${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(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP OR ENABLE_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/*.f)
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add_library(linalg STATIC ${LAPACK_SOURCES})
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include(CheckFortranCompilerFlag)
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check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
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if(FC_HAS_NO_SECOND_UNDERSCORE)
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target_compile_options(linalg PRIVATE -fno-second-underscore)
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endif()
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set(LAPACK_LIBRARIES linalg)
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endif()
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endif()
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if(ENABLE_PYTHON)
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find_package(PythonInterp REQUIRED)
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find_package(PythonLibs REQUIRED)
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add_definitions(-DLMP_PYTHON)
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include_directories(${PYTHON_INCLUDE_DIR})
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list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
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if(BUILD_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 ${PYTHON_INSTDIR})
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endif()
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endif()
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find_package(JPEG)
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if(JPEG_FOUND)
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add_definitions(-DLAMMPS_JPEG)
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include_directories(${JPEG_INCLUDE_DIR})
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list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES})
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endif()
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find_package(PNG)
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find_package(ZLIB)
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if(PNG_FOUND AND ZLIB_FOUND)
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include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES})
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add_definitions(-DLAMMPS_PNG)
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endif()
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find_program(GZIP_EXECUTABLE gzip)
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find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE)
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if(GZIP_FOUND)
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add_definitions(-DLAMMPS_GZIP)
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endif()
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find_program(FFMPEG_EXECUTABLE ffmpeg)
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find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE)
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if(FFMPEG_FOUND)
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add_definitions(-DLAMMPS_FFMPEG)
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endif()
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if(ENABLE_VORONOI)
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find_package(VORO REQUIRED) #some distros
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include_directories(${VORO_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
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endif()
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if(ENABLE_LATTE)
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find_package(LATTE QUIET)
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if(NOT LATTE_FOUND)
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message(STATUS "LATTE not found - we will build our own")
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include(ExternalProject)
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ExternalProject_Add(latte_build
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URL https://github.com/lanl/LATTE/archive/v1.0.1.tar.gz
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URL_MD5 5137e28cb1a64444bd571c98c98a6eee
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SOURCE_SUBDIR cmake
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CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${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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endif()
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list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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if(ENABLE_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(ENABLE_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 ${NETCDF_LIBRARY})
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add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
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endif()
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if(ENABLE_USER-SMD)
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find_package(Eigen3 REQUIRED)
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include_directories(${EIGEN3_INCLUDE_DIR})
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endif()
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if(ENABLE_USER-QUIP)
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find_package(QUIP REQUIRED)
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list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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if(ENABLE_USER-QMMM)
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find_package(QE REQUIRED)
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include_directories(${QE_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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if(ENABLE_USER-VTK)
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find_package(VTK REQUIRED NO_MODULE)
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include(${VTK_USE_FILE})
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add_definitions(-DLAMMPS_VTK)
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list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
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endif()
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if(ENABLE_KIM)
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find_package(KIM REQUIRED)
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list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES})
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include_directories(${KIM_INCLUDE_DIRS})
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endif()
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if(ENABLE_MSCG)
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find_package(GSL REQUIRED)
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set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg)
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set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip)
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set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src)
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if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR})
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if(NOT EXISTS ${MSCG_TARBALL})
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message(STATUS "Downloading ${MSCG_TARBALL}")
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file(DOWNLOAD
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https://github.com/uchicago-voth/MSCG-release/archive/master.zip
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${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master
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endif()
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message(STATUS "Unpacking ${MSCG_TARBALL}")
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execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL}
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WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
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endif()
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file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
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add_library(mscg STATIC ${MSCG_SOURCES})
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list(APPEND LAMMPS_LINK_LIBS mscg)
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target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
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target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
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target_link_libraries(mscg ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
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endif()
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########################################################################
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# Basic system tests (standard libraries, headers, functions, types) #
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########################################################################
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include(CheckIncludeFile)
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foreach(HEADER math.h)
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check_include_file(${HEADER} FOUND_${HEADER})
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if(NOT FOUND_${HEADER})
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message(FATAL_ERROR "Could not find needed header - ${HEADER}")
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endif(NOT FOUND_${HEADER})
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endforeach(HEADER)
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set(MATH_LIBRARIES "m" CACHE STRING "math library")
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mark_as_advanced( MATH_LIBRARIES )
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include(CheckLibraryExists)
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foreach(FUNC sin cos)
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check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES})
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if(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
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message(FATAL_ERROR "Could not find needed math function - ${FUNC}")
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endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
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endforeach(FUNC)
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list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES})
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######################################
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# Generate Basic Style files
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######################################
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include(StyleHeaderUtils)
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RegisterStyles(${LAMMPS_SOURCE_DIR})
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##############################################
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# add sources of enabled packages
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############################################
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foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES})
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set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
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# ignore PKG files which were manually installed in src folder
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# headers are ignored during RegisterStyles
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file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
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file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)
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foreach(PKG_FILE in ${${PKG}_SOURCES})
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get_filename_component(FNAME ${PKG_FILE} NAME)
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list(REMOVE_ITEM LIB_SOURCES ${LAMMPS_SOURCE_DIR}/${FNAME})
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endforeach()
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foreach(PKG_FILE in ${${PKG}_HEADERS})
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get_filename_component(FNAME ${PKG_FILE} NAME)
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DetectAndRemovePackageHeader(${LAMMPS_SOURCE_DIR}/${FNAME})
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endforeach()
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if(ENABLE_${PKG})
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# detects styles in package and adds them to global list
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RegisterStyles(${${PKG}_SOURCES_DIR})
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list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
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include_directories(${${PKG}_SOURCES_DIR})
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endif()
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endforeach()
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##############################################
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# add lib sources of (simple) enabled packages
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############################################
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foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
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USER-QMMM)
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if(ENABLE_${SIMPLE_LIB})
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string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
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string(TOLOWER "${PKG_LIB}" PKG_LIB)
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file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
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${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
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add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
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list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
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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(ENABLE_USER-AWPMD)
|
|
target_link_libraries(awpmd ${LAPACK_LIBRARIES})
|
|
endif()
|
|
|
|
if(ENABLE_USER-ATC)
|
|
target_link_libraries(atc ${LAPACK_LIBRARIES})
|
|
endif()
|
|
|
|
if(ENABLE_USER-H5MD)
|
|
find_package(HDF5 REQUIRED)
|
|
target_link_libraries(h5md ${HDF5_LIBRARIES})
|
|
target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
|
|
endif()
|
|
|
|
if(ENABLE_MEAM AND FC_HAS_NO_SECOND_UNDERSCORE)
|
|
foreach(FSRC ${meam_SOURCES})
|
|
string(REGEX REPLACE "^.*\\." "" FEXT "${FSRC}")
|
|
list(FIND CMAKE_Fortran_SOURCE_FILE_EXTENSIONS "${FEXT}" FINDEX)
|
|
if(FINDEX GREATER -1)
|
|
set_property(SOURCE ${FSRC} APPEND PROPERTY COMPILE_FLAGS "-fno-second-underscore")
|
|
endif()
|
|
endforeach()
|
|
endif()
|
|
|
|
if(ENABLE_REAX AND FC_HAS_NO_SECOND_UNDERSCORE)
|
|
target_compile_options(reax PRIVATE -fno-second-underscore)
|
|
endif()
|
|
|
|
|
|
######################################################################
|
|
# packages which selectively include variants based on enabled styles
|
|
# e.g. accelerator packages
|
|
######################################################################
|
|
if(ENABLE_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)
|
|
|
|
list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
|
|
include_directories(${USER-OMP_SOURCES_DIR})
|
|
endif()
|
|
|
|
if(ENABLE_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(ENABLE_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(ENABLE_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(ENABLE_USER-INTEL)
|
|
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(ENABLE_GPU)
|
|
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")
|
|
set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 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} -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})
|
|
|
|
###########################################
|
|
# Actually add executable and lib to build
|
|
############################################
|
|
add_library(lammps ${LIB_SOURCES})
|
|
target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
|
|
if(LAMMPS_DEPS)
|
|
add_dependencies(lammps ${LAMMPS_DEPS})
|
|
endif()
|
|
set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
|
|
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 ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)
|
|
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
|
|
endif()
|
|
|
|
add_executable(lmp ${LMP_SOURCES})
|
|
target_link_libraries(lmp lammps)
|
|
set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
|
|
install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
|
|
if(ENABLE_TESTING)
|
|
add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)
|
|
endif()
|
|
|
|
##################################
|
|
# Print package summary
|
|
##################################
|
|
foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES})
|
|
if(ENABLE_${PKG})
|
|
message(STATUS "Building package: ${PKG}")
|
|
endif()
|
|
endforeach()
|
|
|
|
string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
|
|
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}
|
|
C++ Flags ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
|
|
get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
|
|
if(LANGUAGES MATCHES ".*Fortran.*")
|
|
message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER}
|
|
Type ${CMAKE_Fortran_COMPILER_ID}
|
|
Fortran Flags ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
|
|
endif()
|
|
message(STATUS "Linker flags:
|
|
Executable ${CMAKE_EXE_LINKER_FLAGS}")
|
|
if(BUILD_SHARED_LIBS)
|
|
message(STATUS "Shared libries ${CMAKE_SHARED_LINKER_FLAGS}")
|
|
else()
|
|
message(STATUS "Static libries ${CMAKE_STATIC_LINKER_FLAGS}")
|
|
endif()
|
|
message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")
|
|
|