forked from lijiext/lammps
421 lines
15 KiB
CMake
421 lines
15 KiB
CMake
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_SOURCE_DIR}/../src)
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set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib)
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set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib)
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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_SOURCE_DIR}/Modules)
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if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_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_C_FLAGS)
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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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########################################################################
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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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option(INSTALL_LIB "Install lammps library and header" ON)
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include(GNUInstallDirs)
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set(LAMMPS_LINK_LIBS)
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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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else()
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file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
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list(APPEND LIB_SOURCES ${MPI_SOURCES})
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include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
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endif()
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option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
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option(ENABLE_ALL "Build all packages" OFF)
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set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
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KIM KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ
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REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD USER-CGDNA
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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-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
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USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM)
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foreach(PKG ${PACKAGES})
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option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
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endforeach()
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set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL)
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foreach(PKG ${ACCEL_PACKAGES})
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option(ENABLE_${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 ${PKG2}")
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endif()
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endmacro()
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pkg_depends(MPIIO MPI)
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pkg_depends(QEQ MANYBODY)
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pkg_depends(USER-ATC MANYBODY)
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pkg_depends(USER-H5MD MPI)
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pkg_depends(USER-LB MPI)
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pkg_depends(USER-MISC MANYBODY)
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pkg_depends(USER-PHONON KSPACE)
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if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM)
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enable_language(Fortran)
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endif()
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if(ENABLE_KOKKOS OR ENABLE_MSCG)
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# starting with CMake 3.1 this is all you have to do to enforce C++11
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set(CMAKE_CXX_STANDARD 11) # C++11...
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set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
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set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
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endif()
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if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL)
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find_package(OpenMP REQUIRED)
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set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
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endif()
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if(ENABLE_KSPACE)
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find_package(FFTW3)
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if(FFTW3_FOUND)
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add_definitions(-DFFT_FFTW3)
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include_directories(${FFTW3_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES})
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endif()
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endif()
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if(ENABLE_KOKKOS)
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set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
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set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
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add_definitions(-DLMP_KOKKOS)
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add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
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# TODO there probably is a better way
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set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
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${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
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${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
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${LAMMPS_LIB_KOKKOS_BIN_DIR})
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include_directories(${Kokkos_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS kokkos)
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endif()
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if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
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find_package(LAPACK)
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if(LAPACK_FOUND)
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list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES})
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else()
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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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list(APPEND LIB_SOURCES ${LAPACK_SOURCES})
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endif()
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endif()
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if(ENABLE_PYTHON)
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find_package(PythonLibs REQUIRED)
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add_definitions(-DLMP_PYTHON)
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include_directories(${PYTHON_INCLUDE_DIR})
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list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
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endif()
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find_package(JPEG)
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if(JPEG_FOUND)
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add_definitions(-DLAMMPS_JPEG)
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include_directories(${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} ${ZLIB_LIBRARIES})
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add_definitions(-DLAMMPS_PNG)
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endif()
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find_program(GZIP gzip)
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if(GZIP)
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add_definitions(-DLAMMPS_GZIP)
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endif()
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if(ENABLE_VORONOI)
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find_package(VORO REQUIRED) #some distros
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include_directories(${VORO_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
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#TODO download and build voro++
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endif()
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if(ENABLE_USER-MOLFILE)
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list(APPEND LAMMPS_LINK_LIBS ${CMAKE_DL_LIBS})
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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} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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if(ENABLE_USER-QMMM)
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find_package(QE REQUIRED)
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include_directories(${QE_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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########################################################################
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# Basic system tests (standard libraries, headers, functions, types) #
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########################################################################
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include(CheckIncludeFile)
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foreach(HEADER math.h)
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check_include_file(${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 ${MATH_LIBRARIES})
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######################################
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# Include the following subdirectory #
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######################################
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#Do NOT go into src to not conflict with old Makefile build system
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#add_subdirectory(src)
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include(StyleHeaderUtils)
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RegisterStyles(${LAMMPS_SOURCE_DIR})
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# packages which include entire content when enabled
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foreach(PKG ${PACKAGES})
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if(ENABLE_${PKG})
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set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${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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file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
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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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foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
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USER-MOLFILE USER-QMMM)
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if(ENABLE_${SIMPLE_LIB})
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string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}")
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string(TOLOWER "${SIMPLE_LIB}" INC_DIR)
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file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F
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${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp)
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list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES})
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include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR})
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endif()
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endforeach()
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if(ENABLE_USER-AWPMD)
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include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact
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${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
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endif()
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if(ENABLE_USER-H5MD)
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find_package(HDF5 REQUIRED)
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list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES})
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include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
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endif()
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if(ENABLE_USER-VTK)
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find_package(VTK REQUIRED NO_MODULE)
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include(${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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list(APPEND LIB_SOURCES ${MSCG_SOURCES})
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foreach(MSCG_SOURCE ${MSCG_SOURCES})
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set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS
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DIMENSION=3 _exclude_gromacs=1)
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endforeach()
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include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
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endif()
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######################################################################
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# packages which selectively include variants based on enabled styles
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# e.g. accelerator packages
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######################################################################
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if(ENABLE_USER-OMP)
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set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
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set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
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${USER-OMP_SOURCES_DIR}/thr_omp.cpp
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${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
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${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp)
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set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
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# detects styles which have USER-OMP version
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RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
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get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
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list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
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include_directories(${USER-OMP_SOURCES_DIR})
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endif()
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if(ENABLE_KOKKOS)
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set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
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set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
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set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
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# detects styles which have KOKKOS version
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RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)
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get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
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list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
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include_directories(${KOKKOS_PKG_SOURCES_DIR})
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endif()
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if(ENABLE_OPT)
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set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
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set(OPT_SOURCES)
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set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")
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# detects styles which have OPT version
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RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)
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get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
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list(APPEND LIB_SOURCES ${OPT_SOURCES})
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include_directories(${OPT_SOURCES_DIR})
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endif()
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if(ENABLE_USER-INTEL)
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set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
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set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
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${USER-INTEL_SOURCES_DIR}/intel_buffers.h
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${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
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${USER-INTEL_SOURCES_DIR}/math_extra_intel.h
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${USER-INTEL_SOURCES_DIR}/nbin_intel.h
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${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
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${USER-INTEL_SOURCES_DIR}/npair_intel.h
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${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
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${USER-INTEL_SOURCES_DIR}/intel_simd.h
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${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)
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set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
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# detects styles which have USER-INTEL version
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RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)
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get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
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list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
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include_directories(${USER-INTEL_SOURCES_DIR})
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endif()
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######################################################
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# Generate style headers based on global list of
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# styles registered during package selection
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######################################################
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set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)
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GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})
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include_directories(${LAMMPS_SOURCE_DIR})
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include_directories(${LAMMPS_STYLE_HEADERS_DIR})
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add_library(lammps ${LIB_SOURCES})
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target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
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set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
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if(INSTALL_LIB)
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install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
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install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
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elseif(NOT BUILD_SHARED_LIBS)
|
|
message(FATAL_ERROR "Shared library has to install, use -DBUILD_SHARED_LIBS=OFF to install lammps with a a library")
|
|
endif()
|
|
|
|
add_executable(lmp ${LMP_SOURCES})
|
|
target_link_libraries(lmp lammps)
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|
|
|
install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
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|
|
|
foreach(PKG ${PACKAGES} ${ACCEL_PACKAGES})
|
|
if(ENABLE_${PKG})
|
|
message(STATUS "Building package: ${PKG}")
|
|
endif()
|
|
endforeach()
|