lammps/cmake/CMakeLists.txt

########################################
# CMake build system
# This file is part of LAMMPS
# Created by Christoph Junghans and Richard Berger
cmake_minimum_required(VERSION 2.8.12)

project(lammps CXX)
set(SOVERSION 0)
get_filename_component(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src ABSOLUTE)
get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib ABSOLUTE)
get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)


# To avoid conflicts with the conventional Makefile build system, we build everything here
file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp)
file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})

# Cmake modules/macros are in a subdirectory to keep this file cleaner
set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)

if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
  #release comes with -O3 by default
  set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

# check for files auto-generated by make-based buildsystem
# this is fast, so check for it all the time
message(STATUS "Running check for auto-generated files from make-based build system")
file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h)
foreach(_SRC ${SRC_AUTOGEN_FILES})
  get_filename_component(FILENAME "${_SRC}" NAME)
  if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})
    message(FATAL_ERROR "\n########################################################################\n"
                          "Found header file(s) generated by the make-based build system\n"
                          "\n"
                          "Please run\n"
                          "make -C ${LAMMPS_SOURCE_DIR} purge\n"
                          "to remove\n"
                          "########################################################################")
  endif()
endforeach()

######################################################################
# compiler tests
# these need ot be done early (before further tests).
#####################################################################
include(CheckCCompilerFlag)

if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
  set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
endif()

# GNU compiler features
if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
  option(ENABLE_COVERAGE "Enable code coverage" OFF)
  mark_as_advanced(ENABLE_COVERAGE)
  if(ENABLE_COVERAGE)
    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
  endif()
  option(ENABLE_SANITIZE_ADDRESS "Enable address sanitizer" OFF)
  mark_as_advanced(ENABLE_SANITIZE_ADDRESS)
  if(ENABLE_SANITIZE_ADDRESS)
    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address")
  endif()
  option(ENABLE_SANITIZE_UNDEFINED "Enable undefined behavior sanitizer" OFF)
  mark_as_advanced(ENABLE_SANITIZE_UNDEFINED)
  if(ENABLE_SANITIZE_UNDEFINED)
    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=undefined")
  endif()
  option(ENABLE_SANITIZE_THREAD "Enable thread sanitizer" OFF)
  mark_as_advanced(ENABLE_SANITIZE_THREAD)
  if(ENABLE_SANITIZE_THREAD)
    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=thread")
  endif()
endif()

########################################################################
# User input options                                                   #
########################################################################
option(BUILD_EXE "Build lmp binary" ON)
if(BUILD_EXE)
  set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")
  mark_as_advanced(LAMMPS_MACHINE)
  if(LAMMPS_MACHINE)
    set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")
  endif()
endif()

option(BUILD_LIB "Build LAMMPS library" OFF)
if(BUILD_LIB)
  option(BUILD_SHARED_LIBS "Build shared library" OFF)
  if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
    set(CMAKE_POSITION_INDEPENDENT_CODE ON)
  endif()
  set(LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file")
  mark_as_advanced(LIB_SUFFIX)
  if(LIB_SUFFIX)
    set(LIB_SUFFIX "_${LIB_SUFFIX}")
  endif()
endif()

if(NOT BUILD_EXE AND NOT BUILD_LIB)
  message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")
endif()

option(DEVELOPER_MODE "Enable developer mode" OFF)
mark_as_advanced(DEVELOPER_MODE)
option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
include(GNUInstallDirs)

set(LAMMPS_LINK_LIBS)
set(LAMMPS_DEPS)
set(LAMMPS_API_DEFINES)

find_package(MPI QUIET)
option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
if(BUILD_MPI)
  find_package(MPI REQUIRED)
  include_directories(${MPI_CXX_INCLUDE_PATH})
  list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
  option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
  if(LAMMPS_LONGLONG_TO_LONG)
    add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
  endif()
else()
  enable_language(C)
  file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
  add_library(mpi_stubs STATIC ${MPI_SOURCES})
  include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
  list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
endif()

set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit")
set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL)
add_definitions(-D${LAMMPS_SIZE_LIMIT})
set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${LAMMPS_SIZE_LIMIT}")

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")
add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})

option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
if(LAMMPS_EXCEPTIONS)
  add_definitions(-DLAMMPS_EXCEPTIONS)
  set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")
endif()

option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)

option(ENABLE_TESTING "Enable testing" OFF)
if(ENABLE_TESTING)
  enable_testing()
endif(ENABLE_TESTING)

set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
  KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ REAX REPLICA RIGID SHOCK SPIN SNAP
  SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS
  USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE
  USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
  USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
  USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)
set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
set(OTHER_PACKAGES CORESHELL)
foreach(PKG ${DEFAULT_PACKAGES})
  option(PKG_${PKG} "Build ${PKG} Package" OFF)
endforeach()
foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
  option(PKG_${PKG} "Build ${PKG} Package" OFF)
endforeach()

macro(pkg_depends PKG1 PKG2)
  if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2}))
    message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")
  endif()
endmacro()

pkg_depends(MPIIO MPI)
pkg_depends(QEQ MANYBODY)
pkg_depends(USER-ATC MANYBODY)
pkg_depends(USER-LB MPI)
pkg_depends(USER-MISC MANYBODY)
pkg_depends(USER-PHONON KSPACE)

######################################################
# packages with special compiler needs or external libs
######################################################
if(PKG_REAX OR PKG_MEAM OR PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE)
  enable_language(Fortran)
endif()

if(PKG_MEAM OR PKG_USER-H5MD OR PKG_USER-QMMM)
  enable_language(C)
endif()

find_package(OpenMP QUIET)
option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
if(BUILD_OMP OR PKG_USER-OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
  find_package(OpenMP REQUIRED)
  set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
  set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
endif()

if(PKG_KSPACE)
  option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
  set(FFTW "FFTW3")
  if(FFT_SINGLE)
    set(FFTW "FFTW3F")
    add_definitions(-DFFT_SINGLE)
  endif()
  find_package(${FFTW} QUIET)
  if(${FFTW}_FOUND)
    set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
  else()
    set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package")
  endif()
  set_property(CACHE FFT PROPERTY STRINGS KISSFFT ${FFTW} MKL)
  if(NOT FFT STREQUAL "KISSFFT")
    find_package(${FFT} REQUIRED)
    if(NOT FFT STREQUAL "FFTW3F")
      add_definitions(-DFFT_FFTW)
    else()
      add_definitions(-DFFT_${FFT})
    endif()
    include_directories(${${FFT}_INCLUDE_DIRS})
    list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
  endif()
  set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT")
  set_property(CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY)
  if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY")
    add_definitions(-D${PACK_OPTIMIZATION})
  endif()
endif()

if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
  find_package(LAPACK)
  if(NOT LAPACK_FOUND)
    enable_language(Fortran)
    file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.[fF])
    add_library(linalg STATIC ${LAPACK_SOURCES})
    set(LAPACK_LIBRARIES linalg)
  endif()
endif()

if(PKG_PYTHON)
  find_package(PythonInterp REQUIRED)
  find_package(PythonLibs REQUIRED)
  add_definitions(-DLMP_PYTHON)
  include_directories(${PYTHON_INCLUDE_DIR})
  list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
  if(BUILD_LIB AND BUILD_SHARED_LIBS)
    if(NOT PYTHON_INSTDIR)
      execute_process(COMMAND ${PYTHON_EXECUTABLE}
        -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
        OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
    endif()
    install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
  endif()
endif()

find_package(JPEG QUIET)
option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
if(WITH_JPEG)
  find_package(JPEG REQUIRED)
  add_definitions(-DLAMMPS_JPEG)
  include_directories(${JPEG_INCLUDE_DIR})
  list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES})
endif()

find_package(PNG QUIET)
find_package(ZLIB QUIET)
if(PNG_FOUND AND ZLIB_FOUND)
  option(WITH_PNG "Enable PNG support" ON)
else()
  option(WITH_PNG "Enable PNG support" OFF)
endif()
if(WITH_PNG)
  find_package(PNG REQUIRED)
  find_package(ZLIB REQUIRED)
  include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS})
  list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES})
  add_definitions(-DLAMMPS_PNG)
endif()

find_program(GZIP_EXECUTABLE gzip)
find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE)
option(WITH_GZIP "Enable GZIP support" ${GZIP_FOUND})
if(WITH_GZIP)
  if(NOT GZIP_FOUND)
    message(FATAL_ERROR "gzip executable not found")
  endif()
  add_definitions(-DLAMMPS_GZIP)
endif()

find_program(FFMPEG_EXECUTABLE ffmpeg)
find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE)
option(WITH_FFMPEG "Enable FFMPEG support" ${FFMPEG_FOUND})
if(WITH_FFMPEG)
  if(NOT FFMPEG_FOUND)
    message(FATAL_ERROR "ffmpeg executable not found")
  endif()
  add_definitions(-DLAMMPS_FFMPEG)
endif()

if(PKG_VORONOI)
  option(DOWNLOAD_VORO "Download voro++ (instead of using the system's one)" OFF)
  if(DOWNLOAD_VORO)
    include(ExternalProject)
    ExternalProject_Add(voro_build
      URL http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz
      URL_MD5 2338b824c3b7b25590e18e8df5d68af9
      CONFIGURE_COMMAND "" BUILD_IN_SOURCE 1 INSTALL_COMMAND "" 
      )
    ExternalProject_get_property(voro_build SOURCE_DIR)
    set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a)
    set(VORO_INCLUDE_DIRS ${SOURCE_DIR}/src)
    list(APPEND LAMMPS_DEPS voro_build)
  else()
    find_package(VORO)
    if(NOT VORO_FOUND)
      message(FATAL_ERROR "VORO not found, help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
    endif()
  endif()
  include_directories(${VORO_INCLUDE_DIRS})
  list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
endif()

if(PKG_LATTE)
  option(DOWNLOAD_LATTE "Download latte (instead of using the system's one)" OFF)
  if(DOWNLOAD_LATTE)
    message(STATUS "LATTE not found - we will build our own")
    include(ExternalProject)
    ExternalProject_Add(latte_build
      URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
      URL_MD5 85ac414fdada2d04619c8f936344df14
      SOURCE_SUBDIR cmake
      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}
      )
    ExternalProject_get_property(latte_build INSTALL_DIR)
    set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
    list(APPEND LAMMPS_DEPS latte_build)
  else()
    find_package(LATTE)
    if(NOT LATTE_FOUND)
      message(FATAL_ERROR "LATTE not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
    endif()
  endif()
  list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
endif()

if(PKG_USER-MOLFILE)
  add_library(molfile INTERFACE)
  target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
  target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
  list(APPEND LAMMPS_LINK_LIBS molfile)
endif()

if(PKG_USER-NETCDF)
  find_package(NetCDF REQUIRED)
  include_directories(NETCDF_INCLUDE_DIR)
  list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY})
  add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
endif()

if(PKG_USER-SMD)
  option(DOWNLOAD_Eigen3 "Download Eigen3 (instead of using the system's one)" OFF)
  if(DOWNLOAD_Eigen3)
    include(ExternalProject)
    ExternalProject_Add(Eigen3_build
      URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz 
      URL_MD5 1a47e78efe365a97de0c022d127607c3
      CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
    )
    ExternalProject_get_property(Eigen3_build SOURCE_DIR)
    set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR})
    list(APPEND LAMMPS_DEPS Eigen3_build)
  else()
    find_package(Eigen3)
    if(NOT Eigen3_FOUND)
      message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_Eigen3=ON to download it")
    endif()
  endif()
  include_directories(${EIGEN3_INCLUDE_DIR})
endif()

if(PKG_USER-QUIP)
  find_package(QUIP REQUIRED)
  list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES})
endif()

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()

########################################################################
# 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()

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_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()

###############################################################################
# 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()