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)
get_filename_component(LAMMPS_DOC_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../doc 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(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_SIZES "smallbig" CACHE STRING "LAMMPS size limit")
set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS smallbig bigbig smallsmall)
string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES_DEFINE)
add_definitions(-DLAMMPS_${LAMMPS_SIZES_DEFINE})
set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES_DEFINE}")

# posix_memalign is not available on Windows
if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
  set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable")
  if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
    add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
  endif()
endif()

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 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 QEQ)
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()

# "hard" dependencies between packages resulting
# in an error instead of skipping over files
pkg_depends(MPIIO MPI)
pkg_depends(USER-ATC MANYBODY)
pkg_depends(USER-LB MPI)
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 "KISS" CACHE STRING "FFT library for KSPACE package")
  endif()
  set_property(CACHE FFT PROPERTY STRINGS KISS ${FFTW} MKL)
  if(NOT FFT STREQUAL "KISS")
    find_package(${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})
  else()
    add_definitions(-DFFT_KISS)
  endif()
  set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
  set_property(CACHE FFT_PACK PROPERTY STRINGS array pointer memcpy)
  if(NOT FFT_PACK STREQUAL "array")
    string(TOUPPER ${FFT_PACK} FFT_PACK_DEFINE)
    add_definitions(-DFFT_PACK_${FFT_PACK_DEFINE})
  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()

# the windows version of LAMMPS requires a couple extra libraries
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
  list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
endif()

########################################################################
# Basic system tests (standard libraries, headers, functions, types)   #
########################################################################
include(CheckIncludeFileCXX)
foreach(HEADER math.h)
  check_include_file_cxx(${HEADER} FOUND_${HEADER})
  if(NOT FOUND_${HEADER})
    message(FATAL_ERROR "Could not find needed header - ${HEADER}")
  endif(NOT FOUND_${HEADER})
endforeach(HEADER)

set(MATH_LIBRARIES "m" CACHE STRING "math library")
mark_as_advanced( MATH_LIBRARIES )
include(CheckLibraryExists)
if (CMAKE_VERSION VERSION_LESS "3.4")
  enable_language(C) # check_library_exists isn't supported without a c compiler before v3.4
endif()
# RB: disabled this check because it breaks with KOKKOS CUDA enabled
#foreach(FUNC sin cos)
#  check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES})
#  if(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
#    message(FATAL_ERROR "Could not find needed math function - ${FUNC}")
#  endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
#endforeach(FUNC)
list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES})

######################################
# Generate Basic Style files
######################################
include(StyleHeaderUtils)
RegisterStyles(${LAMMPS_SOURCE_DIR})

##############################################
# add sources of enabled packages
############################################
foreach(PKG ${DEFAULT_PACKAGES})
  set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})

  file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
  file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)

  # check for package files in src directory due to old make system
  DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})

  if(PKG_${PKG})
    # detects styles in package and adds them to global list
    RegisterStyles(${${PKG}_SOURCES_DIR})

    list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
    include_directories(${${PKG}_SOURCES_DIR})
  endif()
endforeach()

# dedicated check for entire contents of accelerator packages
foreach(PKG ${ACCEL_PACKAGES})
  set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})

  file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
  file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)

  # check for package files in src directory due to old make system
  DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
endforeach()

##############################################
# add lib sources of (simple) enabled packages
############################################
foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
  USER-QMMM)
  if(PKG_${SIMPLE_LIB})
    string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
    string(TOLOWER "${PKG_LIB}" PKG_LIB)
    file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
      ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp)
    add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
    list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
    if(PKG_LIB STREQUAL awpmd)
      target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
    elseif(PKG_LIB STREQUAL h5md)
      target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
    elseif(PKG_LIB STREQUAL colvars)
      target_compile_options(colvars PRIVATE -DLEPTON)
      target_include_directories(colvars PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton/include)
      target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
    else()
      target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
    endif()
  endif()
endforeach()

if(PKG_USER-AWPMD)
  target_link_libraries(awpmd ${LAPACK_LIBRARIES})
endif()

if(PKG_USER-ATC)
  target_link_libraries(atc ${LAPACK_LIBRARIES})
endif()

if(PKG_USER-H5MD)
  find_package(HDF5 REQUIRED)
  target_link_libraries(h5md ${HDF5_LIBRARIES})
  target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
endif()


######################################################################
# packages which selectively include variants based on enabled styles
# e.g. accelerator packages
######################################################################
if(PKG_CORESHELL)
    set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
    set(CORESHELL_SOURCES)
    set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")

    # detects styles which have a CORESHELL version
    RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)

    get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)

    list(APPEND LIB_SOURCES ${CORESHELL_SOURCES})
    include_directories(${CORESHELL_SOURCES_DIR})
endif()

# Fix qeq/fire requires MANYBODY (i.e. COMB and COMB3) to be installed
if(PKG_QEQ)
  set(QEQ_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/QEQ)
  file(GLOB QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix*.h)
  file(GLOB QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix*.cpp)

  if(NOT PKG_MANYBODY)
    list(REMOVE_ITEM QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix_qeq_fire.h)
    list(REMOVE_ITEM QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix_qeq_fire.cpp)
  endif()
  set_property(GLOBAL PROPERTY "QEQ_SOURCES" "${QEQ_SOURCES}")

  foreach(MY_HEADER ${QEQ_HEADERS})
    AddStyleHeader(${MY_HEADER} FIX)
  endforeach()

  get_property(QEQ_SOURCES GLOBAL PROPERTY QEQ_SOURCES)
  list(APPEND LIB_SOURCES ${QEQ_SOURCES})
  include_directories(${QEQ_SOURCES_DIR})
endif()

if(PKG_USER-OMP)
    set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
    set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
                         ${USER-OMP_SOURCES_DIR}/thr_omp.cpp
                         ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
                         ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp)
    set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")

    # detects styles which have USER-OMP version
    RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)


    get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)

    # manually add package dependent source files from USER-OMP that do not provide styles

    if(PKG_ASPHERE)
      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp)
    endif()

    if(PKG_RIGID)
      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
    endif()

    if(PKG_USER-REAXC)
      list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
                                   ${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
                                   ${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp
                                   ${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp
                                   ${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp
                                   ${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp
                                   ${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp
                                   ${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp
                                   ${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp)
    endif()

    list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
    include_directories(${USER-OMP_SOURCES_DIR})
endif()

if(PKG_KOKKOS)
  set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
  set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
  add_definitions(-DLMP_KOKKOS)
  add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})

  set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
                          ${LAMMPS_LIB_KOKKOS_BIN_DIR})
  include_directories(${Kokkos_INCLUDE_DIRS})
  list(APPEND LAMMPS_LINK_LIBS kokkos)

  set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
  set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
                         ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
  set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")

  # detects styles which have KOKKOS version
  RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)

  # register kokkos-only styles
  RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
  RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)

  if(PKG_USER-DPD)
    get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
    list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp)
    RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h)
    set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
  endif()

  get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)

  list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
  include_directories(${KOKKOS_PKG_SOURCES_DIR})
endif()

if(PKG_OPT)
    set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
    set(OPT_SOURCES)
    set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")

    # detects styles which have OPT version
    RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)

    get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)

    list(APPEND LIB_SOURCES ${OPT_SOURCES})
    include_directories(${OPT_SOURCES_DIR})
endif()

if(PKG_USER-INTEL)
    find_package(TBB REQUIRED)
    find_package(MKL REQUIRED)

    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()

    if(NOT BUILD_OMP)
        message(FATAL_ERROR "USER-INTEL requires OpenMP")
    endif()

    if(NOT ${LAMMPS_MEMALIGN} STREQUAL "64")
        message(FATAL_ERROR "USER-INTEL is only useful with LAMMPS_MEMALIGN=64")
    endif()

    set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
    set_property(CACHE INTEL_ARCH PROPERTY STRINGS cpu knl)



    if(INTEL_ARCH STREQUAL "knl")
      set(CMAKE_EXE_LINKER_FLAGS  "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
      set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
      add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
      add_definitions(-DLMP_INTEL_OFFLOAD)
    else()
      if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
        set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
      else()
        set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost")
      endif()
      include(CheckCXXCompilerFlag)
      foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
        check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG})
        if(COMPILER_SUPPORTS${_FLAG})
          add_compile_options(${_FLAG})
        endif()
      endforeach()
    endif()

    add_definitions(-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG)

    list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES} ${MKL_LIBRARIES})

    set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
    set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
                           ${USER-INTEL_SOURCES_DIR}/intel_buffers.h
                           ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
                           ${USER-INTEL_SOURCES_DIR}/math_extra_intel.h
                           ${USER-INTEL_SOURCES_DIR}/nbin_intel.h
                           ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
                           ${USER-INTEL_SOURCES_DIR}/npair_intel.h
                           ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
                           ${USER-INTEL_SOURCES_DIR}/intel_simd.h
                           ${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)

    set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")

    # detects styles which have USER-INTEL version
    RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)

    get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)

    list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
    include_directories(${USER-INTEL_SOURCES_DIR})
endif()

if(PKG_GPU)
    if (CMAKE_VERSION VERSION_LESS "3.1") 
      message(FATAL_ERROR "For the GPU package you need at least cmake-3.1")
    endif()
    set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
    set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
                    ${GPU_SOURCES_DIR}/fix_gpu.h
                    ${GPU_SOURCES_DIR}/fix_gpu.cpp)

    set(GPU_API "OpenCL" CACHE STRING "API used by GPU package")
    set_property(CACHE GPU_API PROPERTY STRINGS OpenCL CUDA)

    set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "LAMMPS GPU precision size")
    set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)

    file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
    file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)

    if(GPU_API STREQUAL "CUDA")
      find_package(CUDA REQUIRED)
      find_program(BIN2C bin2c)
      if(NOT BIN2C)
        message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
      endif()
      option(CUDPP_OPT "Enable CUDPP_OPT" ON)

      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture (e.g.  sm_60)")

      file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/*.cu)
      list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)

      cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)

      if(CUDPP_OPT)
        cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
        file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp)
        file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
      endif()

      cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
                   -DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})

      cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
                   -DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})

      foreach(CU_OBJ ${GPU_GEN_OBJS})
        get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
        string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
        add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
          COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
          DEPENDS ${CU_OBJ}
          COMMENT "Generating ${CU_NAME}_cubin.h")
        list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
      endforeach()
      set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")


      add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
      target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
      target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
      target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
      if(CUDPP_OPT)
        target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
        target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
      endif()

      list(APPEND LAMMPS_LINK_LIBS gpu)

      add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
      target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
      target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
      target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})


    elseif(GPU_API STREQUAL "OpenCL")
      find_package(OpenCL REQUIRED)
      set(OCL_TUNE "GENERIC" CACHE STRING "OpenCL Device Tuning")
      set_property(CACHE OCL_TUNE PROPERTY STRINGS INTEL FERMI KEPLER CYPRESS GENERIC)

      include(OpenCLUtils)
      set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)

      file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu)
      list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)

      foreach(GPU_KERNEL ${GPU_LIB_CU})
          get_filename_component(basename ${GPU_KERNEL} NAME_WE)
          string(SUBSTRING ${basename} 4 -1 KERNEL_NAME)
          GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL})
          list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h)
      endforeach()

      GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu)
      GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
      list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h)

      add_library(gpu STATIC ${GPU_LIB_SOURCES})
      target_link_libraries(gpu ${OpenCL_LIBRARIES})
      target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
      target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
      target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)

      list(APPEND LAMMPS_LINK_LIBS gpu)

      add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
      target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
      target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES})
      target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS})
    endif()

    # GPU package
    FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)

    set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")

    # detects styles which have GPU version
    RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)

    get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)

    list(APPEND LIB_SOURCES ${GPU_SOURCES})
    include_directories(${GPU_SOURCES_DIR})
endif()

######################################################
# Generate style headers based on global list of
# styles registered during package selection
######################################################
set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)

GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})

include_directories(${LAMMPS_SOURCE_DIR})
include_directories(${LAMMPS_STYLE_HEADERS_DIR})

######################################
# Generate lmpinstalledpkgs.h
######################################
set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n")
set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] =  {\n")
foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
    if(PKG_${PKG})
        set(temp "${temp}  \"${PKG}\",\n")
    endif()
endforeach()
set(temp "${temp}  NULL\n};\n#endif\n\n")
message(STATUS "Generating lmpinstalledpkgs.h...")
file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" )
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h")

###########################################
# Actually add executable and lib to build
############################################
get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
list (FIND LANGUAGES "Fortran" _index)
if (${_index} GREATER -1)
  list(APPEND LAMMPS_LINK_LIBS ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
endif()
list(REMOVE_DUPLICATES LAMMPS_LINK_LIBS)
if(BUILD_LIB)
  add_library(lammps ${LIB_SOURCES})
  target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
  if(LAMMPS_DEPS)
    add_dependencies(lammps ${LAMMPS_DEPS})
  endif()
  set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LIB_SUFFIX})
  if(BUILD_SHARED_LIBS)
    set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
    install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
    install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
    configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc @ONLY)
    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
  endif()
else()
  list(APPEND LMP_SOURCES ${LIB_SOURCES})
endif()

if(BUILD_EXE)
  add_executable(lmp ${LMP_SOURCES})
  if(BUILD_LIB)
    target_link_libraries(lmp lammps)
  else()
    target_link_libraries(lmp ${LAMMPS_LINK_LIBS})
    if(LAMMPS_DEPS)
      add_dependencies(lmp ${LAMMPS_DEPS})
    endif()
  endif()
  
  set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
  install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
  if(ENABLE_TESTING)
    add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)
  endif()
endif()

###############################################################################
# Build documentation
###############################################################################
option(BUILD_DOC "Build LAMMPS documentation" OFF)
if(BUILD_DOC)
  include(ProcessorCount)
  ProcessorCount(NPROCS)
  find_package(PythonInterp 3 REQUIRED)

  set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv)

  file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/*.txt)
  file(GLOB PDF_EXTRA_SOURCES ${LAMMPS_DOC_DIR}/src/lammps_commands*.txt ${LAMMPS_DOC_DIR}/src/lammps_support.txt ${LAMMPS_DOC_DIR}/src/lammps_tutorials.txt)
  list(REMOVE_ITEM DOC_SOURCES ${PDF_EXTRA_SOURCES})

  add_custom_command(
    OUTPUT docenv
    COMMAND ${VIRTUALENV} docenv
  )

  set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin)

  add_custom_command(
    OUTPUT requirements.txt
    DEPENDS docenv
    COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/utils/requirements.txt requirements.txt
    COMMAND ${DOCENV_BINARY_DIR}/pip install -r requirements.txt --upgrade
    COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
  )

  set(RST_FILES "")
  set(RST_DIR ${CMAKE_BINARY_DIR}/rst)
  file(MAKE_DIRECTORY ${RST_DIR})
  foreach(TXT_FILE ${DOC_SOURCES})
    get_filename_component(FILENAME ${TXT_FILE} NAME_WE)
    set(RST_FILE ${RST_DIR}/${FILENAME}.rst)
    list(APPEND RST_FILES ${RST_FILE})
    add_custom_command(
      OUTPUT ${RST_FILE}
      DEPENDS requirements.txt docenv ${TXT_FILE}
      COMMAND ${DOCENV_BINARY_DIR}/txt2rst -o ${RST_DIR} ${TXT_FILE}
    )
  endforeach()

  add_custom_command(
    OUTPUT html
    DEPENDS ${RST_FILES}
    COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src ${RST_DIR}
    COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${RST_DIR} html
  )

  add_custom_target(
    doc ALL
    DEPENDS html
    SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES}
  )

  install(DIRECTORY ${CMAKE_BINARY_DIR}/html DESTINATION ${CMAKE_INSTALL_DOCDIR})
endif()

###############################################################################
# Install potential files in data directory
###############################################################################
set(LAMMPS_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)
install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials DESTINATION ${CMAKE_INSTALL_DATADIR}/lammps/potentials)

configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)
install(
  FILES ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh
        ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh
  DESTINATION ${CMAKE_INSTALL_SYSCONFDIR}/profile.d
)

###############################################################################
# Testing
#
# Requires latest gcovr (for GCC 8.1 support):#
# pip install git+https://github.com/gcovr/gcovr.git
###############################################################################
if(ENABLE_COVERAGE)
    find_program(GCOVR_BINARY gcovr)
    find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY)

    if(GCOVR_FOUND)
        get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE)

        add_custom_target(
            gen_coverage_xml
            COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
            COMMENT "Generating XML Coverage Report..."
        )

        add_custom_target(
            gen_coverage_html
            COMMAND ${GCOVR_BINARY} -s  --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html
            WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
            COMMENT "Generating HTML Coverage Report..."
        )
    endif()
endif()

###############################################################################
# Print package summary
###############################################################################
foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
  if(PKG_${PKG})
    message(STATUS "Building package: ${PKG}")
  endif()
endforeach()

string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)
include(FeatureSummary)
feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND)
message(STATUS "<<< Build configuration >>>
   Build type       ${CMAKE_BUILD_TYPE}
   Install path     ${CMAKE_INSTALL_PREFIX}
   Compilers and Flags:
   C++ Compiler     ${CMAKE_CXX_COMPILER}
       Type         ${CMAKE_CXX_COMPILER_ID}
       Version      ${CMAKE_CXX_COMPILER_VERSION}
   C++ Flags        ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}
   Defines          ${CPPFLAGS}")
get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
list (FIND LANGUAGES "Fortran" _index)
if (${_index} GREATER -1)
  message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER} 
           Type     ${CMAKE_Fortran_COMPILER_ID}
           Version  ${CMAKE_Fortran_COMPILER_VERSION}
   Fortran Flags    ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
endif()
list (FIND LANGUAGES "C" _index)
if (${_index} GREATER -1)
  message(STATUS "C Compiler ${CMAKE_C_COMPILER} 
     Type     ${CMAKE_C_COMPILER_ID}
     Version  ${CMAKE_C_COMPILER_VERSION}
     C Flags  ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
endif()
if(CMAKE_EXE_LINKER_FLAGS)
  message(STATUS "Linker flags:
   Executable      ${CMAKE_EXE_LINKER_FLAGS}")
  endif()
if(BUILD_SHARED_LIBS)
  message(STATUS "Shared libraries  ${CMAKE_SHARED_LINKER_FLAGS}")
else()
  message(STATUS "Static libraries  ${CMAKE_STATIC_LINKER_FLAGS}")
endif()
message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")
if(BUILD_MPI)
  message(STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")
endif()
if(PKG_GPU)
  message(STATUS "GPU Api: ${GPU_API}")
  if(GPU_API STREQUAL "CUDA")
    message(STATUS "GPU Arch: ${GPU_ARCH}")
  elseif(GPU_API STREQUAL "OpenCL")
    message(STATUS "OCL Tune: ${OCL_TUNE}")
  endif()
  message(STATUS "GPU Precision: ${GPU_PREC}")
endif()
if(PKG_KOKKOS)
  message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
endif()
if(PKG_KSPACE)
  message(STATUS "Using ${FFT} as FFT")
endif()