lammps/cmake/CMakeLists.txt

cmake_minimum_required(VERSION 3.1)

project(lammps)
set(SOVERSION 0)
set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src)
set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib)
set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib)

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

if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_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_C_FLAGS)

enable_language(CXX)

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

include(CheckCCompilerFlag)

########################################################################
# User input options                                                   #
########################################################################
option(BUILD_SHARED_LIBS "Build shared libs" OFF)
option(INSTALL_LIB "Install lammps library and header" ON)
include(GNUInstallDirs)

set(LAMMPS_LINK_LIBS)
option(ENABLE_MPI "Build MPI version" OFF)
if(ENABLE_MPI)
  find_package(MPI REQUIRED)
  include_directories(${MPI_C_INCLUDE_PATH})
  list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
endif()

option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)

option(ENABLE_ALL "Build all packages" OFF)
set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
  KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ
  REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC)
foreach(PKG ${PACKAGES})
  option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
endforeach()

set(ACCEL_PACKAGES USER_OMP KOKKOS)
foreach(PKG ${ACCEL_PACKAGES})
  option(ENABLE_${PKG} "Build ${PKG} Package" OFF)
endforeach()

macro(pkg_depends PKG1 PKG2)
  if(ENABLE_${PKG1} AND NOT ENABLE_${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)

if(ENABLE_KSPACE)
  find_package(FFTW3)
  if(FFTW3_FOUND)
    add_definitions(-DFFT_FFTW3)
    include_directories(${FFTW3_INCLUDE_DIRS})
    list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES})
  endif()
endif()

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

  # TODO there probably is a better way
  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)
endif()

if(ENABLE_MSCG OR ENABLE_USER-ATC)
  find_package(LAPACK REQUIRED)
  list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES})
endif()

if(ENABLE_PYTHON)
  find_package(PythonLibs REQUIRED)
  add_definitions(-DLMP_PYTHON)
  include_directories(${PYTHON_INCLUDE_DIR})
  list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
endif()

find_package(JPEG)
if(JPEG_FOUND)
  add_definitions(-DLAMMPS_JPEG)
  include_directories(${JPEG_INCLUDE_DIR})
  list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES})
endif()

find_package(PNG)
find_package(ZLIB)
if(PNG_FOUND AND ZLIB_FOUND)
  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 gzip)
if(GZIP)
  add_definitions(-DLAMMPS_GZIP)
endif()

if(ENABLE_VORONOI)
  find_package(VORO REQUIRED) #some distros
  include_directories(${VORO_INCLUDE_DIRS})
  list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
  #TODO download and build voro++
endif()

########################################################################
# Basic system tests (standard libraries, headers, functions, types)   #
########################################################################
include(CheckIncludeFile)
foreach(HEADER math.h)
  check_include_file(${HEADER} FOUND_${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)
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})

######################################
# Include the following subdirectory # 
######################################

#Do NOT go into src to not conflict with old Makefile build system
#add_subdirectory(src)

file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp)
file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})

if(NOT ENABLE_MPI)
  file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
  list(APPEND LIB_SOURCES ${MPI_SOURCES})
  include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
endif()

include(StyleHeaderUtils)
RegisterStyles(${LAMMPS_SOURCE_DIR})

# packages which include entire content when enabled

foreach(PKG ${PACKAGES})
  if(ENABLE_${PKG})
    set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})

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

    file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
    list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
    include_directories(${${PKG}_SOURCES_DIR})
  endif()
endforeach()

if(ENABLE_REAX OR ENABLE_MEAM)
  enable_language(Fortran)
endif()


if(ENABLE_KOKKOS OR ENABLE_MSCG)
  # starting with CMake 3.1 this is all you have to do to enforce C++11
  set(CMAKE_CXX_STANDARD 11) # C++11...
  set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
  set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
endif()

if(ENABLE_USER_OMP OR ENABLE_KOKKOS)
  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()

foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC)
  if(ENABLE_${SIMPLE_LIB})
    string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}")
    string(TOLOWER "${SIMPLE_LIB}" INC_DIR)
    file(GLOB ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F
      ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp)
    list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES})
    include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR})
  endif()
endforeach()

if(ENABLE_MSCG)
  find_package(GSL REQUIRED)
  set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg)
  set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip)
  set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src)
  if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR})
    if(NOT EXISTS ${MSCG_TARBALL})
      message(STATUS "Downloading ${MSCG_TARBALL}")
      file(DOWNLOAD
        https://github.com/uchicago-voth/MSCG-release/archive/master.zip
        ${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master
    endif()
    message(STATUS "Unpacking ${MSCG_TARBALL}")
    execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL}
      WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
  endif()
  file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
  list(APPEND LIB_SOURCES ${MSCG_SOURCES})
  foreach(MSCG_SOURCE ${MSCG_SOURCES})
    set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS
      DIMENSION=3 _exclude_gromacs=1)
  endforeach()
  include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS})
  list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
endif()

######################################################################
# packages which selectively include variants based on enabled styles
# e.g. accelerator packages
######################################################################

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

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

    get_property(USER_OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)

    list(APPEND LIB_SOURCES ${USER_OMP_SOURCES})
    include_directories(${USER_OMP_SOURCES_DIR})
endif()

if(ENABLE_KOKKOS)
    set(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}/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)

    get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)

    list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
    include_directories(${KOKKOS_PKG_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})


add_library(lammps ${LIB_SOURCES})
target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})

if(INSTALL_LIB)
  install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
  install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
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)

install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})

foreach(PKG ${PACKAGES} ${ACCEL_PACKAGES})
  if(ENABLE_${PKG})
    message(STATUS "Building package: ${PKG}")
  endif()
endforeach()