Commit 01bcb79b authored by Christoph Junghans's avatar Christoph Junghans
Browse files

cmake: clean up and updated comments

parent babba187

cmake/CMakeLists.txt

+104 −99
Original line number Diff line number Diff line 
########################################

# CMake build system

# This file is part of LAMMPS

# Created by Christoph Junghans and Richard Berger

cmake_minimum_required(VERSION 3.1)



project(lammps)
@@ -6,6 +10,7 @@ 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)



#To not conflict with old 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})
@@ -32,7 +37,6 @@ enable_language(CXX) 
# compiler tests

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

#####################################################################



include(CheckCCompilerFlag)



########################################################################
@@ -98,6 +102,9 @@ pkg_depends(USER-LB MPI) 
pkg_depends(USER-MISC MANYBODY)

pkg_depends(USER-PHONON KSPACE)



######################################################

# packages with special compiler needs or external libs

######################################################

if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM)

  enable_language(Fortran)

endif()
@@ -139,21 +146,6 @@ if(ENABLE_MISC) 
  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 OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)

  find_package(LAPACK)

  if(LAPACK_FOUND)
@@ -209,7 +201,6 @@ 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()



if(ENABLE_USER-MOLFILE)
@@ -239,6 +230,56 @@ if(ENABLE_USER-QMMM) 
  list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})

endif()



if(ENABLE_USER-AWPMD)

  include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact

    ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)

endif()



if(ENABLE_USER-H5MD)

  find_package(HDF5 REQUIRED)

  list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES})

  include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)

endif()



if(ENABLE_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(ENABLE_KIM)

  find_package(KIM REQUIRED)

  list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES})

  include_directories(${KIM_INCLUDE_DIRS})

endif()



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()



########################################################################

# Basic system tests (standard libraries, headers, functions, types)   #

########################################################################
@@ -262,17 +303,14 @@ endforeach(FUNC) 
list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES})



######################################

# Include the following subdirectory # 

# Generate Basic Style files 

######################################



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

#add_subdirectory(src)



include(StyleHeaderUtils)

RegisterStyles(${LAMMPS_SOURCE_DIR})



# packages which include entire content when enabled



##############################################

# add sources of enabled packages

############################################

foreach(PKG ${PACKAGES} ${USER-PACKAGES})

  if(ENABLE_${PKG})

    set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
@@ -286,6 +324,9 @@ foreach(PKG ${PACKAGES} ${USER-PACKAGES}) 
  endif()

endforeach()



##############################################

# add lib sources of (simple) enabled packages

############################################

foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD

  USER-MOLFILE USER-QMMM)

  if(ENABLE_${SIMPLE_LIB})
@@ -298,61 +339,10 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD 
  endif()

endforeach()



if(ENABLE_USER-AWPMD)

  include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact

    ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)

endif()



if(ENABLE_USER-H5MD)

  find_package(HDF5 REQUIRED)

  list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES})

  include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)

endif()



if(ENABLE_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(ENABLE_KIM)

  find_package(KIM REQUIRED)

  list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES})

  include_directories(${KIM_INCLUDE_DIRS})

endif()



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
@@ -371,6 +361,18 @@ if(ENABLE_USER-OMP) 
endif()



if(ENABLE_KOKKOS)

  set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)

  set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)

  add_definitions(-DLMP_KOKKOS)

  add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})



  set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src

                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src

                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src

                          ${LAMMPS_LIB_KOKKOS_BIN_DIR})

  include_directories(${Kokkos_INCLUDE_DIRS})

  list(APPEND LAMMPS_LINK_LIBS kokkos)



  set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)

  set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
@@ -487,11 +489,12 @@ GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) 
include_directories(${LAMMPS_SOURCE_DIR})

include_directories(${LAMMPS_STYLE_HEADERS_DIR})





###########################################

# Actually add executable and lib to build

############################################

add_library(lammps ${LIB_SOURCES})

target_link_libraries(lammps ${LAMMPS_LINK_LIBS})

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})
@@ -501,9 +504,11 @@ endif() 


add_executable(lmp ${LMP_SOURCES})

target_link_libraries(lmp lammps)



install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})



##################################

# Print package summary

##################################

foreach(PKG ${PACKAGES} ${USER-PACKAGES} ${ACCEL_PACKAGES})

  if(ENABLE_${PKG})

    message(STATUS "Building package: ${PKG}")

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