Commit ee0e9f94 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'cmake_misc' of https://github.com/junghans/lammps into collected-cmake-changes

parents 9f1aabea 7a783870

README

+1 −0
Original line number Diff line number Diff line
@@ -25,6 +25,7 @@ The LAMMPS distribution includes the following files and directories: 
README			   this file

LICENSE			   the GNU General Public License (GPL)

bench			   benchmark problems

cmake			   cmake buildsystem

couple			   code coupling examples using LAMMPS as a library

doc			   documentation

examples		   simple test problems

cmake/CMakeLists.txt

+79 −45
Original line number Diff line number Diff line
@@ -60,10 +60,32 @@ endif() 
########################################################################

# User input options                                                   #

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

option(BUILD_SHARED_LIBS "Build shared libs" OFF)

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)
@@ -105,12 +127,6 @@ if(LAMMPS_EXCEPTIONS) 
  set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")

endif()



set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary and liblammps (WON'T enable any features automatically")

mark_as_advanced(LAMMPS_MACHINE)

if(LAMMPS_MACHINE)

  set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")

endif()



option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)



option(ENABLE_TESTING "Enable testing" OFF)
@@ -118,21 +134,15 @@ if(ENABLE_TESTING) 
  enable_testing()

endif(ENABLE_TESTING)



option(ENABLE_ALL "Build all default packages" OFF)

set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR

  KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ

  REAX REPLICA RIGID SHOCK SNAP SPIN SRD)

set(OTHER_PACKAGES 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

  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)

foreach(PKG ${DEFAULT_PACKAGES})

  option(PKG_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})

endforeach()

foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})

foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})

  option(PKG_${PKG} "Build ${PKG} Package" OFF)

endforeach()
@@ -216,7 +226,7 @@ if(PKG_PYTHON) 
  add_definitions(-DLMP_PYTHON)

  include_directories(${PYTHON_INCLUDE_DIR})

  list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})

  if(BUILD_SHARED_LIBS)

  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}'))"
@@ -448,6 +458,9 @@ 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})
@@ -465,7 +478,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) 
##############################################

# add sources of enabled packages

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

foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES})

foreach(PKG ${DEFAULT_PACKAGES})

  set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})



  file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
@@ -628,6 +641,10 @@ if(PKG_USER-INTEL) 
        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)
@@ -692,8 +709,7 @@ if(PKG_GPU) 
      endif()

      option(CUDPP_OPT "Enable CUDPP_OPT" ON)



      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture")

      set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60)

      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)
@@ -820,33 +836,47 @@ execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HE 
###########################################

# Actually add executable and lib to build

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

add_library(lammps ${LIB_SOURCES})

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${LAMMPS_MACHINE})

  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 ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)

  install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)

    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
@@ -880,7 +910,7 @@ endif() 
###############################################################################

# Print package summary

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

foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES})

foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})

  if(PKG_${PKG})

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

  endif()
@@ -889,7 +919,7 @@ endforeach() 
string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)

get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)

include(FeatureSummary)

feature_summary(INCLUDE_QUIET_PACKAGES WHAT ALL)

feature_summary(DEFAULT_DESCRIPTION WHAT PACKAGES_FOUND)

message(STATUS "<<< Build configuration >>>

   Build type       ${CMAKE_BUILD_TYPE}

   Install path     ${CMAKE_INSTALL_PREFIX}
@@ -927,13 +957,17 @@ 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(ENABLED_GPU)

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")

cmake/pkgconfig/liblammps.pc.in

+1 −1
Original line number Diff line number Diff line
@@ -13,6 +13,6 @@ Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library 
URL: http://lammps.sandia.gov

Version:

Requires:

Libs: -L${libdir} -llammps@LAMMPS_MACHINE@

Libs: -L${libdir} -llammps@LIB_SUFFIX@@

Libs.private: -lm

Cflags: -I${includedir} @LAMMPS_API_DEFINES@

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