Unverified Commit 84f89134 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'master' into atc-doc-to-rst 

# Conflicts:
#	doc/src/Errors_messages.rst
parents b44d3afa 6c4a5a95

cmake/CMakeLists.txt

+28 −28
Original line number Diff line number Diff line
@@ -51,42 +51,35 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR}) 
include(CheckCCompilerFlag)

include(CheckIncludeFileCXX)



# set required compiler flags and compiler/CPU arch specific optimizations

if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")

  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")

  if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)

    set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")

  else()

    set(CMAKE_TUNE_DEFAULT "-xHost")

  endif()

endif()



if(${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")

  if(NOT ("${CMAKE_BUILD_TYPE}" STREQUAL "Debug"))

    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -ffast-math -ftree-vectorize -fexpensive-optimizations")

  set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native")

endif()



if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")

  set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native")

endif()



# we require C++11

set(CMAKE_CXX_STANDARD 11)

set(CMAKE_CXX_STANDARD_REQUIRED ON)



# GNU compiler features

# GNU compiler specific features for testing

if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")

  option(ENABLE_COVERAGE "Enable code coverage" OFF)

  option(ENABLE_COVERAGE "Enable collecting code coverage data" 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()



########################################################################
@@ -255,8 +248,9 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) 
  find_package(LAPACK)

  find_package(BLAS)

  if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)

    if(CMAKE_GENERATOR STREQUAL "Ninja")

      status(FATAL_ERROR "Cannot build internal linear algebra library with Ninja build tool due to lack for Fortran support")

    include(CheckGeneratorSupport)

    if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN)

      status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support")

    endif()

    enable_language(Fortran)

    file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
@@ -346,6 +340,11 @@ if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") 
  list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)

endif()



set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")

set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_TUNE_FLAGS}")

if(CMAKE_Fortran_FLAGS)

  set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${CMAKE_TUNE_FLAGS}")

endif()

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

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

########################################################################
@@ -587,14 +586,14 @@ if(BUILD_TOOLS) 
  add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp)

  install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR})



  # ninja-build currently does not support fortran. thus we skip building this tool

  if(CMAKE_GENERATOR STREQUAL "Ninja")

    message(STATUS "Skipping building 'chain.x' with Ninja build tool due to lack of Fortran support")

  else()

  include(CheckGeneratorSupport)

  if(CMAKE_GENERATOR_SUPPORT_FORTRAN)

    enable_language(Fortran)

    add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f)

    target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})

    install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR})

  else()

    message(WARNING "CMake build doesn't support fortran, skipping building 'chain.x'")

  endif()



  enable_language(C)
@@ -686,6 +685,7 @@ feature_summary(DESCRIPTION "The following tools and libraries have been found a 
message(STATUS "<<< Build configuration >>>

   Build type       ${CMAKE_BUILD_TYPE}

   Install path     ${CMAKE_INSTALL_PREFIX}

   Generator        ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}

   Compilers and Flags:

   C++ Compiler     ${CMAKE_CXX_COMPILER}

       Type         ${CMAKE_CXX_COMPILER_ID}
@@ -718,7 +718,7 @@ else() 
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}")

  message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and these libraries: ${MPI_CXX_LIBRARIES};${MPI_Fortran_LIBRARIES}")

endif()

if(PKG_GPU)

  message(STATUS "GPU API: ${GPU_API}")

cmake/Modules/CheckGeneratorSupport.cmake

0 → 100644
+21 −0
Original line number Diff line number Diff line 
# ninja-build<1.10 does not support fortran.

if(CMAKE_GENERATOR STREQUAL "Ninja")

  set(CMAKE_GENERATOR_SUPPORT_FORTRAN FALSE)

  execute_process(COMMAND "${CMAKE_MAKE_PROGRAM}" --version

    OUTPUT_VARIABLE NINJA_VERSION

    OUTPUT_STRIP_TRAILING_WHITESPACE

    RESULT_VARIABLE _Ninja_version_result

  )

  if(_Ninja_version_result)

    message(WARNING "Unable to determine ninja version: ${_Ninja_version_result}, assuming fortran isn't supported")

  elseif(NINJA_VERSION VERSION_LESS "1.10")

    message(WARNING "Ninja build tool too old, to compile Fortran code, please install ninja-1.10 or newer")

  else()

    set(CMAKE_GENERATOR_SUPPORT_FORTRAN TRUE)

  endif()

else()

  set(CMAKE_GENERATOR_SUPPORT_FORTRAN TRUE)

  if(NOT CMAKE_GENERATOR STREQUAL "Unix Makefiles")

    message(WARNING "Assuming fortran is supported for ${CMAKE_GENERATOR}")

  endif()

endif()

cmake/Modules/Packages/KIM.cmake

+5 −9
Original line number Diff line number Diff line
@@ -34,26 +34,22 @@ if(PKG_KIM) 
  endif()

  option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})

  if(DOWNLOAD_KIM)

    if(CMAKE_GENERATOR STREQUAL "Ninja")

      message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool")

    endif()

    message(STATUS "KIM-API download requested - we will build our own")

    include(CheckLanguage)

    include(ExternalProject)

    enable_language(C)

    check_language(Fortran)

    if(NOT CMAKE_Fortran_COMPILER)

      message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler")

    endif()

    enable_language(Fortran)

    ExternalProject_Add(kim_build

      URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz

      URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8

      BINARY_DIR build

      CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}

      CMAKE_ARGS ${CMAKE_REQUEST_PIC}

                 -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}

                 -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

                 -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}

                 -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>

                 -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}

                 -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}

      BUILD_BYPRODUCTS <INSTALL_DIR>/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX} 

      )

    ExternalProject_get_property(kim_build INSTALL_DIR)

    set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)

cmake/Modules/Packages/LATTE.cmake

+2 −3
Original line number Diff line number Diff line
@@ -8,9 +8,6 @@ if(PKG_LATTE) 
  endif()

  option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})

  if(DOWNLOAD_LATTE)

    if(CMAKE_GENERATOR STREQUAL "Ninja")

      message(FATAL_ERROR "Cannot build downloaded LATTE library with Ninja build tool")

    endif()

    message(STATUS "LATTE download requested - we will build our own")

    include(ExternalProject)

    ExternalProject_Add(latte_build
@@ -21,6 +18,8 @@ if(PKG_LATTE) 
      -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}

      -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}

      -DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}

      -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}

      BUILD_BYPRODUCTS <INSTALL_DIR>/${CMAKE_INSTALL_LIBDIR}/liblatte.a

    )

    ExternalProject_get_property(latte_build INSTALL_DIR)

    set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)

cmake/Modules/Packages/MSCG.cmake

+10 −5
Original line number Diff line number Diff line
@@ -8,9 +8,6 @@ if(PKG_MSCG) 
  endif()

  option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})

  if(DOWNLOAD_MSCG)

    if(CMAKE_GENERATOR STREQUAL "Ninja")

      message(FATAL_ERROR "Cannot build downloaded MSCG library with Ninja build tool")

    endif()

    include(ExternalProject)

    if(NOT LAPACK_FOUND)

      set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
@@ -19,8 +16,16 @@ if(PKG_MSCG) 
      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> ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}

      BUILD_COMMAND make mscg INSTALL_COMMAND ""

      CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}

                 -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}

                 -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

                 -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}

                 -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>

                 -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}

                 -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}

      BUILD_COMMAND ${CMAKE_COMMAND} --build . --target mscg

      INSTALL_COMMAND ""

      BUILD_BYPRODUCTS <BINARY_DIR>/libmscg.a

      )

    ExternalProject_get_property(mscg_build BINARY_DIR)

    set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a)

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