Commit 00ee32b5 authored by charlie sievers's avatar charlie sievers
Browse files

Merge remote-tracking branch 'upstream/master'

parents f0f90999 cfd72aac

cmake/CMakeLists.txt

+1 −0
Original line number Diff line number Diff line
@@ -589,6 +589,7 @@ if(BUILD_TOOLS) 
    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})

  endif()



  enable_language(C)

cmake/Modules/FindKIM-API.cmake

+27 −1
Original line number Diff line number Diff line
@@ -37,6 +37,26 @@ 
# KIM-API-CMAKE_Fortran_COMPILER

#



function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr)

  if(NOT EXISTS ${_version_hdr})

    message(FATAL_ERROR "Header file ${_version_hdr} not found (check value of KIM-API_INCLUDE_DIR)")

  endif()

  foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH)  

    file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+")

    if(_contents)

      string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9]+).*" "\\1" _${_var} "${_contents}")

      if(${_${_var}} STREQUAL "")

        message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!")

      elseif(NOT ${_${_var}} MATCHES "^[0-9]+$")

        message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!")

      endif()

    else()

      message(FATAL_ERROR "No ${_var} line found in include file ${_version_hdr}")

    endif()

  endforeach()

  set(${_OUT_ver} ${_KIM_VERSION_MAJOR}.${_KIM_VERSION_MINOR}.${_KIM_VERSION_PATCH} PARENT_SCOPE)

endfunction()



if(KIM-API_FIND_QUIETLY)

  set(REQ_OR_QUI "QUIET")

else()
@@ -54,6 +74,12 @@ if(KIM-API_FOUND) 
  pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)

endif()



if(KIM-API_INCLUDEDIR)

  _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h)

else()

  set(KIM-API_VERSION 0)

endif()



# handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE

# if all listed variables are TRUE

find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES)
 
find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES VERSION_VAR KIM-API_VERSION)

cmake/Modules/Packages/KIM.cmake

+14 −6
Original line number Diff line number Diff line 
if(PKG_KIM)

  set(KIM-API_MIN_VERSION 2.1)

  find_package(CURL)

  if(CURL_FOUND)

    include_directories(${CURL_INCLUDE_DIRS})
@@ -7,10 +8,17 @@ if(PKG_KIM) 
  endif()

  find_package(KIM-API QUIET)

  if(KIM-API_FOUND)

    if (KIM-API_VERSION VERSION_LESS ${KIM-API_MIN_VERSION})

      if ("${DOWNLOAD_KIM}" STREQUAL "")

        message(WARNING "Unsuitable KIM-API version \"${KIM-API_VERSION}\" found, but required is at least \"${KIM-API_MIN_VERSION}\".  Default behavior set to download and build our own.")

      endif()

      set(DOWNLOAD_KIM_DEFAULT ON)

    else()

      set(DOWNLOAD_KIM_DEFAULT OFF)

    endif()

  else()

    if (NOT DOWNLOAD_KIM)

      message(WARNING "KIM-API package not found.  We will download and build our own")

    if ("${DOWNLOAD_KIM}" STREQUAL "")

      message(WARNING "KIM-API package not found.  Default behavior set to download and build our own")

    endif()

    set(DOWNLOAD_KIM_DEFAULT ON)

  endif()
@@ -28,8 +36,8 @@ if(PKG_KIM) 
      message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler")

    endif()

    ExternalProject_Add(kim_build

      URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz

      URL_MD5 6ac52e14ef52967fc7858220b208cba5

      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}

                 -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
@@ -42,7 +50,7 @@ if(PKG_KIM) 
    set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})

    list(APPEND LAMMPS_DEPS kim_build)

  else()

    find_package(KIM-API REQUIRED)

    find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED)

  endif()

  list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")

  include_directories(${KIM-API_INCLUDE_DIRS})

cmake/Modules/Packages/KOKKOS.cmake

+2 −0
Original line number Diff line number Diff line
@@ -23,6 +23,7 @@ if(PKG_KOKKOS) 
                         ${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}/npair_halffull_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp

                         ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
@@ -38,6 +39,7 @@ if(PKG_KOKKOS) 
  # register kokkos-only styles

  RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)

  RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)

  RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h)



  if(PKG_USER-DPD)

    get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)

doc/src/Commands_fix.txt

+1 −0
Original line number Diff line number Diff line
@@ -232,6 +232,7 @@ OPT. 
"wall/lj1043"_fix_wall.html,

"wall/lj126"_fix_wall.html,

"wall/lj93 (k)"_fix_wall.html,

"wall/morse"_fix_wall.html,

"wall/piston"_fix_wall_piston.html,

"wall/reflect (k)"_fix_wall_reflect.html,

"wall/region"_fix_wall_region.html,

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