Merge branch 'master' into hybrid-svector-fix

# 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()

  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)

if(PKG_KIM)

  set(KIM-API_MIN_VERSION 2.1)

  find_package(CURL)

  if(CURL_FOUND)

    include_directories(${CURL_INCLUDE_DIRS})

  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()

    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})

Ng = 1 and Ns is not set.

Depending on which flavor of MPI you are running, LAMMPS will look for

one of these 3 environment variables

one of these 4 environment variables

SLURM_LOCALID (various MPI variants compiled with SLURM support)

MPT_LRANK (HPE MPI)

MV2_COMM_WORLD_LOCAL_RANK (Mvapich)

OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) :pre

processors and stored as properties of ghost atoms.

NOTE: These options apply to the currently defined comm style.  When

you specify a "comm_style"_comm_style.html command, all communication

settings are restored to their default values, including those

you specify a "comm_style"_comm_style.html or

"read_restart"_read_restart.html command, all communication settings

are restored to their default or stored values, including those

previously reset by a comm_modify command.  Thus if your input script

specifies a comm_style command, you should use the comm_modify command

after it.

specifies a comm_style or read_restart command, you should use the

comm_modify command after it.

The {mode} keyword determines whether a single or multiple cutoff

distances are used to determine which atoms to communicate.

ID, group-ID are documented in "compute"_compute.html command :ulb,l

bond/local = style name of this compute command :l

one or more values may be appended :l

value = {dist} or {engpot} or {force} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l

value = {dist} or {engpot} or {force} or {fx} or {fy} or {fz} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l

  {dist} = bond distance

  {engpot} = bond potential energy

  {force} = bond force :pre

  {fx},{fy},{fz} = components of bond force

  {engvib} = bond kinetic energy of vibration

  {engrot} = bond kinetic energy of rotation

  {engtrans} = bond kinetic energy of translation

compute 1 all bond/local engpot

compute 1 all bond/local dist engpot force :pre

compute 1 all bond/local dist fx fy fz :pre

compute 1 all angle/local dist v_distsq set dist d :pre

[Description:]

The value {force} is the magnitude of the force acting between the

pair of atoms in the bond.

The values {fx}, {fy}, and {fz} are the xyz components of

{force} between the pair of atoms in the bond.

The remaining properties are all computed for motion of the two atoms

relative to the center of mass (COM) velocity of the 2 atoms in the

bond.