Commit b5621b2c authored by julient31's avatar julient31
Browse files

Merge branch 'master' of github.com:alxvov/lammps into OSO 

Conflicts:
	src/SPIN/neb_spin.cpp
parents 74fa4f74 8fa4efa0

cmake/CMakeLists.txt

+47 −7
Original line number Diff line number Diff line
@@ -37,7 +37,7 @@ include(PreventInSourceBuilds) 


if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

  #release comes with -O3 by default

  set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)

  set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)

endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
@@ -303,6 +303,7 @@ include(Packages/USER-QUIP) 
include(Packages/USER-QMMM)

include(Packages/USER-VTK)

include(Packages/KIM)

include(Packages/LATTE)

include(Packages/MESSAGE)

include(Packages/MSCG)

include(Packages/COMPRESS)
@@ -496,10 +497,44 @@ if(BUILD_LIB) 
  if(LAMMPS_DEPS)

    add_dependencies(lammps ${LAMMPS_DEPS})

  endif()

  set(LAMMPS_CXX_HEADERS

    angle.h

    atom.h

    bond.h

    citeme.h

    comm.h

    compute.h

    dihedral.h

    domain.h

    error.h

    fix.h

    force.h

    group.h

    improper.h

    input.h

    kspace.h

    lammps.h

    lattice.h

    lmppython.h

    memory.h

    modify.h

    neighbor.h

    neigh_list.h

    output.h

    pair.h

    pointers.h

    region.h

    timer.h

    universe.h

    update.h

    variable.h)

  list(TRANSFORM LAMMPS_CXX_HEADERS PREPEND ${LAMMPS_SOURCE_DIR}/)



  set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX})

  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)

  install(FILES ${LAMMPS_CXX_HEADERS} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)

  configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY)

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

  configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY)
@@ -550,11 +585,11 @@ include(Documentation) 
###############################################################################

# Install potential and force field files in data directory

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

set(LAMMPS_INSTALL_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)

install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_POTENTIALS_DIR})



set(LAMMPS_INSTALL_FRC_FILES_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/frc_files)

install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files/ DESTINATION ${LAMMPS_INSTALL_FRC_FILES_DIR})

set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps)

install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR})

if(BUILD_TOOLS)

  install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR})

endif()



configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)

configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)
@@ -672,5 +707,10 @@ if(PKG_KOKKOS) 
  message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")

endif()

if(PKG_KSPACE)

  message(STATUS "Using ${FFT} as FFT")

  message(STATUS "Using ${FFT} as primary FFT library")

  if(FFT_SINGLE)

    message(STATUS "Using single precision FFTs")

  else()

    message(STATUS "Using double precision FFTs")

  endif()

endif()

cmake/Modules/Packages/KIM.cmake

+5 −2
Original line number Diff line number Diff line
@@ -9,6 +9,9 @@ if(PKG_KIM) 
  if(KIM-API_FOUND)

    set(DOWNLOAD_KIM_DEFAULT OFF)

  else()

    if (NOT DOWNLOAD_KIM)

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

    endif()

    set(DOWNLOAD_KIM_DEFAULT ON)

  endif()

  option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
@@ -21,8 +24,8 @@ if(PKG_KIM) 
    enable_language(Fortran)

    include(ExternalProject)

    ExternalProject_Add(kim_build

      URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz

      URL_MD5 537d9c0abd30f85b875ebb584f9143fa

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

      URL_MD5 6ac52e14ef52967fc7858220b208cba5

      BINARY_DIR build

      CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}

                 -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

cmake/Modules/Packages/KSPACE.cmake

+16 −12
Original line number Diff line number Diff line 
if(PKG_KSPACE)

  option(FFT_SINGLE "Use single precision FFT instead of double" OFF)

  option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF)

  set(FFTW "FFTW3")

  if(FFT_SINGLE)

    set(FFTW "FFTW3F")
@@ -7,26 +7,30 @@ if(PKG_KSPACE) 
  endif()

  find_package(${FFTW} QUIET)

  if(${FFTW}_FOUND)

    set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")

    set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package")

  else()

    set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")

  endif()

  set(FFT_VALUES KISS ${FFTW} MKL)

  set(FFT_VALUES KISS FFTW3 MKL)

  set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})

  validate_option(FFT FFT_VALUES)

  string(TOUPPER ${FFT} FFT)

  if(NOT FFT STREQUAL "KISS")

    find_package(${FFT} REQUIRED)

    if(NOT FFT STREQUAL "FFTW3F")

      add_definitions(-DFFT_FFTW)

    else()

      add_definitions(-DFFT_${FFT})

    endif()

    include_directories(${${FFT}_INCLUDE_DIRS})

    list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})



  if(FFT STREQUAL "FFTW3")

    find_package(${FFTW} REQUIRED)

    add_definitions(-DFFT_FFTW3)

    include_directories(${${FFTW}_INCLUDE_DIRS})

    list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES})

  elseif(FFT STREQUAL "MKL")

    find_package(MKL REQUIRED)

    add_definitions(-DFFT_MKL)

    include_directories(${MKL_INCLUDE_DIRS})

    list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})

  else()

    # last option is KISSFFT

    add_definitions(-DFFT_KISS)

  endif()



  set(FFT_PACK "array" CACHE STRING "Optimization for FFT")

  set(FFT_PACK_VALUES array pointer memcpy)

  set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})

cmake/etc/profile.d/lammps.csh.in

+2 −2
Original line number Diff line number Diff line 
# set environment for LAMMPS and msi2lmp executables

# to find potential and force field files

if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_POTENTIALS_DIR@

if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_FRC_FILES_DIR@
 
if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_INSTALL_DATADIR@/potentials

if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_INSTALL_DATADIR@/frc_files

cmake/etc/profile.d/lammps.sh.in

+2 −2
Original line number Diff line number Diff line 
# set environment for LAMMPS and msi2lmp executables

# to find potential and force field files

LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_POTENTIALS_DIR@}

MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_FRC_FILES_DIR@}

LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_INSTALL_DATADIR@/potentials}

MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_INSTALL_DATADIR@/frc_files}

export LAMMPS_POTENTIALS MSI2LMP_LIBRARY

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