mirror of https://github.com/lammps/lammps.git
add OpenKIM support
This commit is contained in:
Christoph Junghans
parent
2978cce8db
commit
b6385d6ce2
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@ -42,7 +42,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
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option(ENABLE_ALL "Build all packages" OFF)
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set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
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KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ
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KIM KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ
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REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD USER-CGDNA
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USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
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USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
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@ -256,6 +256,12 @@ if(ENABLE_USER-VTK)
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list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
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endif()
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if(ENABLE_KIM)
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find_package(KIM REQUIRED)
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list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES})
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include_directories(${KIM_INCLUDE_DIRS})
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endif()
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if(ENABLE_MSCG)
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find_package(GSL REQUIRED)
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set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg)
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@ -0,0 +1,22 @@
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# - Find kim
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# Find the native KIM headers and libraries.
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#
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# KIM_INCLUDE_DIRS - where to find kim.h, etc.
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# KIM_LIBRARIES - List of libraries when using kim.
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# KIM_FOUND - True if kim found.
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#
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find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1)
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find_library(KIM_LIBRARY NAMES kim-api-v1)
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set(KIM_LIBRARIES ${KIM_LIBRARY})
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set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR})
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include(FindPackageHandleStandardArgs)
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# handle the QUIETLY and REQUIRED arguments and set KIM_FOUND to TRUE
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# if all listed variables are TRUE
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find_package_handle_standard_args(KIM DEFAULT_MSG KIM_LIBRARY KIM_INCLUDE_DIR)
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mark_as_advanced(KIM_INCLUDE_DIR KIM_LIBRARY )
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@ -0,0 +1,118 @@
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# - Find NetCDF
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# Find the native NetCDF includes and library
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#
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# NETCDF_INCLUDE_DIR - user modifiable choice of where netcdf headers are
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# NETCDF_LIBRARY - user modifiable choice of where netcdf libraries are
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#
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# Your package can require certain interfaces to be FOUND by setting these
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#
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# NETCDF_CXX - require the C++ interface and link the C++ library
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# NETCDF_F77 - require the F77 interface and link the fortran library
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# NETCDF_F90 - require the F90 interface and link the fortran library
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#
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# Or equivalently by calling FindNetCDF with a COMPONENTS argument containing one or
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# more of "CXX;F77;F90".
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#
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# When interfaces are requested the user has access to interface specific hints:
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#
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# NETCDF_${LANG}_INCLUDE_DIR - where to search for interface header files
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# NETCDF_${LANG}_LIBRARY - where to search for interface libraries
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#
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# This module returns these variables for the rest of the project to use.
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#
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# NETCDF_FOUND - True if NetCDF found including required interfaces (see below)
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# NETCDF_LIBRARIES - All netcdf related libraries.
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# NETCDF_INCLUDE_DIRS - All directories to include.
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# NETCDF_HAS_INTERFACES - Whether requested interfaces were found or not.
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# NETCDF_${LANG}_INCLUDE_DIRS/NETCDF_${LANG}_LIBRARIES - C/C++/F70/F90 only interface
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#
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# Normal usage would be:
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# set (NETCDF_F90 "YES")
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# find_package (NetCDF REQUIRED)
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# target_link_libraries (uses_everthing ${NETCDF_LIBRARIES})
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# target_link_libraries (only_uses_f90 ${NETCDF_F90_LIBRARIES})
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#search starting from user editable cache var
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if (NETCDF_INCLUDE_DIR AND NETCDF_LIBRARY)
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# Already in cache, be silent
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set (NETCDF_FIND_QUIETLY TRUE)
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endif ()
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set(USE_DEFAULT_PATHS "NO_DEFAULT_PATH")
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if(NETCDF_USE_DEFAULT_PATHS)
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set(USE_DEFAULT_PATHS "")
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endif()
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find_path (NETCDF_INCLUDE_DIR netcdf.h
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HINTS "${NETCDF_DIR}/include")
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mark_as_advanced (NETCDF_INCLUDE_DIR)
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set (NETCDF_C_INCLUDE_DIRS ${NETCDF_INCLUDE_DIR})
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find_library (NETCDF_LIBRARY NAMES netcdf
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HINTS "${NETCDF_DIR}/lib")
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mark_as_advanced (NETCDF_LIBRARY)
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set (NETCDF_C_LIBRARIES ${NETCDF_LIBRARY})
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#start finding requested language components
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set (NetCDF_libs "")
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set (NetCDF_includes "${NETCDF_INCLUDE_DIR}")
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get_filename_component (NetCDF_lib_dirs "${NETCDF_LIBRARY}" PATH)
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set (NETCDF_HAS_INTERFACES "YES") # will be set to NO if we're missing any interfaces
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macro (NetCDF_check_interface lang header libs)
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if (NETCDF_${lang})
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#search starting from user modifiable cache var
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find_path (NETCDF_${lang}_INCLUDE_DIR NAMES ${header}
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HINTS "${NETCDF_INCLUDE_DIR}"
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HINTS "${NETCDF_${lang}_ROOT}/include"
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${USE_DEFAULT_PATHS})
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find_library (NETCDF_${lang}_LIBRARY NAMES ${libs}
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HINTS "${NetCDF_lib_dirs}"
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HINTS "${NETCDF_${lang}_ROOT}/lib"
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${USE_DEFAULT_PATHS})
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mark_as_advanced (NETCDF_${lang}_INCLUDE_DIR NETCDF_${lang}_LIBRARY)
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#export to internal varS that rest of project can use directly
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set (NETCDF_${lang}_LIBRARIES ${NETCDF_${lang}_LIBRARY})
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set (NETCDF_${lang}_INCLUDE_DIRS ${NETCDF_${lang}_INCLUDE_DIR})
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if (NETCDF_${lang}_INCLUDE_DIR AND NETCDF_${lang}_LIBRARY)
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list (APPEND NetCDF_libs ${NETCDF_${lang}_LIBRARY})
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list (APPEND NetCDF_includes ${NETCDF_${lang}_INCLUDE_DIR})
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else ()
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set (NETCDF_HAS_INTERFACES "NO")
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message (STATUS "Failed to find NetCDF interface for ${lang}")
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endif ()
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endif ()
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endmacro ()
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list (FIND NetCDF_FIND_COMPONENTS "CXX" _nextcomp)
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if (_nextcomp GREATER -1)
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set (NETCDF_CXX 1)
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endif ()
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list (FIND NetCDF_FIND_COMPONENTS "F77" _nextcomp)
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if (_nextcomp GREATER -1)
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set (NETCDF_F77 1)
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endif ()
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list (FIND NetCDF_FIND_COMPONENTS "F90" _nextcomp)
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if (_nextcomp GREATER -1)
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set (NETCDF_F90 1)
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endif ()
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NetCDF_check_interface (CXX netcdfcpp.h netcdf_c++)
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NetCDF_check_interface (F77 netcdf.inc netcdff)
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NetCDF_check_interface (F90 netcdf.mod netcdff)
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#export accumulated results to internal varS that rest of project can depend on
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list (APPEND NetCDF_libs "${NETCDF_C_LIBRARIES}")
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set (NETCDF_LIBRARIES ${NetCDF_libs})
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set (NETCDF_INCLUDE_DIRS ${NetCDF_includes})
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# handle the QUIETLY and REQUIRED arguments and set NETCDF_FOUND to TRUE if
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# all listed variables are TRUE
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include (FindPackageHandleStandardArgs)
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find_package_handle_standard_args (NetCDF
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DEFAULT_MSG NETCDF_LIBRARIES NETCDF_INCLUDE_DIRS NETCDF_HAS_INTERFACES)
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