forked from lijiext/lammps
Merge pull request #573 from junghans/cmake
Add secondary, cmake based build system
This commit is contained in:
Steve Plimpton
GitHub
commit
b11fe2eddb
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@ -32,3 +32,11 @@ log.cite
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.Trashes
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ehthumbs.db
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Thumbs.db
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#cmake
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/build*
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/CMakeCache.txt
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/CMakeFiles/
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/Makefile
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/cmake_install.cmake
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/lmp
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@ -0,0 +1,547 @@
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########################################
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# CMake build system
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# This file is part of LAMMPS
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# Created by Christoph Junghans and Richard Berger
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cmake_minimum_required(VERSION 3.1)
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project(lammps)
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set(SOVERSION 0)
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set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src)
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set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib)
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set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib)
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#To not conflict with old Makefile build system, we build everything here
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file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp)
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file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
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list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})
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# Cmake modules/macros are in a subdirectory to keep this file cleaner
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set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules)
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if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
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#release comes with -O3 by default
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set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
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endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
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foreach(STYLE_FILE style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h
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style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_nbin.h style_npair.h style_nstencil.h
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style_ntopo.h style_pair.h style_reader.h style_region.h)
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if(EXISTS ${LAMMPS_SOURCE_DIR}/${STYLE_FILE})
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message(FATAL_ERROR "There is a ${STYLE_FILE} in ${LAMMPS_SOURCE_DIR}, please clean up the source directory first")
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endif()
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endforeach()
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enable_language(CXX)
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######################################################################
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# compiler tests
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# these need ot be done early (before further tests).
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#####################################################################
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include(CheckCCompilerFlag)
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########################################################################
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# User input options #
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########################################################################
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option(BUILD_SHARED_LIBS "Build shared libs" OFF)
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option(INSTALL_LIB "Install lammps library and header" ON)
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include(GNUInstallDirs)
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set(LAMMPS_LINK_LIBS)
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option(ENABLE_MPI "Build MPI version" OFF)
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if(ENABLE_MPI)
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find_package(MPI REQUIRED)
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include_directories(${MPI_C_INCLUDE_PATH})
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list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
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option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
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if(LAMMPS_LONGLONG_TO_LONG)
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add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
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endif()
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else()
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file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
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list(APPEND LIB_SOURCES ${MPI_SOURCES})
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include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
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endif()
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set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit")
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set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL)
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add_definitions(-D${LAMMPS_SIZE_LIMIT})
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set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS")
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add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
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option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
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if(LAMMPS_EXCEPTIONS)
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add_definitions(-DLAMMPS_EXCEPTIONS)
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endif()
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option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
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option(ENABLE_TESTING "Enable testing" OFF)
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if(ENABLE_TESTING)
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enable_testing()
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endif(ENABLE_TESTING)
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option(ENABLE_ALL "Build all default packages" OFF)
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set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
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KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ
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REAX REPLICA RIGID SHOCK SNAP SRD)
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set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS
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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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USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
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USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM)
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set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
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foreach(PKG ${DEFAULT_PACKAGES})
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option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
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endforeach()
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foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
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option(ENABLE_${PKG} "Build ${PKG} Package" OFF)
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endforeach()
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macro(pkg_depends PKG1 PKG2)
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if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2})
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message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")
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endif()
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endmacro()
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pkg_depends(MPIIO MPI)
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pkg_depends(QEQ MANYBODY)
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pkg_depends(USER-ATC MANYBODY)
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pkg_depends(USER-H5MD MPI)
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pkg_depends(USER-LB MPI)
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pkg_depends(USER-MISC MANYBODY)
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pkg_depends(USER-PHONON KSPACE)
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if(ENABLE_BODY AND ENABLE_POEMS)
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message(FATAL_ERROR "BODY and POEMS cannot be enabled at the same time")
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endif()
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######################################################
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# packages with special compiler needs or external libs
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######################################################
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if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM)
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enable_language(Fortran)
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endif()
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if(ENABLE_KOKKOS OR ENABLE_MSCG)
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# starting with CMake 3.1 this is all you have to do to enforce C++11
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set(CMAKE_CXX_STANDARD 11) # C++11...
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set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
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set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
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endif()
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if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL)
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find_package(OpenMP REQUIRED)
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set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
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endif()
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if(ENABLE_KSPACE)
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set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package")
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set_property(CACHE FFT PROPERTY STRINGS KISSFFT FFTW3 MKL FFTW2)
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if(NOT FFT STREQUAL "KISSFFT")
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find_package(${FFT} REQUIRED)
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add_definitions(-DFFT_${FFT})
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include_directories(${${FFT}_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
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endif()
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set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT")
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set_property(CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY)
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if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY")
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add_definitions(-D${PACK_OPTIMIZATION})
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endif()
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endif()
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if(ENABLE_MISC)
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option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF)
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if(LAMMPS_XDR)
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add_definitions(-DLAMMPS_XDR)
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endif()
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endif()
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if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
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find_package(LAPACK)
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if(LAPACK_FOUND)
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list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES})
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else()
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enable_language(Fortran)
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file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f)
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list(APPEND LIB_SOURCES ${LAPACK_SOURCES})
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endif()
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endif()
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if(ENABLE_PYTHON)
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find_package(PythonInterp REQUIRED)
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find_package(PythonLibs REQUIRED)
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add_definitions(-DLMP_PYTHON)
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include_directories(${PYTHON_INCLUDE_DIR})
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list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
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if(NOT PYTHON_INSTDIR)
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execute_process(COMMAND ${PYTHON_EXECUTABLE}
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-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
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OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
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endif()
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install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
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if(NOT BUILD_SHARED_LIBS)
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message(FATAL_ERROR "Python package need lammps to be build shared, use -DBUILD_SHARED_LIBS=ON")
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endif()
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endif()
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find_package(JPEG)
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if(JPEG_FOUND)
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add_definitions(-DLAMMPS_JPEG)
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include_directories(${JPEG_INCLUDE_DIR})
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list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES})
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endif()
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find_package(PNG)
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find_package(ZLIB)
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if(PNG_FOUND AND ZLIB_FOUND)
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include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES})
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add_definitions(-DLAMMPS_PNG)
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endif()
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find_program(GZIP_EXECUTABLE gzip)
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find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE)
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if(GZIP_FOUND)
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add_definitions(-DLAMMPS_GZIP)
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endif()
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find_program(FFMPEG_EXECUTABLE ffmpeg)
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find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE)
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if(FFMPEG_FOUND)
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add_definitions(-DLAMMPS_FFMPEG)
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endif()
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if(ENABLE_VORONOI)
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find_package(VORO REQUIRED) #some distros
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include_directories(${VORO_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
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endif()
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if(ENABLE_USER-MOLFILE)
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list(APPEND LAMMPS_LINK_LIBS ${CMAKE_DL_LIBS})
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endif()
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if(ENABLE_USER-NETCDF)
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find_package(NetCDF REQUIRED)
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include_directories(NETCDF_INCLUDE_DIR)
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list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY})
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add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
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endif()
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if(ENABLE_USER-SMD)
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find_package(Eigen3 REQUIRED)
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include_directories(${EIGEN3_INCLUDE_DIR})
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endif()
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if(ENABLE_USER-QUIP)
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find_package(QUIP REQUIRED)
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list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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if(ENABLE_USER-QMMM)
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find_package(QE REQUIRED)
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include_directories(${QE_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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if(ENABLE_USER-AWPMD)
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include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact
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${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
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endif()
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if(ENABLE_USER-H5MD)
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find_package(HDF5 REQUIRED)
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list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES})
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include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
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endif()
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if(ENABLE_USER-VTK)
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find_package(VTK REQUIRED NO_MODULE)
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include(${VTK_USE_FILE})
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add_definitions(-DLAMMPS_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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set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip)
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set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src)
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if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR})
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if(NOT EXISTS ${MSCG_TARBALL})
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message(STATUS "Downloading ${MSCG_TARBALL}")
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file(DOWNLOAD
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https://github.com/uchicago-voth/MSCG-release/archive/master.zip
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${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master
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endif()
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message(STATUS "Unpacking ${MSCG_TARBALL}")
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execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL}
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WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
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endif()
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file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
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list(APPEND LIB_SOURCES ${MSCG_SOURCES})
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foreach(MSCG_SOURCE ${MSCG_SOURCES})
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set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS
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DIMENSION=3 _exclude_gromacs=1)
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endforeach()
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include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
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endif()
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||||
########################################################################
|
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# Basic system tests (standard libraries, headers, functions, types) #
|
||||
########################################################################
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||||
include(CheckIncludeFile)
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foreach(HEADER math.h)
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check_include_file(${HEADER} FOUND_${HEADER})
|
||||
if(NOT FOUND_${HEADER})
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||||
message(FATAL_ERROR "Could not find needed header - ${HEADER}")
|
||||
endif(NOT FOUND_${HEADER})
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||||
endforeach(HEADER)
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||||
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||||
set(MATH_LIBRARIES "m" CACHE STRING "math library")
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||||
mark_as_advanced( MATH_LIBRARIES )
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include(CheckLibraryExists)
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||||
foreach(FUNC sin cos)
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||||
check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES})
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||||
if(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
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||||
message(FATAL_ERROR "Could not find needed math function - ${FUNC}")
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||||
endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
|
||||
endforeach(FUNC)
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||||
list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES})
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||||
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||||
######################################
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||||
# Generate Basic Style files
|
||||
######################################
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||||
include(StyleHeaderUtils)
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||||
RegisterStyles(${LAMMPS_SOURCE_DIR})
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||||
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||||
##############################################
|
||||
# add sources of enabled packages
|
||||
############################################
|
||||
foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES})
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||||
if(ENABLE_${PKG})
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||||
set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
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||||
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||||
# detects styles in package and adds them to global list
|
||||
RegisterStyles(${${PKG}_SOURCES_DIR})
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||||
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||||
file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
|
||||
list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
|
||||
include_directories(${${PKG}_SOURCES_DIR})
|
||||
endif()
|
||||
endforeach()
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||||
|
||||
##############################################
|
||||
# add lib sources of (simple) enabled packages
|
||||
############################################
|
||||
foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
|
||||
USER-MOLFILE USER-QMMM)
|
||||
if(ENABLE_${SIMPLE_LIB})
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||||
string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}")
|
||||
string(TOLOWER "${SIMPLE_LIB}" INC_DIR)
|
||||
file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F
|
||||
${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp)
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||||
list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES})
|
||||
include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR})
|
||||
endif()
|
||||
endforeach()
|
||||
|
||||
######################################################################
|
||||
# packages which selectively include variants based on enabled styles
|
||||
# e.g. accelerator packages
|
||||
######################################################################
|
||||
if(ENABLE_USER-OMP)
|
||||
set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
|
||||
set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
|
||||
${USER-OMP_SOURCES_DIR}/thr_omp.cpp
|
||||
${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
|
||||
${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp)
|
||||
set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
|
||||
|
||||
# detects styles which have USER-OMP version
|
||||
RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
|
||||
|
||||
get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
|
||||
|
||||
list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
|
||||
include_directories(${USER-OMP_SOURCES_DIR})
|
||||
endif()
|
||||
|
||||
if(ENABLE_KOKKOS)
|
||||
set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
|
||||
set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
|
||||
add_definitions(-DLMP_KOKKOS)
|
||||
add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
|
||||
|
||||
set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
|
||||
${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
|
||||
${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
|
||||
${LAMMPS_LIB_KOKKOS_BIN_DIR})
|
||||
include_directories(${Kokkos_INCLUDE_DIRS})
|
||||
list(APPEND LAMMPS_LINK_LIBS kokkos)
|
||||
|
||||
set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
|
||||
set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
|
||||
set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
|
||||
|
||||
# detects styles which have KOKKOS version
|
||||
RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)
|
||||
|
||||
get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
|
||||
|
||||
list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
|
||||
include_directories(${KOKKOS_PKG_SOURCES_DIR})
|
||||
endif()
|
||||
|
||||
if(ENABLE_OPT)
|
||||
set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
|
||||
set(OPT_SOURCES)
|
||||
set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")
|
||||
|
||||
# detects styles which have OPT version
|
||||
RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)
|
||||
|
||||
get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
|
||||
|
||||
list(APPEND LIB_SOURCES ${OPT_SOURCES})
|
||||
include_directories(${OPT_SOURCES_DIR})
|
||||
endif()
|
||||
|
||||
if(ENABLE_USER-INTEL)
|
||||
set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
|
||||
set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
|
||||
${USER-INTEL_SOURCES_DIR}/intel_buffers.h
|
||||
${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
|
||||
${USER-INTEL_SOURCES_DIR}/math_extra_intel.h
|
||||
${USER-INTEL_SOURCES_DIR}/nbin_intel.h
|
||||
${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
|
||||
${USER-INTEL_SOURCES_DIR}/npair_intel.h
|
||||
${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
|
||||
${USER-INTEL_SOURCES_DIR}/intel_simd.h
|
||||
${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)
|
||||
|
||||
set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
|
||||
|
||||
# detects styles which have USER-INTEL version
|
||||
RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)
|
||||
|
||||
get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
|
||||
|
||||
list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
|
||||
include_directories(${USER-INTEL_SOURCES_DIR})
|
||||
endif()
|
||||
|
||||
if(ENABLE_GPU)
|
||||
find_package(CUDA REQUIRED)
|
||||
find_program(BIN2C bin2c)
|
||||
if(NOT BIN2C)
|
||||
message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
|
||||
endif()
|
||||
include_directories(${CUDA_INCLUDE_DIRS})
|
||||
list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
|
||||
set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size")
|
||||
set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)
|
||||
add_definitions(-D_${GPU_PREC})
|
||||
add_definitions(-DNV_KERNEL -DUCL_CUDADR)
|
||||
option(CUDPP_OPT "Enable CUDPP_OPT" ON)
|
||||
|
||||
set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
|
||||
set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h)
|
||||
|
||||
set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
|
||||
|
||||
# detects styles which have GPU version
|
||||
RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES)
|
||||
|
||||
get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
|
||||
|
||||
file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
|
||||
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu)
|
||||
file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
|
||||
list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU})
|
||||
include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
||||
if(CUDPP_OPT)
|
||||
include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
|
||||
add_definitions(-DCUDPP_OPT)
|
||||
file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp)
|
||||
file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
|
||||
endif()
|
||||
cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>)
|
||||
file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
||||
foreach(CU_OBJ ${GPU_OBJS})
|
||||
get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
|
||||
string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
|
||||
add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
|
||||
COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
|
||||
DEPENDS ${CU_OBJ}
|
||||
COMMENT "Generating ${CU_NAME}_cubin.h")
|
||||
list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
|
||||
if(${CU_NAME} STREQUAL "pppm_d") #pppm_d doesn't get linked into the lib
|
||||
set(CU_FORBIDDEN_OBJ "${CU_OBJ}")
|
||||
endif()
|
||||
endforeach()
|
||||
list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}")
|
||||
list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
|
||||
set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
|
||||
endif()
|
||||
|
||||
######################################################
|
||||
# Generate style headers based on global list of
|
||||
# styles registered during package selection
|
||||
######################################################
|
||||
set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)
|
||||
|
||||
GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})
|
||||
|
||||
include_directories(${LAMMPS_SOURCE_DIR})
|
||||
include_directories(${LAMMPS_STYLE_HEADERS_DIR})
|
||||
|
||||
###########################################
|
||||
# Actually add executable and lib to build
|
||||
############################################
|
||||
add_library(lammps ${LIB_SOURCES})
|
||||
target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
|
||||
set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
|
||||
if(INSTALL_LIB)
|
||||
install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
||||
install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
|
||||
elseif(BUILD_SHARED_LIBS)
|
||||
message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
|
||||
endif()
|
||||
|
||||
add_executable(lmp ${LMP_SOURCES})
|
||||
target_link_libraries(lmp lammps)
|
||||
install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
|
||||
if(ENABLE_TESTING)
|
||||
add_test(ShowHelp ${CMAKE_CURRENT_BINARY_DIR}/lmp -help)
|
||||
endif()
|
||||
|
||||
##################################
|
||||
# Print package summary
|
||||
##################################
|
||||
foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES})
|
||||
if(ENABLE_${PKG})
|
||||
message(STATUS "Building package: ${PKG}")
|
||||
endif()
|
||||
endforeach()
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# - Find fftw2
|
||||
# Find the native FFTW2 headers and libraries.
|
||||
#
|
||||
# FFTW2_INCLUDE_DIRS - where to find fftw2.h, etc.
|
||||
# FFTW2_LIBRARIES - List of libraries when using fftw2.
|
||||
# FFTW2_FOUND - True if fftw2 found.
|
||||
#
|
||||
|
||||
find_path(FFTW2_INCLUDE_DIR fftw.h)
|
||||
|
||||
find_library(FFTW2_LIBRARY NAMES fftw)
|
||||
|
||||
set(FFTW2_LIBRARIES ${FFTW2_LIBRARY})
|
||||
set(FFTW2_INCLUDE_DIRS ${FFTW2_INCLUDE_DIR})
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
# handle the QUIETLY and REQUIRED arguments and set FFTW2_FOUND to TRUE
|
||||
# if all listed variables are TRUE
|
||||
|
||||
find_package_handle_standard_args(FFTW2 DEFAULT_MSG FFTW2_LIBRARY FFTW2_INCLUDE_DIR)
|
||||
|
||||
mark_as_advanced(FFTW2_INCLUDE_DIR FFTW2_LIBRARY )
|
||||
|
|
@ -0,0 +1,25 @@
|
|||
# - Find fftw3
|
||||
# Find the native FFTW3 headers and libraries.
|
||||
#
|
||||
# FFTW3_INCLUDE_DIRS - where to find fftw3.h, etc.
|
||||
# FFTW3_LIBRARIES - List of libraries when using fftw3.
|
||||
# FFTW3_FOUND - True if fftw3 found.
|
||||
#
|
||||
|
||||
find_package(PkgConfig)
|
||||
|
||||
pkg_check_modules(PC_FFTW3 fftw3)
|
||||
find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS})
|
||||
|
||||
find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS})
|
||||
|
||||
set(FFTW3_LIBRARIES ${FFTW3_LIBRARY})
|
||||
set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR})
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE
|
||||
# if all listed variables are TRUE
|
||||
|
||||
find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR)
|
||||
|
||||
mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY )
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# - Find kim
|
||||
# Find the native KIM headers and libraries.
|
||||
#
|
||||
# KIM_INCLUDE_DIRS - where to find kim.h, etc.
|
||||
# KIM_LIBRARIES - List of libraries when using kim.
|
||||
# KIM_FOUND - True if kim found.
|
||||
#
|
||||
|
||||
find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1)
|
||||
|
||||
find_library(KIM_LIBRARY NAMES kim-api-v1)
|
||||
|
||||
set(KIM_LIBRARIES ${KIM_LIBRARY})
|
||||
set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR})
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
# handle the QUIETLY and REQUIRED arguments and set KIM_FOUND to TRUE
|
||||
# if all listed variables are TRUE
|
||||
|
||||
find_package_handle_standard_args(KIM DEFAULT_MSG KIM_LIBRARY KIM_INCLUDE_DIR)
|
||||
|
||||
mark_as_advanced(KIM_INCLUDE_DIR KIM_LIBRARY )
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# - Find mkl
|
||||
# Find the native MKL headers and libraries.
|
||||
#
|
||||
# MKL_INCLUDE_DIRS - where to find mkl.h, etc.
|
||||
# MKL_LIBRARIES - List of libraries when using mkl.
|
||||
# MKL_FOUND - True if mkl found.
|
||||
#
|
||||
|
||||
find_path(MKL_INCLUDE_DIR mkl_dfti.h HINTS $ENV{MKLROOT}/include)
|
||||
|
||||
find_library(MKL_LIBRARY NAMES mkl_rt HINTS $ENV{MKLROOT}/lib $ENV{MKLROOT}/lib/intel64)
|
||||
|
||||
set(MKL_LIBRARIES ${MKL_LIBRARY})
|
||||
set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR})
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE
|
||||
# if all listed variables are TRUE
|
||||
|
||||
find_package_handle_standard_args(MKL DEFAULT_MSG MKL_LIBRARY MKL_INCLUDE_DIR)
|
||||
|
||||
mark_as_advanced(MKL_INCLUDE_DIR MKL_LIBRARY )
|
||||
|
|
@ -0,0 +1,118 @@
|
|||
# - Find NetCDF
|
||||
# Find the native NetCDF includes and library
|
||||
#
|
||||
# NETCDF_INCLUDE_DIR - user modifiable choice of where netcdf headers are
|
||||
# NETCDF_LIBRARY - user modifiable choice of where netcdf libraries are
|
||||
#
|
||||
# Your package can require certain interfaces to be FOUND by setting these
|
||||
#
|
||||
# NETCDF_CXX - require the C++ interface and link the C++ library
|
||||
# NETCDF_F77 - require the F77 interface and link the fortran library
|
||||
# NETCDF_F90 - require the F90 interface and link the fortran library
|
||||
#
|
||||
# Or equivalently by calling FindNetCDF with a COMPONENTS argument containing one or
|
||||
# more of "CXX;F77;F90".
|
||||
#
|
||||
# When interfaces are requested the user has access to interface specific hints:
|
||||
#
|
||||
# NETCDF_${LANG}_INCLUDE_DIR - where to search for interface header files
|
||||
# NETCDF_${LANG}_LIBRARY - where to search for interface libraries
|
||||
#
|
||||
# This module returns these variables for the rest of the project to use.
|
||||
#
|
||||
# NETCDF_FOUND - True if NetCDF found including required interfaces (see below)
|
||||
# NETCDF_LIBRARIES - All netcdf related libraries.
|
||||
# NETCDF_INCLUDE_DIRS - All directories to include.
|
||||
# NETCDF_HAS_INTERFACES - Whether requested interfaces were found or not.
|
||||
# NETCDF_${LANG}_INCLUDE_DIRS/NETCDF_${LANG}_LIBRARIES - C/C++/F70/F90 only interface
|
||||
#
|
||||
# Normal usage would be:
|
||||
# set (NETCDF_F90 "YES")
|
||||
# find_package (NetCDF REQUIRED)
|
||||
# target_link_libraries (uses_everthing ${NETCDF_LIBRARIES})
|
||||
# target_link_libraries (only_uses_f90 ${NETCDF_F90_LIBRARIES})
|
||||
|
||||
#search starting from user editable cache var
|
||||
if (NETCDF_INCLUDE_DIR AND NETCDF_LIBRARY)
|
||||
# Already in cache, be silent
|
||||
set (NETCDF_FIND_QUIETLY TRUE)
|
||||
endif ()
|
||||
|
||||
set(USE_DEFAULT_PATHS "NO_DEFAULT_PATH")
|
||||
if(NETCDF_USE_DEFAULT_PATHS)
|
||||
set(USE_DEFAULT_PATHS "")
|
||||
endif()
|
||||
|
||||
find_path (NETCDF_INCLUDE_DIR netcdf.h
|
||||
HINTS "${NETCDF_DIR}/include")
|
||||
mark_as_advanced (NETCDF_INCLUDE_DIR)
|
||||
set (NETCDF_C_INCLUDE_DIRS ${NETCDF_INCLUDE_DIR})
|
||||
|
||||
find_library (NETCDF_LIBRARY NAMES netcdf
|
||||
HINTS "${NETCDF_DIR}/lib")
|
||||
mark_as_advanced (NETCDF_LIBRARY)
|
||||
|
||||
set (NETCDF_C_LIBRARIES ${NETCDF_LIBRARY})
|
||||
|
||||
#start finding requested language components
|
||||
set (NetCDF_libs "")
|
||||
set (NetCDF_includes "${NETCDF_INCLUDE_DIR}")
|
||||
|
||||
get_filename_component (NetCDF_lib_dirs "${NETCDF_LIBRARY}" PATH)
|
||||
set (NETCDF_HAS_INTERFACES "YES") # will be set to NO if we're missing any interfaces
|
||||
|
||||
macro (NetCDF_check_interface lang header libs)
|
||||
if (NETCDF_${lang})
|
||||
#search starting from user modifiable cache var
|
||||
find_path (NETCDF_${lang}_INCLUDE_DIR NAMES ${header}
|
||||
HINTS "${NETCDF_INCLUDE_DIR}"
|
||||
HINTS "${NETCDF_${lang}_ROOT}/include"
|
||||
${USE_DEFAULT_PATHS})
|
||||
|
||||
find_library (NETCDF_${lang}_LIBRARY NAMES ${libs}
|
||||
HINTS "${NetCDF_lib_dirs}"
|
||||
HINTS "${NETCDF_${lang}_ROOT}/lib"
|
||||
${USE_DEFAULT_PATHS})
|
||||
|
||||
mark_as_advanced (NETCDF_${lang}_INCLUDE_DIR NETCDF_${lang}_LIBRARY)
|
||||
|
||||
#export to internal varS that rest of project can use directly
|
||||
set (NETCDF_${lang}_LIBRARIES ${NETCDF_${lang}_LIBRARY})
|
||||
set (NETCDF_${lang}_INCLUDE_DIRS ${NETCDF_${lang}_INCLUDE_DIR})
|
||||
|
||||
if (NETCDF_${lang}_INCLUDE_DIR AND NETCDF_${lang}_LIBRARY)
|
||||
list (APPEND NetCDF_libs ${NETCDF_${lang}_LIBRARY})
|
||||
list (APPEND NetCDF_includes ${NETCDF_${lang}_INCLUDE_DIR})
|
||||
else ()
|
||||
set (NETCDF_HAS_INTERFACES "NO")
|
||||
message (STATUS "Failed to find NetCDF interface for ${lang}")
|
||||
endif ()
|
||||
endif ()
|
||||
endmacro ()
|
||||
|
||||
list (FIND NetCDF_FIND_COMPONENTS "CXX" _nextcomp)
|
||||
if (_nextcomp GREATER -1)
|
||||
set (NETCDF_CXX 1)
|
||||
endif ()
|
||||
list (FIND NetCDF_FIND_COMPONENTS "F77" _nextcomp)
|
||||
if (_nextcomp GREATER -1)
|
||||
set (NETCDF_F77 1)
|
||||
endif ()
|
||||
list (FIND NetCDF_FIND_COMPONENTS "F90" _nextcomp)
|
||||
if (_nextcomp GREATER -1)
|
||||
set (NETCDF_F90 1)
|
||||
endif ()
|
||||
NetCDF_check_interface (CXX netcdfcpp.h netcdf_c++)
|
||||
NetCDF_check_interface (F77 netcdf.inc netcdff)
|
||||
NetCDF_check_interface (F90 netcdf.mod netcdff)
|
||||
|
||||
#export accumulated results to internal varS that rest of project can depend on
|
||||
list (APPEND NetCDF_libs "${NETCDF_C_LIBRARIES}")
|
||||
set (NETCDF_LIBRARIES ${NetCDF_libs})
|
||||
set (NETCDF_INCLUDE_DIRS ${NetCDF_includes})
|
||||
|
||||
# handle the QUIETLY and REQUIRED arguments and set NETCDF_FOUND to TRUE if
|
||||
# all listed variables are TRUE
|
||||
include (FindPackageHandleStandardArgs)
|
||||
find_package_handle_standard_args (NetCDF
|
||||
DEFAULT_MSG NETCDF_LIBRARIES NETCDF_INCLUDE_DIRS NETCDF_HAS_INTERFACES)
|
||||
|
|
@ -0,0 +1,29 @@
|
|||
# - Find quantum-espresso
|
||||
# Find the native QE headers and libraries.
|
||||
#
|
||||
# QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc.
|
||||
# QE_LIBRARIES - List of libraries when using quantum-espresso.
|
||||
# QE_FOUND - True if quantum-espresso found.
|
||||
#
|
||||
|
||||
find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include)
|
||||
|
||||
find_library(QECOUPLE_LIBRARY NAMES qecouple)
|
||||
find_library(PW_LIBRARY NAMES pw)
|
||||
find_library(QEMOD_LIBRARY NAMES qemod)
|
||||
find_library(QEFFT_LIBRARY NAMES qefft)
|
||||
find_library(QELA_LIBRARY NAMES qela)
|
||||
find_library(CLIB_LIBRARY NAMES clib)
|
||||
find_library(IOTK_LIBRARY NAMES iotk)
|
||||
|
||||
|
||||
set(QE_LIBRARIES ${QECOUPLE_LIBRARY} ${PW_LIBRARY} ${QEMOD_LIBRARY} ${QEFFT_LIBRARY} ${QELA_LIBRARY} ${CLIB_LIBRARY} ${IOTK_LIBRARY})
|
||||
set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR})
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
# handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE
|
||||
# if all listed variables are TRUE
|
||||
|
||||
find_package_handle_standard_args(QE DEFAULT_MSG QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR)
|
||||
|
||||
mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY)
|
||||
|
|
@ -0,0 +1,18 @@
|
|||
# - Find quip
|
||||
# Find the native QUIP libraries.
|
||||
#
|
||||
# QUIP_LIBRARIES - List of libraries when using fftw3.
|
||||
# QUIP_FOUND - True if fftw3 found.
|
||||
#
|
||||
|
||||
find_library(QUIP_LIBRARY NAMES quip)
|
||||
|
||||
set(QUIP_LIBRARIES ${QUIP_LIBRARY})
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
# handle the QUIETLY and REQUIRED arguments and set QUIP_FOUND to TRUE
|
||||
# if all listed variables are TRUE
|
||||
|
||||
find_package_handle_standard_args(QUIP DEFAULT_MSG QUIP_LIBRARY)
|
||||
|
||||
mark_as_advanced(QUIP_LIBRARY)
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# - Find voro++
|
||||
# Find the native VORO headers and libraries.
|
||||
#
|
||||
# VORO_INCLUDE_DIRS - where to find voro++.hh, etc.
|
||||
# VORO_LIBRARIES - List of libraries when using voro++.
|
||||
# VORO_FOUND - True if voro++ found.
|
||||
#
|
||||
|
||||
find_path(VORO_INCLUDE_DIR voro++.hh PATH_SUFFIXES voro++)
|
||||
|
||||
find_library(VORO_LIBRARY NAMES voro++)
|
||||
|
||||
set(VORO_LIBRARIES ${VORO_LIBRARY})
|
||||
set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR})
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
# handle the QUIETLY and REQUIRED arguments and set VORO_FOUND to TRUE
|
||||
# if all listed variables are TRUE
|
||||
|
||||
find_package_handle_standard_args(VORO DEFAULT_MSG VORO_LIBRARY VORO_INCLUDE_DIR)
|
||||
|
||||
mark_as_advanced(VORO_INCLUDE_DIR VORO_LIBRARY )
|
||||
|
|
@ -0,0 +1,132 @@
|
|||
function(FindStyleHeaders path style_class file_pattern headers)
|
||||
file(GLOB files "${path}/${file_pattern}*.h")
|
||||
get_property(hlist GLOBAL PROPERTY ${headers})
|
||||
|
||||
foreach(file_name ${files})
|
||||
file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class})
|
||||
if(is_style)
|
||||
list(APPEND hlist ${file_name})
|
||||
endif()
|
||||
endforeach()
|
||||
set_property(GLOBAL PROPERTY ${headers} "${hlist}")
|
||||
endfunction(FindStyleHeaders)
|
||||
|
||||
function(FindStyleHeadersExt path style_class extension headers sources)
|
||||
get_property(hlist GLOBAL PROPERTY ${headers})
|
||||
get_property(slist GLOBAL PROPERTY ${sources})
|
||||
set(ext_list)
|
||||
get_filename_component(abs_path "${path}" ABSOLUTE)
|
||||
|
||||
foreach(file_name ${hlist})
|
||||
get_filename_component(basename ${file_name} NAME_WE)
|
||||
set(ext_file_name "${abs_path}/${basename}_${extension}.h")
|
||||
if(EXISTS "${ext_file_name}")
|
||||
file(STRINGS ${ext_file_name} is_style LIMIT_COUNT 1 REGEX ${style_class})
|
||||
if(is_style)
|
||||
list(APPEND ext_list ${ext_file_name})
|
||||
|
||||
set(source_file_name "${abs_path}/${basename}_${extension}.cpp")
|
||||
if(EXISTS "${source_file_name}")
|
||||
list(APPEND slist ${source_file_name})
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
endforeach()
|
||||
|
||||
list(APPEND hlist ${ext_list})
|
||||
set_property(GLOBAL PROPERTY ${headers} "${hlist}")
|
||||
set_property(GLOBAL PROPERTY ${sources} "${slist}")
|
||||
endfunction(FindStyleHeadersExt)
|
||||
|
||||
function(CreateStyleHeader path filename)
|
||||
math(EXPR N "${ARGC}-2")
|
||||
|
||||
set(temp "")
|
||||
if(N GREATER 0)
|
||||
math(EXPR ARG_END "${ARGC}-1")
|
||||
|
||||
foreach(IDX RANGE 2 ${ARG_END})
|
||||
list(GET ARGV ${IDX} FNAME)
|
||||
get_filename_component(FNAME ${FNAME} NAME)
|
||||
set(temp "${temp}#include \"${FNAME}\"\n")
|
||||
endforeach()
|
||||
endif()
|
||||
message(STATUS "Generating ${filename}...")
|
||||
file(WRITE "${path}/${filename}.tmp" "${temp}" )
|
||||
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}")
|
||||
endfunction(CreateStyleHeader)
|
||||
|
||||
function(GenerateStyleHeader path property style)
|
||||
get_property(files GLOBAL PROPERTY ${property})
|
||||
#message("${property} = ${files}")
|
||||
CreateStyleHeader("${path}" "style_${style}.h" ${files})
|
||||
endfunction(GenerateStyleHeader)
|
||||
|
||||
function(RegisterStyles search_path)
|
||||
FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force
|
||||
FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid
|
||||
FindStyleHeaders(${search_path} BODY_CLASS body_ BODY ) # body ) # atom_vec_body
|
||||
FindStyleHeaders(${search_path} BOND_CLASS bond_ BOND ) # bond ) # force
|
||||
FindStyleHeaders(${search_path} COMMAND_CLASS "" COMMAND ) # command ) # input
|
||||
FindStyleHeaders(${search_path} COMPUTE_CLASS compute_ COMPUTE ) # compute ) # modify
|
||||
FindStyleHeaders(${search_path} DIHEDRAL_CLASS dihedral_ DIHEDRAL ) # dihedral ) # force
|
||||
FindStyleHeaders(${search_path} DUMP_CLASS dump_ DUMP ) # dump ) # output write_dump
|
||||
FindStyleHeaders(${search_path} FIX_CLASS fix_ FIX ) # fix ) # modify
|
||||
FindStyleHeaders(${search_path} IMPROPER_CLASS improper_ IMPROPER ) # improper ) # force
|
||||
FindStyleHeaders(${search_path} INTEGRATE_CLASS "" INTEGRATE ) # integrate ) # update
|
||||
FindStyleHeaders(${search_path} KSPACE_CLASS "" KSPACE ) # kspace ) # force
|
||||
FindStyleHeaders(${search_path} MINIMIZE_CLASS min_ MINIMIZE ) # minimize ) # update
|
||||
FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor
|
||||
FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor
|
||||
FindStyleHeaders(${search_path} NSTENCIL_CLASS nstencil_ NSTENCIL ) # nstencil ) # neighbor
|
||||
FindStyleHeaders(${search_path} NTOPO_CLASS ntopo_ NTOPO ) # ntopo ) # neighbor
|
||||
FindStyleHeaders(${search_path} PAIR_CLASS pair_ PAIR ) # pair ) # force
|
||||
FindStyleHeaders(${search_path} READER_CLASS reader_ READER ) # reader ) # read_dump
|
||||
FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain
|
||||
endfunction(RegisterStyles)
|
||||
|
||||
function(RegisterStylesExt search_path extension sources)
|
||||
FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources})
|
||||
FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources})
|
||||
FindStyleHeadersExt(${search_path} BODY_CLASS ${extension} BODY ${sources})
|
||||
FindStyleHeadersExt(${search_path} BOND_CLASS ${extension} BOND ${sources})
|
||||
FindStyleHeadersExt(${search_path} COMMAND_CLASS ${extension} COMMAND ${sources})
|
||||
FindStyleHeadersExt(${search_path} COMPUTE_CLASS ${extension} COMPUTE ${sources})
|
||||
FindStyleHeadersExt(${search_path} DIHEDRAL_CLASS ${extension} DIHEDRAL ${sources})
|
||||
FindStyleHeadersExt(${search_path} DUMP_CLASS ${extension} DUMP ${sources})
|
||||
FindStyleHeadersExt(${search_path} FIX_CLASS ${extension} FIX ${sources})
|
||||
FindStyleHeadersExt(${search_path} IMPROPER_CLASS ${extension} IMPROPER ${sources})
|
||||
FindStyleHeadersExt(${search_path} INTEGRATE_CLASS ${extension} INTEGRATE ${sources})
|
||||
FindStyleHeadersExt(${search_path} KSPACE_CLASS ${extension} KSPACE ${sources})
|
||||
FindStyleHeadersExt(${search_path} MINIMIZE_CLASS ${extension} MINIMIZE ${sources})
|
||||
FindStyleHeadersExt(${search_path} NBIN_CLASS ${extension} NBIN ${sources})
|
||||
FindStyleHeadersExt(${search_path} NPAIR_CLASS ${extension} NPAIR ${sources})
|
||||
FindStyleHeadersExt(${search_path} NSTENCIL_CLASS ${extension} NSTENCIL ${sources})
|
||||
FindStyleHeadersExt(${search_path} NTOPO_CLASS ${extension} NTOPO ${sources})
|
||||
FindStyleHeadersExt(${search_path} PAIR_CLASS ${extension} PAIR ${sources})
|
||||
FindStyleHeadersExt(${search_path} READER_CLASS ${extension} READER ${sources})
|
||||
FindStyleHeadersExt(${search_path} REGION_CLASS ${extension} REGION ${sources})
|
||||
endfunction(RegisterStylesExt)
|
||||
|
||||
function(GenerateStyleHeaders output_path)
|
||||
GenerateStyleHeader(${output_path} ANGLE angle ) # force
|
||||
GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid
|
||||
GenerateStyleHeader(${output_path} BODY body ) # atom_vec_body
|
||||
GenerateStyleHeader(${output_path} BOND bond ) # force
|
||||
GenerateStyleHeader(${output_path} COMMAND command ) # input
|
||||
GenerateStyleHeader(${output_path} COMPUTE compute ) # modify
|
||||
GenerateStyleHeader(${output_path} DIHEDRAL dihedral ) # force
|
||||
GenerateStyleHeader(${output_path} DUMP dump ) # output write_dump
|
||||
GenerateStyleHeader(${output_path} FIX fix ) # modify
|
||||
GenerateStyleHeader(${output_path} IMPROPER improper ) # force
|
||||
GenerateStyleHeader(${output_path} INTEGRATE integrate ) # update
|
||||
GenerateStyleHeader(${output_path} KSPACE kspace ) # force
|
||||
GenerateStyleHeader(${output_path} MINIMIZE minimize ) # update
|
||||
GenerateStyleHeader(${output_path} NBIN nbin ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NPAIR npair ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NSTENCIL nstencil ) # neighbor
|
||||
GenerateStyleHeader(${output_path} NTOPO ntopo ) # neighbor
|
||||
GenerateStyleHeader(${output_path} PAIR pair ) # force
|
||||
GenerateStyleHeader(${output_path} READER reader ) # read_dump
|
||||
GenerateStyleHeader(${output_path} REGION region ) # domain
|
||||
endfunction(GenerateStyleHeaders)
|
||||
|
|
@ -0,0 +1,19 @@
|
|||
cmake-buildsystem
|
||||
-----------------
|
||||
|
||||
To use the cmake build system instead of the make-driven one, do:
|
||||
```
|
||||
cmake /path/to/lammps/source/cmake
|
||||
```
|
||||
(please note the cmake directory as the very end)
|
||||
|
||||
To enable package, e.g. GPU do
|
||||
```
|
||||
cmake /path/to/lammps/source/cmake -DENABLE_GPU=ON
|
||||
```
|
||||
|
||||
cmake has many many options, do get an overview use the curses-based cmake interface, ccmake:
|
||||
```
|
||||
ccmake /path/to/lammps/source/cmake
|
||||
```
|
||||
(Don't forget to press "g" for generate once you are done with configuring)
|
||||
|
|
@ -0,0 +1,4 @@
|
|||
#define grdtyp double
|
||||
#define grdtyp4 double4
|
||||
|
||||
#include "lal_pppm.cu"
|
||||
|
|
@ -0,0 +1,4 @@
|
|||
#define grdtyp float
|
||||
#define grdtyp4 float4
|
||||
|
||||
#include "lal_pppm.cu"
|
||||
Loading…
Reference in New Issue