forked from lijiext/lammps
Create CMake files for several packages
This remove the CMake configuration of several larger packages and places it into their own files in the Modules/Packages folder. - COMPRESS - KIM - LATTE - MESSAGE - MSCG - USER-MOLFILE - USER-NETCDF - USER-PLUMED - USER-QMMM - USER-QUIP - USER-SCAFACOS - USER-SMD - USER-VTK
This commit is contained in:
Richard Berger
parent
ca1445788e
commit
99a8d3c2ed
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@ -356,360 +356,18 @@ else()
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endif()
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include(Packages/VORONOI)
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if(PKG_LATTE)
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find_package(LATTE)
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if(LATTE_FOUND)
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set(DOWNLOAD_LATTE_DEFAULT OFF)
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else()
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set(DOWNLOAD_LATTE_DEFAULT ON)
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endif()
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option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
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if(DOWNLOAD_LATTE)
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if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
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message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
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endif()
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message(STATUS "LATTE download requested - we will build our own")
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include(ExternalProject)
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ExternalProject_Add(latte_build
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URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
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URL_MD5 85ac414fdada2d04619c8f936344df14
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SOURCE_SUBDIR cmake
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CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
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-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
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-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
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-DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
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)
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ExternalProject_get_property(latte_build INSTALL_DIR)
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set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
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list(APPEND LAMMPS_DEPS latte_build)
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else()
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find_package(LATTE)
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if(NOT LATTE_FOUND)
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message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
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endif()
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endif()
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list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
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endif()
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if(PKG_USER-SCAFACOS)
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find_package(GSL REQUIRED)
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find_package(PkgConfig QUIET)
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set(DOWNLOAD_SCAFACOS_DEFAULT ON)
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if(PKG_CONFIG_FOUND)
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pkg_check_modules(SCAFACOS QUIET scafacos)
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if(SCAFACOS_FOUND)
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set(DOWNLOAD_SCAFACOS_DEFAULT OFF)
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endif()
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endif()
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option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
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if(DOWNLOAD_SCAFACOS)
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message(STATUS "ScaFaCoS download requested - we will build our own")
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include(ExternalProject)
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ExternalProject_Add(scafacos_build
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URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
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URL_MD5 bd46d74e3296bd8a444d731bb10c1738
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CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
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--enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
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--with-internal-fftw --with-internal-pfft
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--with-internal-pnfft ${CONFIGURE_REQUEST_PIC}
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FC=${CMAKE_MPI_Fortran_COMPILER}
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CXX=${CMAKE_MPI_CXX_COMPILER}
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CC=${CMAKE_MPI_C_COMPILER}
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F77=
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)
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ExternalProject_get_property(scafacos_build INSTALL_DIR)
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set(SCAFACOS_BUILD_DIR ${INSTALL_DIR})
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set(SCAFACOS_INCLUDE_DIRS ${SCAFACOS_BUILD_DIR}/include)
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list(APPEND LAMMPS_DEPS scafacos_build)
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# list and order from pkg_config file of ScaFaCoS build
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_direct.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_ewald.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fmm.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p2nfft.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p3m.a)
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list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_near.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_gridsort.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_resort.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_common.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pnfft.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pfft.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3_mpi.a)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3.a)
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list(APPEND LAMMPS_LINK_LIBS ${MPI_Fortran_LIBRARIES})
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list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES})
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else()
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find_package(PkgConfig REQUIRED)
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pkg_check_modules(SCAFACOS REQUIRED scafacos)
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list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_LDFLAGS})
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endif()
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include_directories(${SCAFACOS_INCLUDE_DIRS})
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endif()
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if(PKG_USER-PLUMED)
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find_package(GSL REQUIRED)
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set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
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set(PLUMED_MODE_VALUES static shared runtime)
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set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
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validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
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string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
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find_package(PkgConfig QUIET)
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set(DOWNLOAD_PLUMED_DEFAULT ON)
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if(PKG_CONFIG_FOUND)
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pkg_check_modules(PLUMED QUIET plumed)
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if(PLUMED_FOUND)
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set(DOWNLOAD_PLUMED_DEFAULT OFF)
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endif()
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endif()
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option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
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if(DOWNLOAD_PLUMED)
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if(BUILD_MPI)
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set(PLUMED_CONFIG_MPI "--enable-mpi")
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set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER})
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set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER})
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else()
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set(PLUMED_CONFIG_MPI "--disable-mpi")
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set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER})
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set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER})
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endif()
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if(BUILD_OMP)
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set(PLUMED_CONFIG_OMP "--enable-openmp")
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else()
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set(PLUMED_CONFIG_OMP "--disable-openmp")
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endif()
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message(STATUS "PLUMED download requested - we will build our own")
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include(ExternalProject)
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ExternalProject_Add(plumed_build
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URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz
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URL_MD5 c2a7b519e32197a120cdf47e0f194f81
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BUILD_IN_SOURCE 1
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CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
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${CONFIGURE_REQUEST_PIC}
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--enable-modules=all
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${PLUMED_CONFIG_MPI}
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${PLUMED_CONFIG_OMP}
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CXX=${PLUMED_CONFIG_CXX}
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CC=${PLUMED_CONFIG_CC}
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)
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ExternalProject_get_property(plumed_build INSTALL_DIR)
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set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
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list(APPEND LAMMPS_DEPS plumed_build)
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if(PLUMED_MODE STREQUAL "STATIC")
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add_definitions(-D__PLUMED_WRAPPER_CXX=1)
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list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
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elseif(PLUMED_MODE STREQUAL "SHARED")
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list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS})
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elseif(PLUMED_MODE STREQUAL "RUNTIME")
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add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
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list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
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endif()
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set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
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else()
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find_package(PkgConfig REQUIRED)
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pkg_check_modules(PLUMED REQUIRED plumed)
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if(PLUMED_MODE STREQUAL "STATIC")
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add_definitions(-D__PLUMED_WRAPPER_CXX=1)
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include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
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elseif(PLUMED_MODE STREQUAL "SHARED")
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include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
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elseif(PLUMED_MODE STREQUAL "RUNTIME")
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add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so)
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include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
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endif()
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list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})
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endif()
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include_directories(${PLUMED_INCLUDE_DIRS})
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endif()
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if(PKG_USER-MOLFILE)
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set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
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add_library(molfile INTERFACE)
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target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
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# no need to link with -ldl on windows
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if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
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target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
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endif()
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list(APPEND LAMMPS_LINK_LIBS molfile)
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endif()
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if(PKG_USER-NETCDF)
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find_package(NetCDF REQUIRED)
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include_directories(${NETCDF_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES})
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add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
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endif()
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if(PKG_USER-SMD)
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find_package(Eigen3 NO_MODULE)
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if(EIGEN3_FOUND)
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set(DOWNLOAD_EIGEN3_DEFAULT OFF)
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else()
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set(DOWNLOAD_EIGEN3_DEFAULT ON)
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endif()
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option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
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if(DOWNLOAD_EIGEN3)
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message(STATUS "Eigen3 download requested - we will build our own")
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include(ExternalProject)
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ExternalProject_Add(Eigen3_build
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URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
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URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
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CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
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)
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ExternalProject_get_property(Eigen3_build SOURCE_DIR)
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set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR})
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list(APPEND LAMMPS_DEPS Eigen3_build)
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else()
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find_package(Eigen3 NO_MODULE)
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mark_as_advanced(Eigen3_DIR)
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if(NOT EIGEN3_FOUND)
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message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it")
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endif()
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endif()
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include_directories(${EIGEN3_INCLUDE_DIR})
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endif()
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if(PKG_USER-QUIP)
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find_package(QUIP REQUIRED)
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list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES})
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endif()
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if(PKG_USER-QMMM)
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message(WARNING "Building QMMM with CMake is still experimental")
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find_package(QE REQUIRED)
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include_directories(${QE_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})
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endif()
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if(PKG_USER-VTK)
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find_package(VTK REQUIRED NO_MODULE)
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include(${VTK_USE_FILE})
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add_definitions(-DLAMMPS_VTK)
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list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
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endif()
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if(PKG_KIM)
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find_package(CURL)
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if(CURL_FOUND)
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include_directories(${CURL_INCLUDE_DIRS})
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list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
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add_definitions(-DLMP_KIM_CURL)
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endif()
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find_package(KIM-API QUIET)
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if(KIM-API_FOUND)
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set(DOWNLOAD_KIM_DEFAULT OFF)
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else()
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set(DOWNLOAD_KIM_DEFAULT ON)
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endif()
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option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
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if(DOWNLOAD_KIM)
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message(STATUS "KIM-API download requested - we will build our own")
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enable_language(C)
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enable_language(Fortran)
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include(ExternalProject)
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ExternalProject_Add(kim_build
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URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz
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URL_MD5 537d9c0abd30f85b875ebb584f9143fa
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BINARY_DIR build
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CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
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-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
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-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
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-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
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-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
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)
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ExternalProject_get_property(kim_build INSTALL_DIR)
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set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)
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set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
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list(APPEND LAMMPS_DEPS kim_build)
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else()
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find_package(KIM-API REQUIRED)
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endif()
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list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
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include_directories(${KIM-API_INCLUDE_DIRS})
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endif()
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if(PKG_MESSAGE)
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option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
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file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F
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${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
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${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
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add_library(cslib STATIC ${cslib_SOURCES})
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if(BUILD_MPI)
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target_compile_definitions(cslib PRIVATE -DMPI_YES)
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set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
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else()
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target_compile_definitions(cslib PRIVATE -DMPI_NO)
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target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
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set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
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endif()
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if(MESSAGE_ZMQ)
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target_compile_definitions(cslib PRIVATE -DZMQ_YES)
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find_package(ZMQ REQUIRED)
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target_include_directories(cslib PRIVATE ${ZMQ_INCLUDE_DIRS})
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target_link_libraries(cslib PUBLIC ${ZMQ_LIBRARIES})
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else()
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target_compile_definitions(cslib PRIVATE -DZMQ_NO)
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target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ)
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endif()
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list(APPEND LAMMPS_LINK_LIBS cslib)
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include_directories(${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src)
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endif()
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if(PKG_MSCG)
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find_package(GSL REQUIRED)
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find_package(MSCG QUIET)
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if(MSGC_FOUND)
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set(DOWNLOAD_MSCG_DEFAULT OFF)
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else()
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set(DOWNLOAD_MSCG_DEFAULT ON)
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endif()
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option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
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if(DOWNLOAD_MSCG)
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if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
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message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7")
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endif()
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include(ExternalProject)
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if(NOT LAPACK_FOUND)
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set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
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endif()
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ExternalProject_Add(mscg_build
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URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
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URL_MD5 8c45e269ee13f60b303edd7823866a91
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SOURCE_SUBDIR src/CMake
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CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
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BUILD_COMMAND make mscg INSTALL_COMMAND ""
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)
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ExternalProject_get_property(mscg_build BINARY_DIR)
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set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a)
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ExternalProject_get_property(mscg_build SOURCE_DIR)
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set(MSCG_INCLUDE_DIRS ${SOURCE_DIR}/src)
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list(APPEND LAMMPS_DEPS mscg_build)
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if(NOT LAPACK_FOUND)
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file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS})
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add_dependencies(mscg_build linalg)
|
||||
endif()
|
||||
else()
|
||||
find_package(MSCG)
|
||||
if(NOT MSCG_FOUND)
|
||||
message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it")
|
||||
endif()
|
||||
endif()
|
||||
list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
|
||||
include_directories(${MSCG_INCLUDE_DIRS})
|
||||
endif()
|
||||
|
||||
if(PKG_COMPRESS)
|
||||
find_package(ZLIB REQUIRED)
|
||||
include_directories(${ZLIB_INCLUDE_DIRS})
|
||||
list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES})
|
||||
endif()
|
||||
include(Packages/USER-SCAFACOS)
|
||||
include(Packages/USER-PLUMED)
|
||||
include(Packages/USER-MOLFILE)
|
||||
include(Packages/USER-NETCDF)
|
||||
include(Packages/USER-SMD)
|
||||
include(Packages/USER-QUIP)
|
||||
include(Packages/USER-QMMM)
|
||||
include(Packages/USER-VTK)
|
||||
include(Packages/KIM)
|
||||
include(Packages/MESSAGE)
|
||||
include(Packages/MSCG)
|
||||
include(Packages/COMPRESS)
|
||||
|
||||
# the windows version of LAMMPS requires a couple extra libraries
|
||||
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
|
||||
|
|
|
|||
|
|
@ -0,0 +1,5 @@
|
|||
if(PKG_COMPRESS)
|
||||
find_package(ZLIB REQUIRED)
|
||||
include_directories(${ZLIB_INCLUDE_DIRS})
|
||||
list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,39 @@
|
|||
if(PKG_KIM)
|
||||
find_package(CURL)
|
||||
if(CURL_FOUND)
|
||||
include_directories(${CURL_INCLUDE_DIRS})
|
||||
list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
|
||||
add_definitions(-DLMP_KIM_CURL)
|
||||
endif()
|
||||
find_package(KIM-API QUIET)
|
||||
if(KIM-API_FOUND)
|
||||
set(DOWNLOAD_KIM_DEFAULT OFF)
|
||||
else()
|
||||
set(DOWNLOAD_KIM_DEFAULT ON)
|
||||
endif()
|
||||
option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
|
||||
if(DOWNLOAD_KIM)
|
||||
message(STATUS "KIM-API download requested - we will build our own")
|
||||
enable_language(C)
|
||||
enable_language(Fortran)
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(kim_build
|
||||
URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz
|
||||
URL_MD5 537d9c0abd30f85b875ebb584f9143fa
|
||||
BINARY_DIR build
|
||||
CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
|
||||
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
|
||||
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
)
|
||||
ExternalProject_get_property(kim_build INSTALL_DIR)
|
||||
set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)
|
||||
set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
|
||||
list(APPEND LAMMPS_DEPS kim_build)
|
||||
else()
|
||||
find_package(KIM-API REQUIRED)
|
||||
endif()
|
||||
list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
|
||||
include_directories(${KIM-API_INCLUDE_DIRS})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
if(PKG_LATTE)
|
||||
find_package(LATTE)
|
||||
if(LATTE_FOUND)
|
||||
set(DOWNLOAD_LATTE_DEFAULT OFF)
|
||||
else()
|
||||
set(DOWNLOAD_LATTE_DEFAULT ON)
|
||||
endif()
|
||||
option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
|
||||
if(DOWNLOAD_LATTE)
|
||||
if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
|
||||
message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
|
||||
endif()
|
||||
message(STATUS "LATTE download requested - we will build our own")
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(latte_build
|
||||
URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
|
||||
URL_MD5 85ac414fdada2d04619c8f936344df14
|
||||
SOURCE_SUBDIR cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
|
||||
-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
|
||||
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
|
||||
-DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
)
|
||||
ExternalProject_get_property(latte_build INSTALL_DIR)
|
||||
set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
|
||||
list(APPEND LAMMPS_DEPS latte_build)
|
||||
else()
|
||||
find_package(LATTE)
|
||||
if(NOT LATTE_FOUND)
|
||||
message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
|
||||
endif()
|
||||
endif()
|
||||
list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,29 @@
|
|||
if(PKG_MESSAGE)
|
||||
option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
|
||||
file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F
|
||||
${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
|
||||
${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
|
||||
|
||||
add_library(cslib STATIC ${cslib_SOURCES})
|
||||
if(BUILD_MPI)
|
||||
target_compile_definitions(cslib PRIVATE -DMPI_YES)
|
||||
set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
|
||||
else()
|
||||
target_compile_definitions(cslib PRIVATE -DMPI_NO)
|
||||
target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
|
||||
set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
|
||||
endif()
|
||||
|
||||
if(MESSAGE_ZMQ)
|
||||
target_compile_definitions(cslib PRIVATE -DZMQ_YES)
|
||||
find_package(ZMQ REQUIRED)
|
||||
target_include_directories(cslib PRIVATE ${ZMQ_INCLUDE_DIRS})
|
||||
target_link_libraries(cslib PUBLIC ${ZMQ_LIBRARIES})
|
||||
else()
|
||||
target_compile_definitions(cslib PRIVATE -DZMQ_NO)
|
||||
target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ)
|
||||
endif()
|
||||
|
||||
list(APPEND LAMMPS_LINK_LIBS cslib)
|
||||
include_directories(${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src)
|
||||
endif()
|
||||
|
|
@ -0,0 +1,42 @@
|
|||
if(PKG_MSCG)
|
||||
find_package(GSL REQUIRED)
|
||||
find_package(MSCG QUIET)
|
||||
if(MSGC_FOUND)
|
||||
set(DOWNLOAD_MSCG_DEFAULT OFF)
|
||||
else()
|
||||
set(DOWNLOAD_MSCG_DEFAULT ON)
|
||||
endif()
|
||||
option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
|
||||
if(DOWNLOAD_MSCG)
|
||||
if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
|
||||
message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7")
|
||||
endif()
|
||||
include(ExternalProject)
|
||||
if(NOT LAPACK_FOUND)
|
||||
set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
|
||||
endif()
|
||||
ExternalProject_Add(mscg_build
|
||||
URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
|
||||
URL_MD5 8c45e269ee13f60b303edd7823866a91
|
||||
SOURCE_SUBDIR src/CMake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
|
||||
BUILD_COMMAND make mscg INSTALL_COMMAND ""
|
||||
)
|
||||
ExternalProject_get_property(mscg_build BINARY_DIR)
|
||||
set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a)
|
||||
ExternalProject_get_property(mscg_build SOURCE_DIR)
|
||||
set(MSCG_INCLUDE_DIRS ${SOURCE_DIR}/src)
|
||||
list(APPEND LAMMPS_DEPS mscg_build)
|
||||
if(NOT LAPACK_FOUND)
|
||||
file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS})
|
||||
add_dependencies(mscg_build linalg)
|
||||
endif()
|
||||
else()
|
||||
find_package(MSCG)
|
||||
if(NOT MSCG_FOUND)
|
||||
message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it")
|
||||
endif()
|
||||
endif()
|
||||
list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
|
||||
include_directories(${MSCG_INCLUDE_DIRS})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,10 @@
|
|||
if(PKG_USER-MOLFILE)
|
||||
set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
|
||||
add_library(molfile INTERFACE)
|
||||
target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
|
||||
# no need to link with -ldl on windows
|
||||
if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
|
||||
target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
|
||||
endif()
|
||||
list(APPEND LAMMPS_LINK_LIBS molfile)
|
||||
endif()
|
||||
|
|
@ -0,0 +1,6 @@
|
|||
if(PKG_USER-NETCDF)
|
||||
find_package(NetCDF REQUIRED)
|
||||
include_directories(${NETCDF_INCLUDE_DIRS})
|
||||
list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES})
|
||||
add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
|
||||
endif()
|
||||
|
|
@ -0,0 +1,76 @@
|
|||
if(PKG_USER-PLUMED)
|
||||
find_package(GSL REQUIRED)
|
||||
set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
|
||||
set(PLUMED_MODE_VALUES static shared runtime)
|
||||
set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
|
||||
validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
|
||||
string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
|
||||
|
||||
find_package(PkgConfig QUIET)
|
||||
set(DOWNLOAD_PLUMED_DEFAULT ON)
|
||||
if(PKG_CONFIG_FOUND)
|
||||
pkg_check_modules(PLUMED QUIET plumed)
|
||||
if(PLUMED_FOUND)
|
||||
set(DOWNLOAD_PLUMED_DEFAULT OFF)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
|
||||
if(DOWNLOAD_PLUMED)
|
||||
if(BUILD_MPI)
|
||||
set(PLUMED_CONFIG_MPI "--enable-mpi")
|
||||
set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER})
|
||||
set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER})
|
||||
else()
|
||||
set(PLUMED_CONFIG_MPI "--disable-mpi")
|
||||
set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER})
|
||||
set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER})
|
||||
endif()
|
||||
if(BUILD_OMP)
|
||||
set(PLUMED_CONFIG_OMP "--enable-openmp")
|
||||
else()
|
||||
set(PLUMED_CONFIG_OMP "--disable-openmp")
|
||||
endif()
|
||||
message(STATUS "PLUMED download requested - we will build our own")
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(plumed_build
|
||||
URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz
|
||||
URL_MD5 c2a7b519e32197a120cdf47e0f194f81
|
||||
BUILD_IN_SOURCE 1
|
||||
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
|
||||
${CONFIGURE_REQUEST_PIC}
|
||||
--enable-modules=all
|
||||
${PLUMED_CONFIG_MPI}
|
||||
${PLUMED_CONFIG_OMP}
|
||||
CXX=${PLUMED_CONFIG_CXX}
|
||||
CC=${PLUMED_CONFIG_CC}
|
||||
)
|
||||
ExternalProject_get_property(plumed_build INSTALL_DIR)
|
||||
set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
|
||||
list(APPEND LAMMPS_DEPS plumed_build)
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
add_definitions(-D__PLUMED_WRAPPER_CXX=1)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
|
||||
elseif(PLUMED_MODE STREQUAL "SHARED")
|
||||
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS})
|
||||
elseif(PLUMED_MODE STREQUAL "RUNTIME")
|
||||
add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
|
||||
endif()
|
||||
set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
|
||||
else()
|
||||
find_package(PkgConfig REQUIRED)
|
||||
pkg_check_modules(PLUMED REQUIRED plumed)
|
||||
if(PLUMED_MODE STREQUAL "STATIC")
|
||||
add_definitions(-D__PLUMED_WRAPPER_CXX=1)
|
||||
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
|
||||
elseif(PLUMED_MODE STREQUAL "SHARED")
|
||||
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
|
||||
elseif(PLUMED_MODE STREQUAL "RUNTIME")
|
||||
add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so)
|
||||
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
|
||||
endif()
|
||||
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})
|
||||
endif()
|
||||
include_directories(${PLUMED_INCLUDE_DIRS})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,6 @@
|
|||
if(PKG_USER-QMMM)
|
||||
message(WARNING "Building QMMM with CMake is still experimental")
|
||||
find_package(QE REQUIRED)
|
||||
include_directories(${QE_INCLUDE_DIRS})
|
||||
list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,4 @@
|
|||
if(PKG_USER-QUIP)
|
||||
find_package(QUIP REQUIRED)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,56 @@
|
|||
if(PKG_USER-SCAFACOS)
|
||||
find_package(GSL REQUIRED)
|
||||
find_package(PkgConfig QUIET)
|
||||
set(DOWNLOAD_SCAFACOS_DEFAULT ON)
|
||||
if(PKG_CONFIG_FOUND)
|
||||
pkg_check_modules(SCAFACOS QUIET scafacos)
|
||||
if(SCAFACOS_FOUND)
|
||||
set(DOWNLOAD_SCAFACOS_DEFAULT OFF)
|
||||
endif()
|
||||
endif()
|
||||
option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
|
||||
if(DOWNLOAD_SCAFACOS)
|
||||
message(STATUS "ScaFaCoS download requested - we will build our own")
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(scafacos_build
|
||||
URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
|
||||
URL_MD5 bd46d74e3296bd8a444d731bb10c1738
|
||||
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
|
||||
--enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
|
||||
--with-internal-fftw --with-internal-pfft
|
||||
--with-internal-pnfft ${CONFIGURE_REQUEST_PIC}
|
||||
FC=${CMAKE_MPI_Fortran_COMPILER}
|
||||
CXX=${CMAKE_MPI_CXX_COMPILER}
|
||||
CC=${CMAKE_MPI_C_COMPILER}
|
||||
F77=
|
||||
)
|
||||
ExternalProject_get_property(scafacos_build INSTALL_DIR)
|
||||
set(SCAFACOS_BUILD_DIR ${INSTALL_DIR})
|
||||
set(SCAFACOS_INCLUDE_DIRS ${SCAFACOS_BUILD_DIR}/include)
|
||||
list(APPEND LAMMPS_DEPS scafacos_build)
|
||||
# list and order from pkg_config file of ScaFaCoS build
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_direct.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_ewald.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fmm.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p2nfft.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p3m.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_near.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_gridsort.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_resort.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_common.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pnfft.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pfft.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3_mpi.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3.a)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${MPI_Fortran_LIBRARIES})
|
||||
list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES})
|
||||
else()
|
||||
find_package(PkgConfig REQUIRED)
|
||||
pkg_check_modules(SCAFACOS REQUIRED scafacos)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_LDFLAGS})
|
||||
endif()
|
||||
include_directories(${SCAFACOS_INCLUDE_DIRS})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,28 @@
|
|||
if(PKG_USER-SMD)
|
||||
find_package(Eigen3 NO_MODULE)
|
||||
if(EIGEN3_FOUND)
|
||||
set(DOWNLOAD_EIGEN3_DEFAULT OFF)
|
||||
else()
|
||||
set(DOWNLOAD_EIGEN3_DEFAULT ON)
|
||||
endif()
|
||||
option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
|
||||
if(DOWNLOAD_EIGEN3)
|
||||
message(STATUS "Eigen3 download requested - we will build our own")
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(Eigen3_build
|
||||
URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
|
||||
URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
)
|
||||
ExternalProject_get_property(Eigen3_build SOURCE_DIR)
|
||||
set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR})
|
||||
list(APPEND LAMMPS_DEPS Eigen3_build)
|
||||
else()
|
||||
find_package(Eigen3 NO_MODULE)
|
||||
mark_as_advanced(Eigen3_DIR)
|
||||
if(NOT EIGEN3_FOUND)
|
||||
message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it")
|
||||
endif()
|
||||
endif()
|
||||
include_directories(${EIGEN3_INCLUDE_DIR})
|
||||
endif()
|
||||
|
|
@ -0,0 +1,6 @@
|
|||
if(PKG_USER-VTK)
|
||||
find_package(VTK REQUIRED NO_MODULE)
|
||||
include(${VTK_USE_FILE})
|
||||
add_definitions(-DLAMMPS_VTK)
|
||||
list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
|
||||
endif()
|
||||
Loading…
Reference in New Issue