77 lines
4.2 KiB
CMake
77 lines
4.2 KiB
CMake
enable_language(Fortran)
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find_package(QUIP QUIET)
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if(QUIP_FOUND)
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set(DOWNLOAD_QUIP_DEFAULT OFF)
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else()
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set(DOWNLOAD_QUIP_DEFAULT ON)
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endif()
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option(DOWNLOAD_QUIP "Download the QUIP library instead of using an already installed one" ${DOWNLOAD_QUIP_DEFAULT})
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if(DOWNLOAD_QUIP)
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string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
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set(temp "F77 = ${CMAKE_Fortran_COMPILER}\nF90 = ${CMAKE_Fortran_COMPILER}\nF95 = ${CMAKE_Fortran_COMPILER}\n")
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set(temp "${temp}CC=${CMAKE_C_COMPILER}\nCPLUSPLUS=${CMAKE_CXX_COMPILER}\nLINKER=${CMAKE_Fortran_COMPILER}\n")
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if(CMAKE_Fortran_COMPILER_ID STREQUAL Intel)
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set(temp "${temp}FPP=${CMAKE_Fortran_COMPILER} -E\nOPTIM=${CMAKE_Fortran_FLAGS_${BTYPE}}\n")
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set(temp "${temp}DEFINES += -DGETARG_F2003 -DFORTRAN_UNDERSCORE\n")
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set(temp "${temp}F95FLAGS += -fpp -free -fPIC\n")
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set(temp "${temp}F77FLAGS += -fpp -fixed -fPIC\n")
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set(temp "${temp}F95_PRE_FILENAME_FLAG = -Tf\n")
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elseif(CMAKE_Fortran_COMPILER_ID STREQUAL GNU)
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# quip library uses GNU fortran extensions. If any more restrictive standards are set, reset them
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string(REGEX REPLACE -std=f[0-9]+ -std=gnu _fopt "${CMAKE_Fortran_FLAGS_${BTYPE}}")
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set(temp "${temp}FPP=${CMAKE_Fortran_COMPILER} -E -x f95-cpp-input\nOPTIM=${_fopt} -fmax-stack-var-size=6553600\n")
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set(temp "${temp}DEFINES += -DGETARG_F2003 -DGETENV_F2003 -DGFORTRAN -DFORTRAN_UNDERSCORE\n")
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set(temp "${temp}F95FLAGS += -x f95-cpp-input -ffree-line-length-none -ffree-form -fno-second-underscore -fPIC\n")
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set(temp "${temp}F77FLAGS += -x f77-cpp-input -fno-second-underscore -fPIC\n")
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else()
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message(FATAL_ERROR "The ${CMAKE_Fortran_COMPILER_ID} Fortran compiler is not (yet) supported for building QUIP")
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endif()
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set(temp "${temp}CFLAGS += -fPIC -Wno-return-mismatch \nCPLUSPLUSFLAGS += -fPIC -Wno-return-mismatch\nAR_ADD=src\n")
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set(temp "${temp}MATH_LINKOPTS=")
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foreach(flag ${BLAS_LIBRARIES})
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set(temp "${temp} ${flag}")
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endforeach()
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foreach(flag ${LAPACK_LIBRARIES})
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set(temp "${temp} ${flag}")
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endforeach()
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# Fix cmake crashing when MATH_LINKOPTS not set, required for e.g. recent Cray Programming Environment
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set(temp "${temp} -L/_DUMMY_PATH_\n")
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set(temp "${temp}PYTHON=python\nPIP=pip\nEXTRA_LINKOPTS=\n")
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set(temp "${temp}HAVE_CP2K=0\nHAVE_VASP=0\nHAVE_TB=0\nHAVE_PRECON=1\nHAVE_LOTF=0\nHAVE_ONIOM=0\n")
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set(temp "${temp}HAVE_LOCAL_E_MIX=0\nHAVE_QC=0\nHAVE_GAP=1\nHAVE_DESCRIPTORS_NONCOMMERCIAL=1\n")
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set(temp "${temp}HAVE_TURBOGAP=0\nHAVE_QR=1\nHAVE_THIRDPARTY=0\nHAVE_FX=0\nHAVE_SCME=0\nHAVE_MTP=0\n")
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set(temp "${temp}HAVE_MBD=0\nHAVE_TTM_NF=0\nHAVE_CH4=0\nHAVE_NETCDF4=0\nHAVE_MDCORE=0\nHAVE_ASAP=0\n")
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set(temp "${temp}HAVE_CGAL=0\nHAVE_METIS=0\nHAVE_LMTO_TBE=0\nHAVE_SCALAPACK=0\n")
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file(WRITE ${CMAKE_BINARY_DIR}/quip.config "${temp}")
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message(STATUS "QUIP download via git requested - we will build our own")
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set(CMAKE_EP_GIT_REMOTE_UPDATE_STRATEGY CHECKOUT)
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# QUIP has no releases (except for a tag marking the end of Python 2 support). We use the current "public" branch
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# The LAMMPS interface wrapper has a compatibility constant that is being checked at runtime.
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include(ExternalProject)
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ExternalProject_Add(quip_build
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GIT_REPOSITORY "https://github.com/libAtoms/QUIP/"
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GIT_TAG origin/public
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GIT_SHALLOW YES
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GIT_PROGRESS YES
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GIT_SUBMODULES "src/fox;src/GAP"
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PATCH_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/quip.config <SOURCE_DIR>/arch/Makefile.lammps
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CONFIGURE_COMMAND env QUIP_ARCH=lammps make config
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BUILD_COMMAND env QUIP_ARCH=lammps make -j1 libquip
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INSTALL_COMMAND ""
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BUILD_IN_SOURCE YES
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BUILD_BYPRODUCTS <SOURCE_DIR>/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}
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)
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ExternalProject_get_property(quip_build SOURCE_DIR)
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add_library(LAMMPS::QUIP UNKNOWN IMPORTED)
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set_target_properties(LAMMPS::QUIP PROPERTIES
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IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}"
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INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
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target_link_libraries(lammps PRIVATE LAMMPS::QUIP)
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add_dependencies(LAMMPS::QUIP quip_build)
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else()
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find_package(QUIP REQUIRED)
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target_link_libraries(lammps PRIVATE QUIP::QUIP ${LAPACK_LIBRARIES})
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endif()
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