added USER-QUIP (fa0f8a9e) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+24 −20

Original line number	Diff line number	Diff line
		@@ -47,7 +47,7 @@ set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
		USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
		USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
		USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
		USER-SMTBQ USER-SPH USER-TALLY USER-VTK)
		USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP)
		foreach(PKG ${PACKAGES})
		option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
		endforeach()
		@@ -71,6 +71,23 @@ pkg_depends(USER-LB MPI)
		pkg_depends(USER-MISC MANYBODY)
		pkg_depends(USER-PHONON KSPACE)

		if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP)
		enable_language(Fortran)
		endif()

		if(ENABLE_KOKKOS OR ENABLE_MSCG)
		# starting with CMake 3.1 this is all you have to do to enforce C++11
		set(CMAKE_CXX_STANDARD 11) # C++11...
		set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
		set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
		endif()

		if(ENABLE_USER-OMP OR ENABLE_KOKKOS)
		find_package(OpenMP REQUIRED)
		set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
		endif()

		if(ENABLE_KSPACE)
		find_package(FFTW3)
		if(FFTW3_FOUND)
		@@ -95,7 +112,7 @@ if(ENABLE_KOKKOS)
		list(APPEND LAMMPS_LINK_LIBS kokkos)
		endif()

		if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD)
		if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
		find_package(LAPACK REQUIRED)
		list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES})
		#TODO use lib/lapack
		@@ -151,6 +168,11 @@ if(ENABLE_USER-SMD)
		include_directories(${EIGEN3_INCLUDE_DIR})
		endif()

		if(ENABLE_USER-QUIP)
		find_package(QUIP REQUIRED)
		list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		########################################################################
		# Basic system tests (standard libraries, headers, functions, types) #
		########################################################################
		@@ -208,24 +230,6 @@ foreach(PKG ${PACKAGES})
		endif()
		endforeach()

		if(ENABLE_REAX OR ENABLE_MEAM)
		enable_language(Fortran)
		endif()


		if(ENABLE_KOKKOS OR ENABLE_MSCG)
		# starting with CMake 3.1 this is all you have to do to enforce C++11
		set(CMAKE_CXX_STANDARD 11) # C++11...
		set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
		set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
		endif()

		if(ENABLE_USER-OMP OR ENABLE_KOKKOS)
		find_package(OpenMP REQUIRED)
		set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
		endif()

		foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
		USER-MOLFILE)
		if(ENABLE_${SIMPLE_LIB})

cmake/Modules/FindQUIP.cmake

0 → 100644

+18 −0

Original line number	Diff line number	Diff line
		# - 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)

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