Update handling of USER-QMMM package in CMake scripts. minor cosmetic changes (5a8eaed1) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+10 −11

Original line number	Diff line number	Diff line
		@@ -36,7 +36,6 @@ get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
		include(PreventInSourceBuilds)

		if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
		#release comes with -O3 by default
		set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
		endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
		string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
		@@ -420,7 +419,7 @@ endforeach()
		##############################################
		# add lib sources of (simple) enabled packages
		############################################
		foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-QMMM)
		foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)
		if(PKG_${SIMPLE_LIB})
		string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
		string(TOLOWER "${PKG_LIB}" PKG_LIB)
		@@ -682,7 +681,7 @@ endforeach()

		get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)
		include(FeatureSummary)
		feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND)
		feature_summary(DESCRIPTION "The following tools and libraries have been found and configured:" WHAT PACKAGES_FOUND)
		message(STATUS "<<< Build configuration >>>
		Build type ${CMAKE_BUILD_TYPE}
		Install path ${CMAKE_INSTALL_PREFIX}
		@@ -702,7 +701,7 @@ if (${_index} GREATER -1)
		endif()
		list (FIND LANGUAGES "C" _index)
		if (${_index} GREATER -1)
		message(STATUS "C Compiler ${CMAKE_C_COMPILER}
		message(STATUS "C compiler ${CMAKE_C_COMPILER}
		Type ${CMAKE_C_COMPILER_ID}
		Version ${CMAKE_C_COMPILER_VERSION}
		C Flags ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
		@@ -712,22 +711,22 @@ if(CMAKE_EXE_LINKER_FLAGS)
		Executable ${CMAKE_EXE_LINKER_FLAGS}")
		endif()
		if(BUILD_SHARED_LIBS)
		message(STATUS "Shared libraries ${CMAKE_SHARED_LINKER_FLAGS}")
		message(STATUS "Shared library flags: ${CMAKE_SHARED_LINKER_FLAGS}")
		else()
		message(STATUS "Static libraries ${CMAKE_STATIC_LINKER_FLAGS}")
		message(STATUS "Static library flags: ${CMAKE_STATIC_LINKER_FLAGS}")
		endif()
		message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")
		if(BUILD_MPI)
		message(STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")
		message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")
		endif()
		if(PKG_GPU)
		message(STATUS "GPU Api: ${GPU_API}")
		message(STATUS "GPU API: ${GPU_API}")
		if(GPU_API STREQUAL "CUDA")
		message(STATUS "GPU Arch: ${GPU_ARCH}")
		message(STATUS "GPU architecture: ${GPU_ARCH}")
		elseif(GPU_API STREQUAL "OPENCL")
		message(STATUS "OCL Tune: ${OCL_TUNE}")
		message(STATUS "OpenCL parameter tuning: ${OCL_TUNE}")
		endif()
		message(STATUS "GPU Precision: ${GPU_PREC}")
		message(STATUS "GPU precision: ${GPU_PREC}")
		endif()
		if(PKG_KOKKOS)
		message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")

cmake/Modules/FindQE.cmake

deleted100644 → 0

+0 −29

Original line number	Diff line number	Diff line
		# - 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)

cmake/Modules/Packages/USER-QMMM.cmake

+9 −5

Original line number	Diff line number	Diff line
		if(PKG_USER-QMMM)
		enable_language(Fortran)
		enable_language(C)

		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})
		if(NOT BUILD_LIB)
		message(FATAL_ERROR "Building a QM/MM executable with USER-QMMM requires BUILD_LIB=yes")
		endif()
		if(NOT BUILD_SHARED_LIBS)
		message(WARNING "It is recommended to use BUILD_SHARED_LIBS=yes with USER-QMMM")
		endif()
		add_library(qmmm STATIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm/libqmmm.c)
		list(APPEND LAMMPS_LINK_LIBS qmmm)
		target_include_directories(qmmm PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm)
		endif()

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