Merge branch 'master' into omp4-compat (0fa6472c) · Commits · 郑智淋 / lammps

.gitignore

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		@@ -9,6 +9,7 @@
		*.d
		*.x
		*.exe
		*.sif
		*.dll
		*.pyc
		__pycache__

cmake/CMakeLists.txt

+198 −207

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cmake/FindLAMMPS.cmake.in

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		# - Find liblammps
		# Find the native liblammps headers and libraries.
		#
		# The following variables will set:
		# LAMMPS_INCLUDE_DIRS - where to find lammps/library.h, etc.
		# LAMMPS_LIBRARIES - List of libraries when using lammps.
		# LAMMPS_API_DEFINES - lammps library api defines
		# LAMMPS_VERSION - lammps library version
		# LAMMPS_FOUND - True if liblammps found.
		#
		# In addition a LAMMPS::LAMMPS imported target is getting created.
		#
		# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		# http://lammps.sandia.gov, Sandia National Laboratories
		# Steve Plimpton, sjplimp@sandia.gov
		#
		# Copyright (2003) Sandia Corporation. Under the terms of Contract
		# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		# certain rights in this software. This software is distributed under
		# the GNU General Public License.
		#
		# See the README file in the top-level LAMMPS directory.
		#

		find_package(PkgConfig)

		pkg_check_modules(PC_LAMMPS liblammps@LAMMPS_LIB_SUFFIX@)
		find_path(LAMMPS_INCLUDE_DIR lammps/library.h HINTS ${PC_LAMMPS_INCLUDE_DIRS} @CMAKE_INSTALL_FULL_INCLUDEDIR@)

		set(LAMMPS_VERSION @LAMMPS_VERSION@)
		set(LAMMPS_API_DEFINES @LAMMPS_API_DEFINES@)

		find_library(LAMMPS_LIBRARY NAMES lammps@LAMMPS_LIB_SUFFIX@ HINTS ${PC_LAMMPS_LIBRARY_DIRS} @CMAKE_INSTALL_FULL_LIBDIR@)

		set(LAMMPS_INCLUDE_DIRS "${LAMMPS_INCLUDE_DIR}")
		set(LAMMPS_LIBRARIES "${LAMMPS_LIBRARY}")

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set LAMMPS_FOUND to TRUE
		# if all listed variables are TRUE
		find_package_handle_standard_args(LAMMPS REQUIRED_VARS LAMMPS_LIBRARY LAMMPS_INCLUDE_DIR VERSION_VAR LAMMPS_VERSION)

		mark_as_advanced(LAMMPS_INCLUDE_DIR LAMMPS_LIBRARY)

		if(LAMMPS_FOUND AND NOT TARGET LAMMPS::LAMMPS)
		add_library(LAMMPS::LAMMPS UNKNOWN IMPORTED)
		set_target_properties(LAMMPS::LAMMPS PROPERTIES IMPORTED_LOCATION "${LAMMPS_LIBRARY}" INTERFACE_INCLUDE_DIRECTORIES "${LAMMPS_INCLUDE_DIR}" INTERFACE_COMPILE_DEFINITIONS "${LAMMPS_API_DEFINES}")
		endif()

cmake/LAMMPSConfig.cmake.in

0 → 100644

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		include(CMakeFindDependencyMacro)
		if(@BUILD_MPI@)
		find_dependency(MPI REQUIRED CXX)
		endif()
		if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3")
		if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3)
		add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)
		set_target_properties(FFTW3::FFTW3 PROPERTIES
		IMPORTED_LINK_INTERFACE_LANGUAGES "C"
		IMPORTED_LOCATION "@FFTW3_LIBRARY@"
		INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_INCLUDE_DIRS@")
		endif()
		if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F)
		add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED)
		set_target_properties(FFTW3F::FFTW3F PROPERTIES
		IMPORTED_LINK_INTERFACE_LANGUAGES "C"
		IMPORTED_LOCATION "@FFTW3F_LIBRARY@"
		INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@")
		endif()
		endif()
		if(NOT @BUILD_SHARED_LIBS@)
		if(@WITH_JPEG@)
		find_dependency(JPEG REQUIRED)
		endif()
		if(@WITH_PNG@)
		find_dependency(PNG REQUIRED)
		find_dependency(ZLIB REQUIRED)
		endif()
		if(@PKG_KIM@ AND NOT @DOWNLOAD_KIM@)
		find_dependency(PkgConfig REQUIRED)
		pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=@KIM-API_MIN_VERSION@)
		if(@CURL_FOUND@)
		find_dependency(CURL REQUIRED)
		endif()
		endif()
		if(@PKG_USER-SMD@ AND NOT @DOWNLOAD_EIGEN3@)
		find_dependency(Eigen3 NO_MODULE REQUIRED)
		endif()
		if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@)
		if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP)
		add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)
		set_target_properties(FFTW3::FFTW3_OMP PROPERTIES
		IMPORTED_LINK_INTERFACE_LANGUAGES "C"
		IMPORTED_LOCATION "@FFTW3_OMP_LIBRARY@"
		INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_OMP_INCLUDE_DIRS@")
		endif()
		if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F_OMP)
		add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED)
		set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES
		IMPORTED_LINK_INTERFACE_LANGUAGES "C"
		IMPORTED_LOCATION "@FFTW3F_OMP_LIBRARY@"
		INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@")
		endif()
		endif()
		if(@PKG_USER-SCAFACOS@ AND NOT @DOWNLOAD_SCAFACOS@)
		find_dependency(PkgConfig REQUIRED)
		pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)
		endif()
		if(@PKG_PYTHON@ AND NOT CMAKE_VERSION VERSION_LESS 3.12)
		find_package(Python REQUIRED COMPONENTS Development)
		endif()
		if(@PKG_COMPRESS@)
		find_dependency(ZLIB REQUIRED)
		endif()
		if(@PKG_KOKKOS@)
		if(@EXTERNAL_KOKKOS@)
		find_dependency(Kokkos 3 REQUIRED)
		endif()
		endif()
		if(@PKG_VORONOI@ AND NOT @DOWNLOAD_VORO@)
		if(NOT TARGET VORO::VORO)
		add_library(VORO::VORO UNKNOWN IMPORTED)
		set_target_properties(VORO::VORO PROPERTIES
		IMPORTED_LOCATION "@VORO_LIBRARY@"
		INTERFACE_INCLUDE_DIRECTORIES "@VORO_INCLUDE_DIR@")
		endif()
		endif()
		if(@PKG_USER-INTEL@)
		if(@INTEL_LRT_MODE@ STREQUAL "THREADS")
		find_dependency(Threads REQUIRED)
		endif()
		if(@TBB_MALLOC_FOUND@)
		if(NOT TARGET TBB::TBB_MALLOC)
		add_library(TBB::TBB_MALLOC UNKNOWN IMPORTED)
		set_target_properties(TBB::TBB_MALLOC PROPERTIES
		IMPORTED_LOCATION "@TBB_MALLOC_LIBRARY@"
		INTERFACE_INCLUDE_DIRECTORIES "@TBB_MALLOC_INCLUDE_DIR@")
		endif()
		endif()
		endif()
		endif()
		include("${CMAKE_CURRENT_LIST_DIR}/LAMMPS_Targets.cmake")

cmake/Modules/FindFFTW3.cmake

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		@@ -14,14 +14,34 @@ find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS})
		find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS})
		find_library(FFTW3_OMP_LIBRARY NAMES fftw3_omp HINTS ${PC_FFTW3_LIBRARY_DIRS})

		set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR})
		set(FFTW3_LIBRARIES ${FFTW3_LIBRARY})
		set(FFTW3_OMP_LIBRARIES ${FFTW3_OMP_LIBRARY})

		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)

		# Copy the results to the output variables and target.
		if(FFTW3_FOUND)
		set(FFTW3_LIBRARIES ${FFTW3_LIBRARY} )
		set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR} )

		if(NOT TARGET FFTW3::FFTW3)
		add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)
		set_target_properties(FFTW3::FFTW3 PROPERTIES
		IMPORTED_LINK_INTERFACE_LANGUAGES "C"
		IMPORTED_LOCATION "${FFTW3_LIBRARY}"
		INTERFACE_INCLUDE_DIRECTORIES "${FFTW3_INCLUDE_DIRS}")
		endif()
		if(FFTW3_OMP_LIBRARY)
		set(FFTW3_OMP_LIBRARIES ${FFTW3_OMP_LIBRARY})
		if(NOT TARGET FFTW3::FFTW3_OMP)
		add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)
		set_target_properties(FFTW3::FFTW3_OMP PROPERTIES
		IMPORTED_LINK_INTERFACE_LANGUAGES "C"
		IMPORTED_LOCATION "${FFTW3_OMP_LIBRARY}"
		INTERFACE_INCLUDE_DIRECTORIES "${FFTW3_INCLUDE_DIRS}")
		endif()
		endif()
		endif()

		mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY FFTW3_OMP_LIBRARY)

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