Merge branch 'master' of https://www.github.com/lammps/lammps into port-enforce2d-kokkos (c1dffe40) · Commits · 郑智淋 / lammps

.github/CODEOWNERS

+14 −0

Original line number	Diff line number	Diff line
		@@ -16,6 +16,8 @@ src/COMPRESS/* @akohlmey
		src/GPU/* @ndtrung81
		src/KOKKOS/* @stanmoore1
		src/KIM/* @ellio167
		src/LATTE/* @cnegre
		src/SPIN/* @julient31
		src/USER-CGDNA/* @ohenrich
		src/USER-CGSDK/* @akohlmey
		src/USER-COLVARS/* @giacomofiorin
		@@ -43,3 +45,15 @@ src/USER-MISC/_grem. @dstelter92

		# tools
		tools/msi2lmp/* @akohlmey
		tools/emacs/* @HaoZeke

		# cmake
		cmake/* @junghans @rbberger

		# python
		python/* @rbberger

		# docs
		doc/utils// @rbberger
		doc/Makefile @rbberger
		doc/README @rbberger

README

+1 −1

Original line number	Diff line number	Diff line
		@@ -25,7 +25,7 @@ The LAMMPS distribution includes the following files and directories:
		README this file
		LICENSE the GNU General Public License (GPL)
		bench benchmark problems
		couple code coupling examples using LAMMPS as a library
		cmake CMake build system
		doc documentation
		examples simple test problems
		lib libraries LAMMPS can be linked with

cmake/CMakeLists.txt

+370 −118

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cmake/Modules/FindMSCG.cmake

0 → 100644

+22 −0

Original line number	Diff line number	Diff line
		# - Find mscg
		# Find the native MSCG headers and libraries.
		#
		# MSCG_INCLUDE_DIRS - where to find mscg.h, etc.
		# MSCG_LIBRARIES - List of libraries when using mscg.
		# MSCG_FOUND - True if mscg found.
		#

		find_path(MSCG_INCLUDE_DIR mscg.h PATH_SUFFIXES mscg)

		find_library(MSCG_LIBRARY NAMES mscg)

		set(MSCG_LIBRARIES ${MSCG_LIBRARY})
		set(MSCG_INCLUDE_DIRS ${MSCG_INCLUDE_DIR})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set MSCG_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(MSCG DEFAULT_MSG MSCG_LIBRARY MSCG_INCLUDE_DIR)

		mark_as_advanced(MSCG_INCLUDE_DIR MSCG_LIBRARY )

cmake/Modules/StyleHeaderUtils.cmake

+21 −36

Original line number	Diff line number	Diff line
		@@ -45,14 +45,10 @@ function(FindStyleHeadersExt path style_class extension headers sources)
		endfunction(FindStyleHeadersExt)

		function(CreateStyleHeader path filename)
		math(EXPR N "${ARGC}-2")

		set(temp "")
		if(N GREATER 0)
		math(EXPR ARG_END "${ARGC}-1")

		foreach(IDX RANGE 2 ${ARG_END})
		list(GET ARGV ${IDX} FNAME)
		if(ARGC GREATER 2)
		list(REMOVE_AT ARGV 0 1)
		foreach(FNAME ${ARGV})
		get_filename_component(FNAME ${FNAME} NAME)
		set(temp "${temp}#include \"${FNAME}\"\n")
		endforeach()
		@@ -107,35 +103,6 @@ function(RegisterStyles search_path)
		FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain
		endfunction(RegisterStyles)

		function(RemovePackageHeader headers pkg_header)
		get_property(hlist GLOBAL PROPERTY ${headers})
		list(REMOVE_ITEM hlist ${pkg_header})
		set_property(GLOBAL PROPERTY ${headers} "${hlist}")
		endfunction(RemovePackageHeader)

		function(DetectAndRemovePackageHeader fname)
		RemovePackageHeader(ANGLE ${fname})
		RemovePackageHeader(ATOM_VEC ${fname})
		RemovePackageHeader(BODY ${fname})
		RemovePackageHeader(BOND ${fname})
		RemovePackageHeader(COMMAND ${fname})
		RemovePackageHeader(COMPUTE ${fname})
		RemovePackageHeader(DIHEDRAL ${fname})
		RemovePackageHeader(DUMP ${fname})
		RemovePackageHeader(FIX ${fname})
		RemovePackageHeader(IMPROPER ${fname})
		RemovePackageHeader(INTEGRATE ${fname})
		RemovePackageHeader(KSPACE ${fname})
		RemovePackageHeader(MINIMIZE ${fname})
		RemovePackageHeader(NBIN ${fname})
		RemovePackageHeader(NPAIR ${fname})
		RemovePackageHeader(NSTENCIL ${fname})
		RemovePackageHeader(NTOPO ${fname})
		RemovePackageHeader(PAIR ${fname})
		RemovePackageHeader(READER ${fname})
		RemovePackageHeader(REGION ${fname})
		endfunction(DetectAndRemovePackageHeader)

		function(RegisterStylesExt search_path extension sources)
		FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources})
		FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources})
		@@ -181,3 +148,21 @@ function(GenerateStyleHeaders output_path)
		GenerateStyleHeader(${output_path} READER reader ) # read_dump
		GenerateStyleHeader(${output_path} REGION region ) # domain
		endfunction(GenerateStyleHeaders)

		function(DetectBuildSystemConflict lammps_src_dir)
		if(ARGC GREATER 1)
		list(REMOVE_AT ARGV 0)
		foreach(SRC_FILE ${ARGV})
		get_filename_component(FILENAME ${SRC_FILE} NAME)
		if(EXISTS ${lammps_src_dir}/${FILENAME})
		message(FATAL_ERROR "\n########################################################################\n"
		"Found package(s) installed by the make-based build system\n"
		"\n"
		"Please run\n"
		"make -C ${lammps_src_dir} no-all purge\n"
		"to uninstall\n"
		"########################################################################")
		endif()
		endforeach()
		endif()
		endfunction(DetectBuildSystemConflict)

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