Merge branch 'master' of https://www.github.com/lammps/lammps into port-enforce2d-kokkos (3f07adb7) · Commits · 郑智淋 / lammps

.gitignore

+2 −0

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		*~
		*.o
		*.so
		*.lo
		*.cu_o
		*.ptx
		*_ptx.h
		@@ -32,6 +33,7 @@ log.cite
		.Trashes
		ehthumbs.db
		Thumbs.db
		.clang-format

		#cmake
		/build*

README

+11 −4

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		@@ -36,7 +36,14 @@ tools pre- and post-processing tools

		Point your browser at any of these files to get started:

		doc/Manual.html the LAMMPS manual
		doc/Section_intro.html hi-level introduction to LAMMPS
		doc/Section_start.html how to build and use LAMMPS
		doc/Developer.pdf LAMMPS developer guide
		http://lammps.sandia.gov/doc/Manual.html the LAMMPS manual
		http://lammps.sandia.gov/doc/Intro.html hi-level introduction
		http://lammps.sandia.gov/doc/Build.html how to build LAMMPS
		http://lammps.sandia.gov/doc/Run_head.html how to run LAMMPS
		http://lammps.sandia.gov/doc/Developer.pdf LAMMPS developer guide

		You can also create these doc pages locally:

		% cd doc
		% make html # creates HTML pages in doc/html
		% make pdf # creates Manual.pdf and Developer.pdf

cmake/CMakeLists.txt

+18 −4

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		@@ -276,11 +276,14 @@ endif()

		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		find_package(LAPACK)
		if(NOT LAPACK_FOUND)
		find_package(BLAS)
		if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
		enable_language(Fortran)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.[fF])
		add_library(linalg STATIC ${LAPACK_SOURCES})
		set(LAPACK_LIBRARIES linalg)
		else()
		list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
		endif()
		endif()

		@@ -377,6 +380,9 @@ endif()
		if(PKG_LATTE)
		option(DOWNLOAD_LATTE "Download latte (instead of using the system's one)" OFF)
		if(DOWNLOAD_LATTE)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
		endif()
		message(STATUS "LATTE not found - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(latte_build
		@@ -479,6 +485,9 @@ if(PKG_MSCG)
		find_package(GSL REQUIRED)
		option(DOWNLOAD_MSCG "Download latte (instead of using the system's one)" OFF)
		if(DOWNLOAD_MSCG)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
		endif()
		include(ExternalProject)
		if(NOT LAPACK_FOUND)
		set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
		@@ -669,7 +678,9 @@ if(PKG_USER-OMP)
		set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
		${USER-OMP_SOURCES_DIR}/thr_omp.cpp
		${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
		${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp)
		${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp
		${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
		add_definitions(-DLMP_USER_OMP)
		set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")

		# detects styles which have USER-OMP version
		@@ -1002,7 +1013,9 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
		######################################
		set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n")
		set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n")
		foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
		set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
		list(SORT temp_PKG_LIST)
		foreach(PKG ${temp_PKG_LIST})
		if(PKG_${PKG})
		set(temp "${temp} \"${PKG}\",\n")
		endif()
		@@ -1052,6 +1065,7 @@ if(BUILD_EXE)

		set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
		install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
		install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME lmp${LAMMPS_MACHINE}.1)
		if(ENABLE_TESTING)
		add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)
		endif()
		@@ -1121,7 +1135,7 @@ endif()
		# Install potential files in data directory
		###############################################################################
		set(LAMMPS_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)
		install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials DESTINATION ${CMAKE_INSTALL_DATADIR}/lammps/potentials)
		install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials/ DESTINATION ${LAMMPS_POTENTIALS_DIR})

		configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
		configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)

cmake/Modules/StyleHeaderUtils.cmake

+5 −0

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		@@ -48,8 +48,13 @@ function(CreateStyleHeader path filename)
		set(temp "")
		if(ARGC GREATER 2)
		list(REMOVE_AT ARGV 0 1)
		set(header_list)
		foreach(FNAME ${ARGV})
		get_filename_component(FNAME ${FNAME} NAME)
		list(APPEND header_list ${FNAME})
		endforeach()
		list(SORT header_list)
		foreach(FNAME ${header_list})
		set(temp "${temp}#include \"${FNAME}\"\n")
		endforeach()
		endif()

cmake/README.md

+10 −0

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		@@ -275,6 +275,16 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>BUILD_EXE</code></td>
		<td>control whether to build LAMMPS executable</td>
		<td>
		<dl>
		<dt><code>on</code> (default)</dt>
		<dt><code>off</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>BUILD_SHARED_LIBS</code></td>
		<td>control whether to build LAMMPS as a shared-library</td>

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