Merge branch 'master' into collected-small-changes (74e8505a) · Commits · 郑智淋 / lammps

cmake/LAMMPSConfig.cmake.in

+2 −2

Original line number	Diff line number	Diff line
		@@ -20,8 +20,8 @@ if(NOT @BUILD_SHARED_LIBS@)
		find_dependency(ZLIB REQUIRED)
		endif()
		if(@PKG_KIM@)
		find_package(KIM-API @KIM-API_MIN_VERSION@ CONFIG REQUIRED)
		add_kim_api_imported_library()
		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()

cmake/Modules/Packages/KIM.cmake

+16 −10

Original line number	Diff line number	Diff line
		# CMake configuration for KIM package
		set(KIM-API_MIN_VERSION 2.1.3)
		find_package(CURL)
		if(CURL_FOUND)
		if(CMAKE_VERSION VERSION_LESS 3.12)
		target_include_directories(lammps PRIVATE ${CURL_INCLUDE_DIRS})
		target_link_libraries(lammps PRIVATE ${CURL_LIBRARIES})
		else()
		target_link_libraries(lammps PRIVATE CURL::libcurl)
		endif()
		target_compile_definitions(lammps PRIVATE -DLMP_KIM_CURL)
		set(LMP_DEBUG_CURL OFF CACHE STRING "Set libcurl verbose mode on/off. If on, it displays a lot of verbose information about its operations.")
		mark_as_advanced(LMP_DEBUG_CURL)
		@@ -15,11 +19,13 @@ if(CURL_FOUND)
		target_compile_definitions(lammps PRIVATE -DLMP_NO_SSL_CHECK)
		endif()
		endif()
		find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG)
		find_package(PkgConfig QUIET)
		set(DOWNLOAD_KIM_DEFAULT ON)
		if(PKG_CONFIG_FOUND)
		pkg_check_modules(KIM-API QUIET libkim-api>=${KIM-API_MIN_VERSION})
		if(KIM-API_FOUND)
		set(DOWNLOAD_KIM_DEFAULT OFF)
		else()
		set(DOWNLOAD_KIM_DEFAULT ON)
		endif()
		endif()
		option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
		if(DOWNLOAD_KIM)
		@@ -54,7 +60,7 @@ if(DOWNLOAD_KIM)
		install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
		endif()
		else()
		find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED)
		add_kim_api_imported_library()
		target_link_libraries(lammps PRIVATE kim-api)
		find_package(PkgConfig REQUIRED)
		pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})
		target_link_libraries(lammps PRIVATE PkgConfig::KIM-API)
		endif()

doc/src/change_box.rst

+6 −0

Original line number	Diff line number	Diff line
		@@ -299,6 +299,12 @@ match what is stored in the restart file. So if you wish to change
		them, you should use the change_box command after the read_restart
		command.

		.. note::

		Changing a periodic boundary to a non-periodic one will also
		cause the image flag for that dimension to be reset to 0 for
		all atoms. LAMMPS will print a warning message, if that happens.

		----------

		The ortho and triclinic keywords convert the simulation box to be

doc/src/compute_orientorder_atom.rst

+27 −0

Original line number	Diff line number	Diff line
		@@ -3,6 +3,9 @@
		compute orientorder/atom command
		================================

		compute orientorder/atom/kk command
		=======================

		Syntax
		""""""

		@@ -128,6 +131,30 @@ too frequently.
		:doc:`special_bonds <special_bonds>` command that includes all pairs in
		the neighbor list.

		----------


		Styles with a gpu\ , intel\ , kk\ , omp\ , or opt suffix are
		functionally the same as the corresponding style without the suffix.
		They have been optimized to run faster, depending on your available
		hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc
		page. The accelerated styles take the same arguments and should
		produce the same results, except for round-off and precision issues.

		These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
		USER-OMP and OPT packages, respectively. They are only enabled if
		LAMMPS was built with those packages. See the :doc:`Build package <Build_package>` doc page for more info.

		You can specify the accelerated styles explicitly in your input script
		by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the
		:doc:`suffix <suffix>` command in your input script.

		See the :doc:`Speed packages <Speed_packages>` doc page for more
		instructions on how to use the accelerated styles effectively.


		----------

		Output info:

		This compute calculates a per-atom array with nlvalues columns,

lib/gpu/lal_atom.cu

+1 −1

Original line number	Diff line number	Diff line
		@@ -11,7 +11,7 @@
		//
		// begin :
		// email : brownw@ornl.gov
		// ***************************************************************************/
		// ***************************************************************************

		#if defined(NV_KERNEL) \|\| defined(USE_HIP)
		#include "lal_preprocessor.h"

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