Merge pull request #1371 from akohlmey/add-kim-query (5d54e888) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

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		@@ -670,6 +670,12 @@ if(PKG_USER-VTK)
		endif()

		if(PKG_KIM)
		find_package(CURL)
		if(CURL_FOUND)
		include_directories(${CURL_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
		add_definitions(-DLMP_KIM_CURL)
		endif()
		option(DOWNLOAD_KIM "Download KIM-API v2 from OpenKIM instead of using an already installed one" OFF)
		if(DOWNLOAD_KIM)
		message(STATUS "KIM-API v2 download requested - we will build our own")

+8 −6

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		@@ -169,16 +169,18 @@ used to build the GPU library.

		KIM package :h4,link(kim)

		To build with this package, the KIM library must be downloaded and
		built on your system. It must include the KIM models that you want to
		use with LAMMPS.
		To build with this package, the KIM library with API v2 must be downloaded
		and built on your system. It must include the KIM models that you want to
		use with LAMMPS. If you want to use the "kim_query"_kim_query.html
		command, you also need to have libcurl installed with the matching
		development headers and the curl-config tool.

		Note that in LAMMPS lingo, a KIM model driver is a pair style
		(e.g. EAM or Tersoff). A KIM model is a pair style for a particular
		element or alloy and set of parameters, e.g. EAM for Cu with a
		specific EAM potential file. Also note that installing the KIM API
		library with all its models, may take around 30 min to build. Of
		course you only need to do that once.
		specific EAM potential file. Also note that downloading and installing
		the KIM API library with all its models, may take a long time (10s of
		minutes to hours) to build. Of course you only need to do that once.

		See the list of KIM model drivers here:
		https://openkim.org/browse/model-drivers/alphabetical

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		@@ -68,6 +68,7 @@ An alphabetic list of all general LAMMPS commands.
		"improper_style"_improper_style.html,
		"include"_include.html,
		"jump"_jump.html,
		"kim_query"_kim_query.html,
		"kspace_modify"_kspace_modify.html,
		"kspace_style"_kspace_style.html,
		"label"_label.html,

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		@@ -341,6 +341,8 @@ KIM package :link(PKG-KIM),h4
		A "pair_style kim"_pair_kim.html command which is a wrapper on the
		Knowledge Base for Interatomic Models (KIM) repository of interatomic
		potentials, enabling any of them to be used in LAMMPS simulations.
		Also a "kim_query"_kim_query.html command, which allows to query
		the OpenKIM database for stored properties.

		To use this package you must have the KIM library available on your
		system.

+1 −0