Merge pull request #57 from ellio167/add-kim-query (d5074b39) · Commits · 郑智淋 / lammps

doc/src/kim_query.txt

+1 −2

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		@@ -18,7 +18,7 @@ web_query_flags = a series of keyword=value pairs that represent the web query;

		[Examples:]

		kim_query latconst get_test_result test=TE_156715955670_004 model=MO_800509458712_001 &
		kim_query latconst get_test_result test=TE_156715955670 model=MO_800509458712 &
		prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre

		[Description:]
		@@ -43,4 +43,3 @@ See the "Build package"_Build_package.html doc page for more info.
		[Related commands:]

		"pair_style kim"_pair_kim.html, "variable"_variable.html

+1 −1

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		@@ -6,6 +6,6 @@

		units metal
		info variables out log
		kim_query latconst get_test_result test=TE_156715955670_004 species=["Al"] model=MO_800509458712_001 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
		kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
		info variables out log
		lattice fcc ${latconst}

+6 −6

Original line number	Diff line number	Diff line
		LAMMPS (16 Aug 2018)
		LAMMPS (28 Feb 2019)

		# example for performing a query to the OpenKIM test database to retrieve
		# a parameter to be used in the input. here it requests the aluminium
		@@ -9,26 +9,26 @@ units metal
		info variables out log

		Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
		Printed on Mon Aug 20 18:44:24 2018
		Printed on Fri Mar 22 20:00:56 2019


		Variable information:

		Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info

		kim_query latconst get_test_result test=TE_156715955670_004 species=["Al"] model=MO_800509458712_001 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
		kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
		info variables out log

		Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
		Printed on Mon Aug 20 18:44:24 2018
		Printed on Fri Mar 22 20:00:57 2019


		Variable information:
		Variable[ 0]: latconst , style = string , def = 4.0320827961
		Variable[ 0]: latconst , style = string , def = 4.03208274841

		Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info

		lattice fcc ${latconst}
		lattice fcc 4.0320827961
		lattice fcc 4.03208274841
		Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
		Total wall time: 0:00:00

+2 −2

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		@@ -52,7 +52,7 @@
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
		Designed for use with the kim-api-v2-2.0.0 (and newer) package
		------------------------------------------------------------------------- */

		#include <mpi.h>

+1 −1

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		@@ -51,7 +51,7 @@
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
		Designed for use with the kim-api-v2-2.0.0 (and newer) package
		------------------------------------------------------------------------- */

		#ifdef COMMAND_CLASS