integrate new kim_query command into the documentation environment
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@ -171,7 +171,9 @@ KIM package :h4,link(kim)
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To build with this package, the KIM library must be downloaded and
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built on your system. It must include the KIM models that you want to
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use with LAMMPS.
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use with LAMMPS. If you want to use the "kim_query"_kim_query.html
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command, you also need to have libcurl installed with the matching
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development headers and the curl-config tool.
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Note that in LAMMPS lingo, a KIM model driver is a pair style
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(e.g. EAM or Tersoff). A KIM model is a pair style for a particular
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@ -341,6 +341,8 @@ KIM package :link(PKG-KIM),h4
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A "pair_style kim"_pair_kim.html command which is a wrapper on the
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Knowledge Base for Interatomic Models (KIM) repository of interatomic
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potentials, enabling any of them to be used in LAMMPS simulations.
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Also a "kim_query"_kim_query.html command, which allows to query
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the OpenKIM database for stored properties.
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To use this package you must have the KIM library available on your
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system.
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@ -53,6 +53,7 @@ Commands :h1
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include
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info
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jump
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kim_query
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kspace_modify
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kspace_style
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label
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46
doc/src/kim_query.txt
Normal file
46
doc/src/kim_query.txt
Normal file
@ -0,0 +1,46 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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kim_query command :h3
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[Syntax:]
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kim_query variable query_function web_query_flags :pre
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variable = name of a (string style) variable where the result of the query is stored
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query_function = name of the OpenKIM web API query function to be used
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web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul
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[Examples:]
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kim_query latconst get_test_result test=TE_156715955670_004 model=MO_800509458712_001 &
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prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre
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[Description:]
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The kim_query command allows to retrieve properties from the OpenKIM
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through a web query. The result is stored in a string style
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"variable"_variable.html, the name of which must be given as the first
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argument of the kim_query command. The second required argument is the
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name of the actual query function (e.g. {get_test_result}). All following
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arguments are parameters handed over to the web query in the format
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{keyword=value}. This list of supported keywords and the type of how
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the value has to be encoded depends on the query function used.
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For more details on this, please refer to the OpenKIM homepage.
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[Restrictions:]
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This command is part of the KIM package. It is only enabled if
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LAMMPS was built with that package. Furthermore, its correct
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functioning is dependend on compiling LAMMPS with libcurl support.
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See the "Build package"_Build_package.html doc page for more info.
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[Related commands:]
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"pair_style kim"_pair_kim.html, "variable"_variable.html
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@ -167,6 +167,7 @@ if.html
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include.html
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info.html
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jump.html
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kim_query.html
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label.html
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lattice.html
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log.html
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@ -42,12 +42,9 @@ section of the "Packages details"_Packages_details.html doc page has
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instructions on how to do this with a simple make command, when
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building LAMMPS.
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See the examples/kim dir for an input script that uses a KIM model (potential)
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for Lennard-Jones. Note, for this example input script, the example models
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shipped with with kim-api package must be installed. See the "Build
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package"_Build_package.html section and the ./lib/kim/README for details
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on how to build LAMMSPS with the kim-api and how to install the example models.
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See the examples/kim dir for an input script that uses a KIM model
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(potential) for Lennard-Jones.
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:line
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The argument {model} is the name of the KIM model for a specific
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