integrate new kim_query command into the documentation environment

This commit is contained in:
Axel Kohlmeyer
2018-08-20 21:29:32 -04:00
parent 741a7fe630
commit 38c373a0e4
6 changed files with 56 additions and 7 deletions

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@ -171,7 +171,9 @@ 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.
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

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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.

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@ -53,6 +53,7 @@ Commands :h1
include
info
jump
kim_query
kspace_modify
kspace_style
label

46
doc/src/kim_query.txt Normal file
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@ -0,0 +1,46 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Commands_all.html)
:line
kim_query command :h3
[Syntax:]
kim_query variable query_function web_query_flags :pre
variable = name of a (string style) variable where the result of the query is stored
query_function = name of the OpenKIM web API query function to be used
web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul
[Examples:]
kim_query latconst get_test_result test=TE_156715955670_004 model=MO_800509458712_001 &
prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre
[Description:]
The kim_query command allows to retrieve properties from the OpenKIM
through a web query. The result is stored in a string style
"variable"_variable.html, the name of which must be given as the first
argument of the kim_query command. The second required argument is the
name of the actual query function (e.g. {get_test_result}). All following
arguments are parameters handed over to the web query in the format
{keyword=value}. This list of supported keywords and the type of how
the value has to be encoded depends on the query function used.
For more details on this, please refer to the OpenKIM homepage.
[Restrictions:]
This command is part of the KIM package. It is only enabled if
LAMMPS was built with that package. Furthermore, its correct
functioning is dependend on compiling LAMMPS with libcurl support.
See the "Build package"_Build_package.html doc page for more info.
[Related commands:]
"pair_style kim"_pair_kim.html, "variable"_variable.html

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@ -167,6 +167,7 @@ if.html
include.html
info.html
jump.html
kim_query.html
label.html
lattice.html
log.html

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@ -42,12 +42,9 @@ section of the "Packages details"_Packages_details.html doc page has
instructions on how to do this with a simple make command, when
building LAMMPS.
See the examples/kim dir for an input script that uses a KIM model (potential)
for Lennard-Jones. Note, for this example input script, the example models
shipped with with kim-api package must be installed. See the "Build
package"_Build_package.html section and the ./lib/kim/README for details
on how to build LAMMSPS with the kim-api and how to install the example models.
See the examples/kim dir for an input script that uses a KIM model
(potential) for Lennard-Jones.
:line
The argument {model} is the name of the KIM model for a specific