kim_query command

Syntax

kim_query variable query_function web_query_flags
  • 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

Examples

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

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, 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. The list of supported keywords and the type of how the value has to be encoded depends on the query function used. This mirrors the functionality available on the OpenKIM webpage at https://query.openkim.org

Restrictions

This command is part of the KIM package. It is only enabled if LAMMPS was built with that package. Furthermore, its correct functioning depends on compiling LAMMPS with libcurl support. See the Build package doc page for more info.