diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index cbbd9db2f3..c096b5901b 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -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 diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 3a362a23d0..0ab1b5e4fd 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -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. diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt index 27e0906b5f..61221b26d8 100644 --- a/doc/src/commands_list.txt +++ b/doc/src/commands_list.txt @@ -53,6 +53,7 @@ Commands :h1 include info jump + kim_query kspace_modify kspace_style label diff --git a/doc/src/kim_query.txt b/doc/src/kim_query.txt new file mode 100644 index 0000000000..61f8bf12ae --- /dev/null +++ b/doc/src/kim_query.txt @@ -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 + diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 198e234f0c..6b220ed241 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -167,6 +167,7 @@ if.html include.html info.html jump.html +kim_query.html label.html lattice.html log.html diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt index c5d42403e3..a415ac606b 100644 --- a/doc/src/pair_kim.txt +++ b/doc/src/pair_kim.txt @@ -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