From b5d4cf4bfdff3b33a76198bcdb070798bbe908ab Mon Sep 17 00:00:00 2001 From: Ellad Tadmor Date: Sun, 23 Jun 2019 17:23:21 -0500 Subject: [PATCH] Updated KIM package information --- doc/src/Packages_details.txt | 49 ++++++++++++++++++++++-------------- 1 file changed, 30 insertions(+), 19 deletions(-) diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index d6e8f8639f..bf71e058f5 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -338,27 +338,37 @@ KIM package :link(PKG-KIM),h4 [Contents:] -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_commands.html command, which allows to query -the OpenKIM database for stored properties, and the commands -"kim_init and kim_interactions"_kim_commands.html, which serve as -front end to generating LAMMPS input on-the-fly for KIM simulator -models and native KIM models. +This package contains a set of commands that serve as a wrapper on the +"Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org +repository of interatomic models (IMs) +enabling compatible ones to be used in LAMMPS simulations. +This includes "kim_init and kim_interactions"_kim_commands.html +commands to select, initialize and instantiate the IM, and a +"kim_query"_kim_commands.html command to perform web queries +for material property predictions of OpenKIM IMs. +Support for KIM IMs that conform to the +"KIM Application Programming Interface (API)"_https://openkim.org/kim-api/ +is provided by the "pair_style kim"_pair_kim.html command. -To use this package you must have the KIM library available on your -system. +NOTE: The command {pair_style kim} is called by {kim_interactions} and +is not recommended to be directly used in input scripts. + +To use this package you must have the KIM API library available on your +system. The KIM API is available for download on the +"OpenKIM website"_https://openkim.org/kim-api/. +When installing LAMMPS from binary, the kim-api package +is a dependency that is automatically downloaded and installed. Information about the KIM project can be found at its website: -https://openkim.org. The KIM project is led by Ellad Tadmor and Ryan -Elliott (U Minnesota). +"https://openkim.org"_https://openkim.org. +The KIM project is led by Ellad Tadmor and Ryan Elliott (U Minnesota) +and is funded by the "National Science Foundation"_https://www.nsf.gov/. [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM -API which the "pair_style kim"_pair_kim.html command uses. He developed -the pair style. Axel Kohlmeyer (Temple U) contributed the -"kim_query"_kim_commands.html and "kim_init"_kim_commands.html commands -in close collaboration with Ryan. +API and the {pair_style kim} command. Axel Kohlmeyer (Temple U) and +Ellad Tadmor (U Minnesota) contributed to the "kim_commands"_kim_commands.html +interface in close collaboration with Ryan Elliott. + [Install:] @@ -368,10 +378,11 @@ extras"_Build_extras.html doc page. [Supporting info:] +"kim_commands"_kim_commands.html +"pair_style kim"_pair_kim.html src/KIM: filenames -> commands src/KIM/README lib/kim/README -"pair_style kim"_pair_kim.html examples/kim :ul :line @@ -987,9 +998,9 @@ USER-ADIOS package :link(PKG-USER-ADIOS),h4 [Contents:] -ADIOS is a high-performance I/O library. This package implements the +ADIOS is a high-performance I/O library. This package implements the dump "atom/adios" and dump "custom/adios" commands to write data using -the ADIOS library. +the ADIOS library. [Authors:] Norbert Podhorszki (ORNL) from the ADIOS developer team.