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Updated KIM package information

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Ellad Tadmor
2019-06-23 17:23:21 -05:00
parent 36649f0534
commit b5d4cf4bfd
1 changed files with 30 additions and 19 deletions
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doc/src/Packages_details.txt
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@ -338,27 +338,37 @@ KIM package :link(PKG-KIM),h4
[Contents:] [Contents:]
A "pair_style kim"_pair_kim.html command which is a wrapper on the This package contains a set of commands that serve as a wrapper on the
Knowledge Base for Interatomic Models (KIM) repository of interatomic "Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org
potentials, enabling any of them to be used in LAMMPS simulations. repository of interatomic models (IMs)
Also a "kim_query"_kim_commands.html command, which allows to query enabling compatible ones to be used in LAMMPS simulations.
the OpenKIM database for stored properties, and the commands This includes "kim_init and kim_interactions"_kim_commands.html
"kim_init and kim_interactions"_kim_commands.html, which serve as commands to select, initialize and instantiate the IM, and a
front end to generating LAMMPS input on-the-fly for KIM simulator "kim_query"_kim_commands.html command to perform web queries
models and native KIM models. 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 NOTE: The command {pair_style kim} is called by {kim_interactions} and
system. 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: Information about the KIM project can be found at its website:
https://openkim.org. The KIM project is led by Ellad Tadmor and Ryan "https://openkim.org"_https://openkim.org.
Elliott (U Minnesota). 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 [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 API and the {pair_style kim} command. Axel Kohlmeyer (Temple U) and
the pair style. Axel Kohlmeyer (Temple U) contributed the Ellad Tadmor (U Minnesota) contributed to the "kim_commands"_kim_commands.html
"kim_query"_kim_commands.html and "kim_init"_kim_commands.html commands interface in close collaboration with Ryan Elliott.
in close collaboration with Ryan.
[Install:] [Install:]
@ -368,10 +378,11 @@ extras"_Build_extras.html doc page.
[Supporting info:] [Supporting info:]
"kim_commands"_kim_commands.html
"pair_style kim"_pair_kim.html
src/KIM: filenames -> commands src/KIM: filenames -> commands
src/KIM/README src/KIM/README
lib/kim/README lib/kim/README
"pair_style kim"_pair_kim.html
examples/kim :ul examples/kim :ul
:line :line
@ -987,9 +998,9 @@ USER-ADIOS package :link(PKG-USER-ADIOS),h4
[Contents:] [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 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. [Authors:] Norbert Podhorszki (ORNL) from the ADIOS developer team.