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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:]
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.