Merge pull request #1946 from yafshar/kim-property

To build with this package, the KIM library with API v2 must be downloaded

and built on your system. It must include the KIM models that you want to

use with LAMMPS. If you want to use the :doc:`kim_query <kim_commands>`

use with LAMMPS.

If you would like to use the :doc:`kim_query <kim_commands>`

command, you also need to have libcurl installed with the matching

development headers and the curl-config tool.

See the `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_

web page to

If you would like to use the :doc:`kim_property <kim_commands>`

command, you need to build LAMMPS with the Python 3.6 or later package

installed. See the :doc:`Python <python>` doc page for more info on building

LAMMPS with the version of Python on your system.

After successfully building LAMMPS with Python, you need to

install the kim-property Python package, which can be easily done using

*pip* as ``pip install kim-property``, or from the *conda-forge* channel as

``conda install kim-property`` if LAMMPS is built in Conda. More detailed

information is available at:

`kim-property installation <https://github.com/openkim/kim-property#installing-kim-property>`_.

In addition to installing the KIM API, it is also necessary to install the

library of KIM models (interatomic potentials).

See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_ to

learn how to install a pre-build binary of the OpenKIM Repository of Models.

See the list of all KIM models here: https://openkim.org/browse/models

   * :doc:`kim_init <kim_commands>`

   * :doc:`kim_interactions <kim_commands>`

   * :doc:`kim_param <kim_commands>`

   * :doc:`kim_property <kim_commands>`

   * :doc:`kim_query <kim_commands>`

   * :doc:`kspace_modify <kspace_modify>`

   * :doc:`kspace_style <kspace_style>`

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 :doc:`kim_init and kim_interactions <kim_commands>`

commands to select, initialize and instantiate the IM, and a

:doc:`kim_query <kim_commands>` command to perform web queries

for material property predictions of OpenKIM IMs.

repository of interatomic models (IMs) enabling compatible ones to be used in

LAMMPS simulations.

This includes :doc:`kim_init <kim_commands>`, and

:doc:`kim_interactions <kim_commands>` commands to select, initialize and

instantiate the IM, a :doc:`kim_query <kim_commands>` command to perform web

queries for material property predictions of OpenKIM IMs, a

:doc:`kim_param <kim_commands>` command to access KIM Model Parameters from

LAMMPS, and a :doc:`kim_property <kim_commands>` command to write material

properties computed in LAMMPS to standard KIM property instance format.

Support for KIM IMs that conform to the

`KIM Application Programming Interface (API) <https://openkim.org/kim-api/>`_

is provided by the :doc:`pair_style kim <pair_kim>` command.

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 and the *pair_style kim* command. Axel Kohlmeyer (Temple U) and

Ellad Tadmor (U Minnesota) contributed to the :doc:`kim_commands <kim_commands>`

interface in close collaboration with Ryan Elliott.

API and the *pair_style kim* command. Yaser Afshar (U Minnesota),

Axel Kohlmeyer (Temple U), Ellad Tadmor (U Minnesota), and

Daniel Karls (U Minnesota) contributed to the

:doc:`kim_commands <kim_commands>` interface in close collaboration with

Ryan Elliott.

**Install:**

This package has :ref:`specific installation instructions <kim>` on the :doc:`Build extras <Build_extras>` doc page.

This package has :ref:`specific installation instructions <kim>` on the

:doc:`Build extras <Build_extras>` doc page.

**Supporting info:**

* The NIST WWW site at http://www.ctcms.nist.gov/potentials.

  Note that ADP potentials obtained from NIST must be converted

  into the extended DYNAMO *setfl* format discussed below.

* The OpenKIM Project at https://openkim.org/browse/models/by-type provides

  ADP potentials that can be used directly in LAMMPS with the :doc:`kim_commands interface <kim_commands>`.

* The OpenKIM Project at

  `https://openkim.org/browse/models/by-type <https://openkim.org/browse/models/by-type>`_

  provides ADP potentials that can be used directly in LAMMPS with the

  :doc:`kim_commands <kim_commands>` interface.

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