.. image:: https://travis-ci.org/henniggroup/MPInterfaces.svg?branch=master
.. image:: https://codecov.io/gh/henniggroup/MPInterfaces/coverage.svg?branch=master

MPinterfaces is a python package that enables high throughput Density
Functional Theory(DFT) analysis of arbitrary material interfaces(two dimensional
materials, hetero-structure, ligand capped
nanoparticles and surfaces in the presence of solvents) using
VASP_, VASPsol_, LAMMPS_, materialsproject_ database
as well as their open source tools_ and a little bit of ase_.

.. _materialsproject: https://github.com/materialsproject

.. _VASPsol: https://github.com/henniggroup/VASPsol

.. _VASP: http://www.vasp.at/

.. _tools: https://github.com/materialsproject

.. _LAMMPS: http://lammps.sandia.gov/

.. _ase: https://wiki.fysik.dtu.dk/ase/

.. image:: https://github.com/henniggroup/MPInterfaces/blob/master/docs/mpinterfaces-logo.png
   :width: 75 %
   :align: center

Installation
==============

Install Pymatgen
-------------

See http://pymatgen.org/#getting-pymatgen

Note: for hpg2 users refer to ufhpc_readme.md in the docs and follow it for installation


Get the latest version
-----------------------

If you already have a local copy, steps 1 and 2 of the following instructions
can be skipped. Just do a "git pull" from the MPInterfaces folder and go to
step 3(if the local copy was installed in the develop mode this step can be skipped too).

1. Clone the latest version from github

  - git clone https://github.com/henniggroup/MPInterfaces.git

2. cd MPInterfaces

3. python setup.py install(or develop)

4. (optional) Copy the config.yaml file to mpinterfaces/config_mine.yaml
   and update the file so that you have the following
   environment variables :

   - MAPI_KEY=the_key_obtained_from_materialsproject

   - VASP_PSP_DIR=path_to_vasp_potcar_files


Documentation
==============

A very minimal documentation is avaiable at

http://henniggroup.github.io/MPInterfaces/

and work is underway to improve it.


Usage
==========

We use pymatgen tools for all structure manipulation tasks, so it would
be a good idea to start from here:

http://pymatgen.org/#using-pymatgen

The examples folder contain some sample scripts that demonstrate the
usage of mpinterfaces as well as materialsproject packages. For basic
usage please see **docs/usage.rst**.


Cite
======

If you use MPInterfaces for your work, please cite the paper: mpinterfaces-paper_

.. _mpinterfaces-paper: http://www.sciencedirect.com/science/article/pii/S0927025616302440


License
=======

MPInterfaces is released under the MIT License.::

    Copyright (c) 2014-2017 Henniggroup Cornell/University of Florida & NIST

    Permission is hereby granted, free of charge, to any person obtaining a copy of
    this software and associated documentation files (the "Software"), to deal in
    the Software without restriction, including without limitation the rights to
    use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of
    the Software, and to permit persons to whom the Software is furnished to do so,
    subject to the following conditions:

    The above copyright notice and this permission notice shall be included in all
    copies or substantial portions of the Software.

    THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
    IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS
    FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR
    COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER
    IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN
    CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.


Contributing
=============

We try to follow the coding style used by pymatgen(PEP8):

http://pymatgen.org/contributing.html#coding-guidelines


Authors
=========

Kiran Mathew

Joshua Gabriel

Michael Ashton

Arunima Singh

Joshua T. Paul

Seve G. Monahan

Richard G. Hennig