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High throughput analysis of interfaces using VASP and Materials Project tools

Project description

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

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

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

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


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

The following steps applies only to linux and OSX(with xcode) operating systems.

Prepping
-------------

1. Make sure that you are using python>=2.7 (do a "python --version").

Note: ASE does not work with python3

2. It is highly recommended that you use gcc compiler. So type::

export CC=gcc

3. Unless you have admin privilege on the machine you are installing, it is
better to install this package and all its dependencies in a virtual environment.

- get the latest version from https://pypi.python.org/pypi/virtualenv#downloads

- tar xvfz virtualenv-X.X.X.tar.gz

- cd virtualenv-X.X.X

- setup the virtual environment in ~/myvenv (or set to some other path and folder name)

* python virtualenv.py ~/myvenv

- activate the virtual environment

* source ~/myvenv/bin/activate

For detailed instructions and documentation see

http://virtualenv.readthedocs.org/en/latest/installation.html

4. Install numpy::

pip install numpy


Install from PyPI
-------------------

pip install mpinterfaces


Bleeding edge
-------------

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)


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

A very minimal documentation is avaiable at the moment and work is underway
to improve it. We use the sphinx package to generate the documentation.
First install the package 'sphinx' and the theme package 'sphinx-rtd-theme'
using pip and then to generate the documentation either in html or pdf format
do the following:

* html format

- cd docs; make html

- open _build/html/index.html in a webbrowser to see the documentation

* pdf

- cd docs; make latexpdf

- The pdf will be in the _build/latex folder


Examples
==========

The examples folder contain some sample scripts that demonstrate the
usage of mpinterfaces as well as materialsproject packages


Authors
=========

Kiran Mathew

Joshua Gabriel

Arunima Singh

Richard G. Hennig

Project details


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