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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, LAMMPS, materialsproject database as well as their open source tools and a little bit of ase.

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").

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

    export CC=gcc

    Note: Skip this step if the already available numpy/scipy packages were setup using intel MKL or if you are using Clang compiler suite on OSX

  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

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
  1. cd MPInterfaces
  2. python setup.py install(or develop)
  3. set the evironment 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

License

MPInterfaces is released under the MIT License.:

Copyright (c) 2014-2015 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

Arunima Singh

Richard G. Hennig