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 and materialsproject database as well as their open source tools.

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

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

   Note: Don't use gcc if the already available numpy/scipy packages were setup using intel MKL

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

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. set the evironment variables:
   • MAPI_KEY=the_key_obtained_from_materialsproject
   • VASP_PSP_DIR=path_to_vasp_potcar_files

A very minimal documentation is avaiable at

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

and work is underway to improve it.

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.

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

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

Kiran Mathew

Joshua Gabriel

Arunima Singh

Richard G. Hennig