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.
The following steps applies only to linux and OSX(with xcode) operating systems.
Make sure that you are using python>=2.7 (do a "python --version").
Note: ASE does not work with python3
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
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
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).
- Clone the latest version from github
- cd MPInterfaces
- python setup.py install(or develop)
- 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 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
- cd docs; make latexpdf
- The pdf will be in the _build/latex folder
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