Installation and Setup

Dependencies

Versions indicated are those used during development. Other versions may be compatible, but have not yet been tested.

• SciPy 1.0.1
• NumPy 1.14.3
• Pandas 0.20.3
• Pymatgen 2017.9.3

Installation

To install PyXtal, first install all dependencies, then make a copy of the source code:

git clone https://github.com/qzhu2017/vasprun

Then, inside of the downloaded directory, run

python setup.py install

This will install the module. The code can be used within Python via

import vasprun
print(vasprun.__version__)