The latest version 2.0 is available online at https://github.com/PyDEF2/PyDEF-2.0

Python for Defect Energy Formation (PyDEF) is a scientific software dedicated to defect formation energy calculation using the DFT software Vienna Ab Initio Simulation Package (VASP). In its first iteration, PyDEF is able to compute the formation energy of any defect using the output files of DFT calculations. It presents an intuitive user interface which guide the user through the different steps required to compute the formation energy and the position of the transition levels.

Compiled versions of PyDEF for Windows (tested on Windows 7), Linux (tested on Linux 16.04 LTS) and Mac OS (tested on Mac OS 10.11.6) are available. Source code is also available and can be run with Python 2.7 and the following modules:

• matplotlib 1.5.3. or ulterior;
• numpy 1.11.2 or ulterior.

Examples of results can be viewed on this paper http://www.sciencedirect.com/science/article/pii/S0009261417300015 and in the user guide included in the software.

Questions, remarks, contributions and advices should be addressed to pydef.dev@gmail.com