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defap/README.md

The Defect Analysis Package (DefAP)

*Our newest update - defap_3.0 - is the reccomended and default version available in home directory. Legacy versions kept in archive.

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots.

Installation

DefAP is a Python (Python 3.6.9 tested) code that runs in a command-line interface using Linux (tested on Ubuntu 18.04.5 LTS) or MacOS (tested on MacOS 10.13.4). The following modules are required:

  • numpy
  • scipy
  • PYroMat

A gnuplot installation is also required (tested with gnuplot v5.2) and, if using a Linux system and want to automatically view plots, a GV installation (tested with gv 3.7.4).

Usage

To operate DefAP, please consult the operating manual included in the software.

DefAP_manual_1.pdf contains core operating instructions to perform most tasks. Additionally functionality recorded in v2 & v3 addendums.

Additional information and description available at mmmg.co.uk/defap.

Authors

  • William Neilson
  • Reece Bedford
  • Samuel Murphy

For work produced using DefAP, please cite:

William D. Neilson and Samuel T. Murphy, DefAP: A Python code for the analysis of point defects in crystalline solids, Computational Materials Science 210 (2022) 111434, https://doi.org/10.1016/j.commatsci.2022.111434

Contact

Questions, remarks and contributions should be addressed to wdneilson@lanl.gov and samuel.murphy@lancaster.ac.uk

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