Metadata-Version: 2.4
Name: raddefects
Version: 1.0.0
Summary: Framework to analyze properties of radiation-induced defects in semiconductor materials from first principles.
Author-email: Alexander Hauck <ash5615@psu.edu>
License: MIT License
        
        Copyright (c) 2024 Alexander Hauck
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
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Project-URL: Homepage, https://radDefects.readthedocs.io/en/latest/
Project-URL: Repository, https://github.com/hauck-as/radDefects
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: requests
Requires-Dist: importlib-metadata; python_version < "3.12"
Requires-Dist: numpy
Requires-Dist: pymatgen
Requires-Dist: mp-api
Requires-Dist: vise
Requires-Dist: pydefect
Requires-Dist: nonrad
Requires-Dist: doped
Requires-Dist: sumo
Requires-Dist: pymatgen-analysis-defects
Requires-Dist: niet
Dynamic: license-file

# radDefects
`radDefects` is a framework to analyze properties of radiation-induced defects in semiconductor materials from first principles using `VASP`. `radDefects` extends the analysis tools for single point defects from other codes including `pydefect`, `doped`, and `pymatgen-analysis-defects` to facilitate analysis of radiation-induced defect configurations such as Frenkel pairs and defect clusters.

## Installation
Automatic installation is available with `pip install raddefects`. The files may also be either downloaded manually or using `git clone`.

## Usage
`radDefects` scripts may currently be called from the command line with Python. More streamlined CLIs will be added.

## Acknowledgements
The radDefects code was developed by Alexander Hauck, Dr. Mia Jin, and Dr. Blair Tuttle at The Pennsylvania State University.
