Metadata-Version: 2.1
Name: pynter-defects
Version: 1.0.8
Summary: Tools for atomistic calculations, provides features for point-defect calculations with VASP
Author: Lorenzo Villa
Description-Content-Type: text/markdown
Requires-Dist: ase
Requires-Dist: pymatgen (>=2023.3.23)
Requires-Dist: pymatgen-analysis-defects (>=2023.3.25)
Requires-Dist: pymatgen-db
Requires-Dist: PyYAML
Requires-Dist: schedule

# pynter
Tools for atomistic calculations. Uses pymatgen package (https://pymatgen.org). The main features are designed to systematically run, analyse and plot DFT point defect calculations with VASP. 

It can be installed with the Python Package Index (PyPI) by running:
```sh
pip install pynter-defects
```

To configure settings for High-Performance Computer job submissions and for VASP calculations, run:
```sh
pynter configure
```

Check-out the tutorials in the `pynter-tutorials` repository. For an introduction consult this notebook:
[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/lorenzo-villa-hub/pynter-tutorials/blob/master/notebooks/intro.ipynb)
