Tools for atomistic calculations, provides features for point-defect calculations with VASP
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Project description
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:
pip install pynter-defects
To configure settings for High-Performance Computer job submissions and for VASP calculations, run:
pynter configure
Check-out the tutorials in the pynter-tutorials repository. For an introduction consult this notebook:
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