Tools for atomistic calculations, provides features for point-defect calculations
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Project description
pynter
Tools for atomistic calculations. Uses the pymatgen package. 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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