Tools for atomistic calculations, provides features for point-defect calculations
Project description
pynter
Python library for flexible workflows for atomistic calculations. Provides a ssh interface for high performance computing (HPC). Uses the pymatgen package.
It can be installed with the Python Package Index (PyPI) by running:
pip install pynter2
To configure settings for High-Performance Computer job submissions and for LAMMPS or VASP calculations, run:
pynter configure
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