AFLOWpi

AFLOWpi is a Python framework for high throughput ab initio calculations. It is designed to manage ab initio calculations such as phonon dispersion, elastic properties, diffusion transport coefficients, etc., which require large calculation sets. It includes data management, feedback, error control capabilities, and post-processing tools for analysis and visualization. This framework supports calculations using Quantum ESPRESSO and ElaStic. Tight-binding Hamiltonians are generated and manipulated by an internal engine.