Atomic Simulation Environment Python Packages

pygfnff

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff

pygfn0

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff

ase-koopmans

Fork of ASE https://gitlab.com/ase/ase with added support for performing Koopmans functional calculations with Quantum ESPRESSO

organisms

This program is designed to perform a genetic algorithm global optimisation for nanoclusters.

pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

fortnet-ase

Interfacing Fortnet with the Atomic Simulation Environment

pyquestaal

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.