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

The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)

fortnet-ase

Interfacing Fortnet with the Atomic Simulation Environment

pysktb

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

pyquestaal

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