Welcome to ase-espresso’s documentation!

ase-espresso is a python interface for Quantum Espresso using the Atomic Simulation Environment (ASE).

The main purpose of the ase-espresso interface is to allow for python-controlled ionic updates (e.g. ase-based structural relaxation) and to provide post-processed Quantum Espresso output (e.g. charge densities, DOS) as numpy arrays. While the ase-espresso interface can be used to create input files for Quantum Espresso only, there are alternative python interfaces for input file generation (or for running static calculations ionic step by ionic step):


Indices and tables