qe-tools

Python tools for working with Quantum ESPRESSO.

Warning

The qe-tools package is being redesigned significantly for the next major release (v3.0). Expect the API on main to be very unstable until the alpha release, and even then there could be breaking changes.

📋 Road map

The basic features we want to offer, in order of priority:

1. Output parsing: see current design.
2. Interoperability with other tools (AiiDA, pymatgen, ASE, MaRDA extractors, ...).
3. Input file parsing / generation / validation.
4. Definitions and explanations of failure modes.
5. (tbd) Error handling approaches.