pymatgen.io.espresso

pymatgen.io.espresso is a pymatgen addon that adds support for Quantum ESPRESSO (QE). The goal of this package is to elevate QE to a first-class citizen in the pymatgen-driven computational materials science ecosystem.

pymatgen.io.espresso aims to provide classes whose public APIs are fully compatible with those from pymatgen.io.vasp. The intention is to allow any pymatgen-based VASP post-processing code to add QE support with little to no developer effort. Ideally, this should be as simple as going from this

from pymatgen.io.vasp.outputs import Vasprun

calc = Vasprun('vasprun.xml', **kwargs)
# Complicated code

to this

from pymatgen.io.espresso.outputs import PWxml

calc = PWxml('prefix.xml', **possibly_different_kwargs)
# Exact same complicated code, with no changes

without any additional changes to the actual post-processing code. Under the hood, pymatgen.io.espresso automatically converts all the units, coordinates, and conventions used by QE to those used by VASP.

pymatgen.io.espresso additionally provides utilities for parsing and creating Quantum ESPRESSO input files, and a converter from VASP inputs (INCAR, KPOINTS, and POSCAR) to pw.x inputs ("Caffeinator") is a work in progress.

Usage

Currently, the package is in pre-alpha and is not yet available on PyPi. To install it:

pip install git+https://github.com/Griffin-Group/pymatgen-io-espresso

We have detailed documentation automatically generated from our doc strings, and some simple tutorials and examples are a work in progress.

Contributing

Contributions are welcome! Please see the contributing guide for more information.

Contributors

• Omar A. Ashour (@oashour): Creator and maintainer.
• Ella Banyas (@ebanyas): Sous-dev, bug fixes, caffeination module (WIP).
• Willis O'Leary (@wolearyc): Sous-dev, bug fixes.