espresso: A python/ASE wrapper for the Quantum-Espresso code.

This is a python module that allows ASE to be used with Quantum-Espresso.

Installation

Clone the repository and make the espresso directory in your $PYTHONPATH variable.

Requirements

• At least python 2.5 is required to allow the context manager (with statement).
• numpy and scipy are required
• The latest installation of ASE is recommended. This can be found at https://wiki.fysik.dtu.dk/ase/

Configurations

Before using espresso, you must edit the espressorc.py and espresso_PPs.py file.

• You must give a link to the pw.x, Quantum-Espresso executable you are currently using. Edit the ESPRESSORC[‘PPpath’] variable in the espressorc.py file to do this
• Edit the link to Pseudopotentials. This is the ESPRESSORC[‘executable’] variable.
• Edit the names of the Pseudopotential files found in espresso_PPs.py