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