ase-espresso

ase-espresso provides a Python interface compatible with Atomic Simulation Environment (ASE) for managing calculations with the Quantum Espresso code.

This is a fork from vossjo that offers a lot of improvements over the original version, the most important ones include:

the files were restructured into a python package
a setup.py file was introduced to allow installation through pip or setuptools
configuration for the documentation is provided through sphinx and a lot of docstrings were updated
the site.cfg is obsolete now, and no additional configuration is required, the functionality is replaced by a new SiteConfig class that dynamically gathers information about the execution environment
the old espresso class is now split into two: Espresso preserving the standard functionality and iEspresso responsible for dynamic/interactive jobs with a custom version of pw.x
changes were made to establish python 3.x compatibility
the Espresso class were restructured according to ase guidelines regarding calculator objects to support full compatibility with ase
most of the system calls are now handled by pexpect and subprocess instead of the os.system, os.popen(), os.popen2(), os.popen3()
tests were added
code style and readability were improved

Installation

The recommended installation method is with pip. The current version can be installed directly from github:

pip install https://github.com/lmmentel/ase-espresso/archive/master.zip

or cloned first

git clone https://github.com/lmmentel/ase-espresso.git

and installed via

pip install ./ase-espresso

The documentation is hosted on ase-espresso.readthedocs.io.

You can also generate the documentation locally using sphinx by going to the docs directory and typing:

make html

The built documentation can be viewed in a any browser

firefox build/html/index.html