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Python API for the Quantum Espresso software

Project description


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 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  • the site.cfg is obsolete now, and no additional configuration is required, the functionality is replaced by a new SiteConfig class that dynamically gathers information about the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



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

pip install

or cloned first

git clone

and installed via

pip install ./ase-espresso


The documentation is hosted on

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

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