============ ase-espresso

|Documentation|

ase-espresso <https://github.com/lmmentel/ase-espresso>__ provides a Python interface compatible with Atomic Simulation Environment (ASE) <https://wiki.fysik.dtu.dk/ase/index.html>__ for managing calculations with the Quantum Espresso <http://www.quantum-espresso.org/>__ code.

This is a fork from vossjo <https://github.com/vossjo/ase-espresso>__ 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 <https://pip.pypa.io/en/stable/>__ or setuptools <https://pypi.python.org/pypi/setuptools>__
• configuration for the documentation is provided through sphinx <http://www.sphinx-doc.org/en/stable/>__ 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• the site.cfg is obsolete now, and no additional configuration is required, the functionality is replaced by a new SiteConfig class that dynamically gathers information about the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 <https://wiki.fysik.dtu.dk/ase/index.html>__ guidelines regarding calculator objects to support full compatibility with ase <https://wiki.fysik.dtu.dk/ase/index.html>__
• most of the system calls are now handled by pexpect <https://pexpect.readthedocs.io/en/stable>__ and subprocess <https://docs.python.org/2/library/subprocess.html>__ instead of the os.system, os.popen(), os.popen2(), os.popen3()
• tests were added
• code style and readability were improved

Installation

Dependencies

• Atomic Simulation Environment (ASE) <https://wiki.fysik.dtu.dk/ase/index.html>__
• numpy <http://www.numpy.org/>__
• pexpect <https://pexpect.readthedocs.io/en/stable>__
• future <http://python-future.org/>__
• path.py <https://github.com/jaraco/path.py>__
• python-hostlist <https://www.nsc.liu.se/~kent/python-hostlist/>__

The recommended installation method is with pip <https://pip.pypa.io/en/stable/>. The current version can be installed directly from github <https://github.com/lmmentel/ase-espresso>:

.. code:: bash

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

or cloned first

.. code:: bash

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

and installed via

.. code:: bash

pip install ./ase-espresso

Documentation

The documentation is hosted on ase-espresso.readthedocs.io <http://ase-espresso.readthedocs.io/en/latest/>__.

You can also generate the documentation locally using sphinx <http://www.sphinx-doc.org/en/stable/>__ by going to the docs directory and typing:

.. code:: bash

make html

The built documentation can be viewed in a any browser

.. code:: bash

firefox build/html/index.html

.. |Documentation| image:: https://readthedocs.org/projects/ase-espresso/badge/?version=latest :target: http://ase-espresso.readthedocs.io/en/latest/?badge=latest