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Python API for the Quantum Espresso software

Project description

# ase-espresso

[![Documentation](https://readthedocs.org/projects/ase-espresso/badge/?version=latest)](http://ase-espresso.readthedocs.io/en/latest/?badge=latest)

[ase-espresso](https://github.com/lmmentel/ase-espresso) provides a Python interface compatible with [Atomic Simulation Environment (ASE)][ase] for manging calculations with the [Quantum Espresso] code.

This is a fork from [vossjo][vossjo-ae] 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  • the site.cfg is obsolete now, and no additional configuration is required, the functionality is replaced by a new SiteConfig class that dynamically gathers information about the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 call are now handled by [pexpect] and [subprocess] instead of the old os.system, os.popen(), os.popen2(), os.popen3()
  • tests were added
  • code style and readability were improved

# Installation

## Dependencies

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

`bash pip install https://github.com/lmmentel/ase-espresso/archive/master.zip ` or cloned first `bash git clone https://github.com/lmmentel/ase-espresso.git ` and installed via `bash pip install ./ase-espresso `

[ase]: https://wiki.fysik.dtu.dk/ase/index.html [future]: http://python-future.org/ [github]: https://github.com/lmmentel/ase-espresso [python-hostlist]: https://www.nsc.liu.se/~kent/python-hostlist/ [numpy]: http://www.numpy.org/ [path.py]: https://github.com/jaraco/path.py [pip]: https://pip.pypa.io/en/stable/ [pexpect]: https://pexpect.readthedocs.io/en/stable [setuptools]: https://pypi.python.org/pypi/setuptools [sphinx]: http://www.sphinx-doc.org/en/stable/ [subprocess]: https://docs.python.org/2/library/subprocess.html [vossjo-ae]: https://github.com/vossjo/ase-espresso [Quantum Espresso]: http://www.quantum-espresso.org/ [wiki]: https://github.com/vossjo/ase-espresso/wiki

## 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] by going to the docs directory and typing:

`bash make html `

The built documentation can be viewed in a any browser `bash firefox build/html/index.html `

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