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Python API for the Quantum Espresso software

Project description

Documentation

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  • the site.cfg is obsolete now, and no additional configuration is required, the functionality is replaced by a new SiteConfig class that dynamically gathers information about the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

Dependencies

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

Documentation

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

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