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Python API for the Quantum Espresso software

Project Description

# ase-espresso


[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 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  • the site.cfg is obsolete now, and no additional configuration is required, the functionality is replaced by a new SiteConfig class that dynamically gathers information about the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 ` or cloned first `bash git clone ` and installed via `bash pip install ./ase-espresso `

[ase]: [future]: [github]: [python-hostlist]: [numpy]: []: [pip]: [pexpect]: [setuptools]: [sphinx]: [subprocess]: [vossjo-ae]: [Quantum Espresso]: [wiki]:

## Documentation

The documentation is hosted on [](

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 `

Release History

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