Skip to main content

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  • the site.cfg is obsolete now, and no additional configuration is required, the functionality is replaced by a new SiteConfig class that dynamically gathers information about the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

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for aseqe, version 0.3.1
Filename, size File type Python version Upload date Hashes
Filename, size aseqe-0.3.1-py3-none-any.whl (45.0 kB) File type Wheel Python version py3 Upload date Hashes View
Filename, size aseqe-0.3.1.tar.gz (57.0 kB) File type Source Python version None Upload date Hashes View

Supported by

Pingdom Pingdom Monitoring Google Google Object Storage and Download Analytics Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page