The official repository for the AiiDA code
sphuber Add cmdline templates to the (#2078)
These template files are necessary for the `verdi` command line to
work and so should therefore be included in the package, which is
achieved by listing them in the manifest file.
Latest commit 19cd32c Oct 19, 2018
Failed to load latest commit information.
.ci Fix various flake8 errors and warnings (#2025) Oct 5, 2018
aiida Turn the `verdi export create` traversal flags into boolean flags (#2069 Oct 19, 2018
bin Tore out old daemon and fixed changed verdi work play/pause/kill Jan 18, 2018
coverage upload coverage tests to codecov Apr 13, 2018
docs Prepare release v1.0.0a3 (#2061) Oct 16, 2018
examples replace all `dict.iteritems()` with `dict.items()` Aug 31, 2018
utils make imports absolute by default for Python 3 compatibility Aug 31, 2018
.coveragerc Improved omit filter Apr 26, 2018
.gitignore Fix sphinxext command by allowing whitespace in argument (#1644) Jun 13, 2018
.pre-commit-config.yaml Add django linter and enable for utils file (#2002) Sep 26, 2018
.prospector.yaml prospector: disable flake8/pep8 Aug 31, 2018
.pylintrc Add django linter and enable for utils file (#2002) Sep 26, 2018
.readthedocs.yml Fixing (again) #1472 (readthedocs fails) Jun 18, 2018
.style.yapf Set maximum column width to 120 for pylint, prospector and yapf Mar 11, 2018
.travis.yml Switch from to (#1969) (#1970) Sep 17, 2018
AUTHORS.txt Update the contributors information May 1, 2018 Prepare release v1.0.0a3 (#2061) Oct 16, 2018
LICENSE.txt Small change to LICENSE files. Mar 15, 2017 Add cmdline templates to the (#2078) Oct 19, 2018 Add MaX and MARVEL acknowledgements to docs (#2052) Oct 12, 2018 replace `print` keyword with `print()` function Aug 31, 2018
open_source_licenses.txt Merge the .travis-data and .jenkins-data into single folder (#1636) Jun 11, 2018
pyproject.toml Update reentry to 1.2.1 (#1972) Sep 26, 2018 Acknowledge MARVEL and MaX in the README (#2048) Oct 11, 2018 Update `paramiko` version requirement to `2.4.2` (#2042) Oct 11, 2018

Build Status Coverage Status Docs status PyPI version


Automated Interactive Infrastructure and Database for Computational Science

AiiDA is a sophisticated framework designed from scratch to be a flexible and scalable infrastructure for computational science. Being able to store the full data provenance of each simulation, and based on a tailored database solution built for efficient data mining implementations, AiiDA gives the user the ability to interact seamlessly with any number of HPC machines and codes thanks to its flexible plugin interface, together with a powerful workflow engine for the automation of simulations.

The official homepage is at

The code is hosted on GitHub at

The documentation is hosted on Read The Docs at:

Which branch should you use?

  • Users: the stable version of the code is in the master branch
  • Developers: the procedure to contribute through pull-requests can be found in the wiki

How to cite AiiDA

If you use AiiDA in your research, please consider citing the following work:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016);;


The terms of the AiiDA license can be found in the LICENSE.txt file.


This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation, as well as by the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.