Skip to content
The official repository for the AiiDA code
Branch: develop
Clone or download
giovannipizzi and sphuber Ensure `KpointsData.reciprocal_cell()` works again (#2779)
The `reciprocal_cell` is now a property instead of being
an attribute that is attached by calling a method.

Also, a couple of tests have been added, and the module
`kpoints.py` fixed to make prospector happy.
Latest commit e1b858d Apr 18, 2019
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
.ci
aiida Ensure `KpointsData.reciprocal_cell()` works again (#2779) Apr 18, 2019
bin Tore out old daemon and fixed changed verdi work play/pause/kill Jan 18, 2018
docs
examples Simplify imports from the `aiida.orm` (#2534) Feb 26, 2019
utils
.coveragerc
.gitignore
.pre-commit-config.yaml Ensure `KpointsData.reciprocal_cell()` works again (#2779) Apr 18, 2019
.prospector.yaml
.pylintrc
.readthedocs.yml
.style.yapf
.travis.yml Restore non-interactive functionality of `verdi quicksetup` Apr 16, 2019
AUTHORS.txt
CHANGELOG.md Release `v1.0.0b1` (#2593) Mar 12, 2019
LICENSE.txt Small change to LICENSE files. Mar 15, 2017
MANIFEST.in
README.md
environment.yml Update requirement for dependency `psycopg2==2.8` (#2712) Apr 16, 2019
open_source_licenses.txt
pyproject.toml
setup.json Remove `aiida.tests` entry point group and `parser_tests` (#2778) Apr 18, 2019
setup.py

README.md

Build Status Coverage Status Docs status PyPI version

AiiDA

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 http://www.aiida.net

The code is hosted on GitHub at https://github.com/aiidateam/aiida_core

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); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

License

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

Acknowledgements

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.

MARVEL MaX

You can’t perform that action at this time.