The aiida-hyperqueue plugin for AiiDA

aiida-hyperqueue is a scheduler plugin for AiiDA for running workflows using the HyperQueue metascheduler.

Installation

For now the plugin can only be installed directly from the GitHub repository:

git clone https://github.com/aiidateam/aiida-hyperqueue
pip install -e aiida-hyperqueue

Further setup and usage instructions can be found on the Getting started page.

Important

aiida-hyperqueue is currently still in an alpha stage and under heavy development! There likely are bugs, and the API is likely to still change significantly before it stabilizes. Take care in using it for your production runs.

Acknowledgements

TODO

Update the acknowledgements.

aiida-hyperqueue is released under the MIT license. If you use this plugin for your research, please cite the following work:

Author Name1, Author Name2, Paper title, Jornal Name XXX, YYYY (Year).

If you use AiiDA for your research, please cite 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); https://doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

Contents

• Getting started
  • Installing HyperQueue on the cluster
  • Setting up a new computer
  • Starting the HQ server
  • HyperQueue Allocations
• Developer guide
  • Running the tests
  • Automatic coding style checks
  • Continuous integration
  • Building the documentation
  • Publishing the documentation
  • PyPI release

Please contact mailto:developers@aiida.net for information concerning aiida-hyperqueue and the AiiDA mailing list for questions concerning aiida.