AiiDA-ABACUS

Contents

AiiDA-ABACUS#

Welcome to the documentation of AiiDA-ABACUS!

An AiiDA plugin package for the ABACUS DFT package. Automate large-scale electronic-structure calculations with full data provenance, high-throughput workflows, and effortless remote-machine integration powered by AiiDA.

How to cite#

If you use the aiida-abacus plugin in your research, please cite:

  • The AiiDA paper

    Huber, S.P., Zoupanos, S., Uhrin, M. et al. AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Sci Data 7, 300 (2020). DOI:10.1038/s41597-020-00638-4

    Uhrin, Martin & Huber, Sebastiaan & Yu, Jusong & Marzari, Nicola & Pizzi, Giovanni. . Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows. Computational Materials Science. 187(2021). DOI:110086.10.1016/j.commatsci.2020.110086

  • The ABACUS program paper

Note#

Please note that if you encounter any troubles with ABACUS itself, consult the ABACUS documentation or Github Pages for more tutorials and developer guides.

If you run into any issues while using the plugin, spot a bug, need a new feature, or simply see room for improvement, please open an issue or—even better—submit a pull request to address it.

If you’re interested in contributing to the aiida-abacus project, please open an issue first so we can discuss how best to proceed; all community contributions are warmly welcomed.

Contents