aiida-hyperqueue 0.3.0

AiiDA plugin for the HyperQueue metascheduler

AiiDA HyperQueue plugin

AiiDA plugin for the HyperQueue metascheduler.

❗️ This package is still in the early stages of development and we will most likely break the API regularly in new 0.X versions. Be sure to pin the version when installing this package in scripts.

Features

Allows task farming on Slurm machines through the submission of AiiDA calculations to the HyperQueue metascheduler. See the Documentation for more information on how to install and use the plugin.

For developers

To control the loglevel of command, since we use the echo module from aiida, the CLI loglever can be set through logging.verdi_loglevel.

Acknowledgenement

If you use this plugin for your research, please cite the following work:

HyperQueue

• J. Beránek et al., HyperQueue: Efficient and ergonomic task graphs on HPC clusters, SoftwareX 27, 101814 (2024); DOI: 10.1016/j.softx.2024.101814

AiiDA

• S. P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020); DOI: 10.1038/s41597-020-00638-4
• M. Uhrin et al., Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021); DOI: 10.1016/j.commatsci.2020.110086