AiiDA QE Xspec

Overview

AiiDA QE Xspec is an AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO. It provides workflows for X-ray Absorption Spectroscopy (XAS) and X-ray Photoelectron Spectroscopy (XPS), enabling automated and reproducible calculations within the AiiDA framework.

Features

• X-ray Absorption Spectroscopy (XAS) using the XSpectra module of Quantum ESPRESSO.
• X-ray Photoelectron Spectroscopy (XPS) calculations via the XpsWorkChain.
• Integration with AiiDAlab, providing a user-friendly interface for spectroscopy simulations.
• FAIR data principles with provenance tracking via AiiDA.

Installation

To install AiiDA QE Xspec, ensure you have AiiDA and Quantum ESPRESSO set up, then run:

pip install aiida-qe-xspec

Compatibility

AiiDA QE Xspec	AiiDA Quantum ESPRESSO	AiiDA Core	Python
0.4.x	>=5,<6	>=2.8,<3	>=3.12
0.3.x	4.12.1	>=2.6	>=3.9

The support/0.3.x branch remains available for older AiiDAlab installations that require AiiDA Quantum ESPRESSO 4.12.1.

Usage

Please refer to the documentation for detailed instructions on how to use AiiDA QE Xspec.

Citing AiiDA QE Xspec

If you use AiiDA QE Xspec in your research, please cite the following resources:

• Cite AiiDA
• Cite AiiDAlab
• Cite Quantum ESPRESSO

If you use the AiiDAlab QE app in your research, please cite:

Wang, X., Bainglass, E., Bonacci, M., Ortega-Guerrero, A. et al.
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
npj. Comput. Mater. 12, 72 (2026). https://doi.org/10.1038/s41524-025-01936-4

Acknowledgements

We acknowledge support from:

• BIG-MAP project (Horizon 2020 Grant No. 957189)
• MARVEL National Centre for Competency in Research (Swiss National Science Foundation)
• MARKETPLACE project (Horizon 2020 Grant No. 760173)
• MaX European Centre of Excellence (Horizon 2020 EINFRA-5 Grant No. 676598)
• DOME 4.0 project (Horizon 2020 Grant No. 953163)

License

This project is licensed under the MIT License - see the LICENSE file for details.