PACKAGE EXPLORERView in registry

aiida-qe-xspec

PyPI

AiiDA plugin for core-level spectroscopy calculations with Quantum ESPRESSO.

Versions collected1

Direct dependencies14From release 0.4.1

Last observed21 Oct, 11:01 UTC

README

Version 0.4.1 documentation

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:

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.

Downloads & popularity

Awaiting observations

No metric observations yet

Download counts and popularity will appear here as the collector receives them.

Versions 1

Collected releases

Version	Published	Direct dependencies	Open version
0.4.1	12 Oct 2026	14

Package advisories

No matching advisories collected

This describes our collected data; it is not a security assessment.

Repository

PENDING

aiidaplugins/aiida-qe-xspec

Shared repository data · GitHub

License detected in repository: Not collected

Metadata history

Meaningful changes

Current collected state Current

Observed since 21 Oct, 11:01 UTC

No superseded metadata states collected. Unchanged observations do not create new revisions.

Record identity

package:eaa0b7a381097d15a59505bf3b32eb73a117013079ef4ce24000b56304e55c57