# 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:
```bash
pip install aiida-qe-xspec
```
## Usage
Please refer to the [documentation](https://aiida-qe-xspec.readthedocs.io) 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](https://aiida.readthedocs.io/projects/aiida-core/en/latest/#how-to-cite)
- [Cite AiiDAlab](https://aiidalab.readthedocs.io/en/latest/index.html#how-to-cite)
- [Cite Quantum ESPRESSO](https://www.quantum-espresso.org/Doc/user_guide/node6.html)
## Acknowledgements
We acknowledge support from:
- [BIG-MAP project](https://www.big-map.eu) (Horizon 2020 Grant No. 957189)
- [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) (Swiss National Science Foundation)
- [MARKETPLACE project](https://www.the-marketplace-project.eu/) (Horizon 2020 Grant No. 760173)
- [MaX European Centre of Excellence](http://www.max-centre.eu/) (Horizon 2020 EINFRA-5 Grant No. 676598)
- [DOME 4.0 project](https://dome40.eu/) (Horizon 2020 Grant No. 953163)
## License
This project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details.
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