| Name | aiida-vibroscopy JSON |
| Version |
1.1.1
JSON |
| download |
| home_page | None |
| Summary | AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO. |
| upload_time | 2024-09-11 17:32:01 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | None |
| keywords |
aiida
workflows
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# aiida-vibroscopy
AiiDA plugin that uses finite displacements and fields
to compute phonon properties, dielectric, Born effective charges,
Raman and non-linear optical susceptibility tensors,
coming with lots of post-processing tools to compute infrared and
Raman spectra in different settings.
| | |
|-----|----------------------------------------------------------------------------|
|Latest release| [](https://badge.fury.io/py/aiida-vibroscopy)[](https://pypi.python.org/pypi/aiida-vibroscopy) |
|Getting help| [](http://aiida-vibroscopy.readthedocs.io/) [](https://aiida.discourse.group/)
|Build status| [](https://github.com/bastonero/aiida-vibroscopy/actions) [](https://codecov.io/gh/bastonero/aiida-vibroscopy) |
|Activity| [](https://pypistats.org/packages/aiida-vibroscopy) [](https://github.com/bastonero/aiida-vibroscopy/pulse)
|Community| [](https://aiida.discourse.group/)
## Installation
To install from PyPI, simply execute:
pip install aiida-vibroscopy
or when installing from source:
git clone https://github.com/bastonero/aiida-vibrosopy
pip install .
## How to cite
If you use this plugin for your research, please cite the following works:
* L. Bastonero and N. Marzari, [*Automated all-functionals infrared and Raman spectra*](https://doi.org/10.1038/s41524-024-01236-3), npj Computational Materials **10**, 55 (2024)
* S. P. Huber _et al._, [*AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance*](https://doi.org/10.1038/s41597-020-00638-4), Scientific Data **7**, 300 (2020)
* M. Uhrin _et al._, [*Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows*](https://www.sciencedirect.com/science/article/pii/S0010465522001746), Computational Materials Science **187**, 110086 (2021)
Please, also cite the underlying Quantum ESPRESSO and Phonopy codes references.
## License
The `aiida-vibroscopy` plugin package is released under a special academic license.
See the `LICENSE.txt` file for more details.
## Acknowlegements
We acknowledge support from:
* the [U Bremen Excellence Chairs](https://www.uni-bremen.de/u-bremen-excellence-chairs) program funded within the scope of the [Excellence Strategy of Germany’s federal and state governments](https://www.dfg.de/en/research_funding/excellence_strategy/index.html);
* the [MAPEX](https://www.uni-bremen.de/en/mapex) Center for Materials and Processes.
<img src="https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/main/docs/source/images/UBREMEN.png" width="300px" height="108px"/>
<img src="https://raw.githubusercontent.com/aiida-phonopy/aiida-phonopy/main/docs/source/images/MAPEX.jpg" width="300px" height="99px"/>
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