aiida-wannier90-workflows 2.2.0

Description:

aiidawannier90workflows 2.2.0

aiida-wannier90-workflows









Latest release



Getting help



Build status



Activity




Advanced AiiDA workflows for automated Wannierisation.
The protocol for automating the construction of Wannier functions is discussed
in the articles listed in the Support and citations.
Installation


Install latest release by
pip install aiida-wannier90-workflows



Or install the development version by
git clone https://github.com/aiidateam/aiida-wannier90-workflows.git
cd aiida-wannier90-workflows/
pip install -e .



Examples
See the examples folder on how to use the workflows.
Support and citations
If you find this package useful, please cite the following articles

Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023)

https://arxiv.org/abs/2303.07877
https://www.nature.com/articles/s41524-023-01146-w
https://archive.materialscloud.org/record/2023.117


Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,
Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, 206 (2023)

https://arxiv.org/abs/2306.00678
https://www.nature.com/articles/s41524-023-01147-9
https://archive.materialscloud.org/record/2023.86


Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi,
Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020)

https://arxiv.org/abs/1909.00433
https://www.nature.com/articles/s41524-020-0312-y
https://doi.org/10.24435/materialscloud:2019.0044/v2