superstar54 / aiida-wannier90-workflows

A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code

aiida-wannier90-workflows

Advanced AiiDA workflows for automated Wannierisation.

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The protocol for automating the construction of Wannier functions is discussed in the following articles

• Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, arXiv:2303.07877; https://arxiv.org/abs/2303.07877, https://archive.materialscloud.org/record/2023.44.
• 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.

Installation

1. Install latest release by

   pip install aiida-wannier90-workflows

2. Or install the development version by

   git clone https://github.com/aiidateam/aiida-wannier90-workflows.git
   cd aiida-wannier90-workflows/
   pip install -e .