The aiida-wannierjl plugin for AiiDA¶
aiida-wannierjl is an AiiDA plugin that wraps Wannier.jl (pinned to a fixed
revision of the qiaojunfeng/Wannier.jl fork) to manipulate Wannier functions. It
provides three CalcJobs — wannierjl.check_neighbors, wannierjl.generate_neighbors
and wannierjl.split — and, via the optional workflows extra, an aiida-workgraph
split_wannierization graph that ties them together with a cubic .mmn regeneration
step. Each CalcJob renders a small Julia driver script and runs it against a persistent,
pinned Wannier.jl project environment.
aiida-wannierjl is available at http://github.com/elinscott/aiida-wannierjl
If you use this plugin for your research, please cite the following work:
Junfeng Qiao, Giovanni Pizzi, and Nicola Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Comput. Mater. 9, 206 (2023); https://doi.org/10.1038/s41524-023-01147-9.
Junfeng Qiao, Giovanni Pizzi, and Nicola Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Comput. Mater. 9, 208 (2023); https://doi.org/10.1038/s41524-023-01146-w.
If you use AiiDA for your research, please cite the following work:
Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); https://doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.
See CITATION.cff in the repository root for how to cite aiida-wannierjl itself.
aiida-wannierjl is released under the MIT license.
Please contact edwardlinscott@gmail.com for information concerning aiida-wannierjl and the AiiDA mailing list for questions concerning aiida.