WannierDatasets

Datasets for playing with Wannier functions.

Specifically, this repo

• provides input data files for running the examples inside Wannier.jl documentation
• provides a set of cheap and small datasets for testing Wannier.jl and WannierIO.jl
• allow users to quickly load typical systems when developing algorithms for Wannier functions. Fully focus on Wannier algorithms, without the need of running density functional theory (DFT) calculations

On technical side, we use Julia Artifacts to manage the datasets. This allows us to

• keep the Wannier.jl and WannierIO.jl repositories small and clean
• safely rewrite the datasets without the risk of rebasing the history of Wannier.jl and WannierIO.jl repositories
• still providing a convenient way to load the datasets in Julia scripts/REPL.

Structure of the repo

• datasets/ each subfolder contains a dataset for a specific system
• pseudo/ pseudopotentials used when generating the datasets
• src/ a fake folder just to make Project.toml happy
• util/ Several small scripts that help with running the examples

Contributing

If you feel your dataset is useful for the community, please feel free to contribute. Please have a look at the contributing guidelines.