Datasets for playing with Wannier functions.
Specifically, this repo
- provides input data files for running the examples inside
Wannier.jldocumentation - provides a set of cheap and small datasets for testing
Wannier.jlandWannierIO.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.jlandWannierIO.jlrepositories small and clean - safely rewrite the datasets without the risk of rebasing the history of
Wannier.jlandWannierIO.jlrepositories - still providing a convenient way to load the datasets in Julia scripts/REPL.
datasets/each subfolder contains a dataset for a specific systempseudo/pseudopotentials used when generating the datasetssrc/a fake folder just to makeProject.tomlhappyutil/Several small scripts that help with running the examples
If you feel your dataset is useful for the community, please feel free to contribute. Please have a look at the contributing guidelines.