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license: mit
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Wannier
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---
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license: mit
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tags:
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- physics
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- Wannier functions
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---
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# WannierDatasets
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Datasets of input files for Wannier functions.
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## List of datasets
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- `Si2_valence`: Silicon valence band only
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- `Si2`: Silicon valence and conduction bands
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- `Cu`: copper, metal
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- `graphene`: graphene, 2D material
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- `MoS2`: molybdenum disulfide, 2D material
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- `Fe_collinear`: iron, collinear magnetic calculation
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- `Fe_soc`: iron, spin-orbit coupling (SOC) calculation
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- `CrI3`: chromium triiodide, magnetic calculation
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- `BN`: 3D boron nitride, insulator
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- `SnSe2`: tin diselenide, 3D material
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- `CuBr2`: copper bromide, 3D material
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## Why this repo?
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Specifically, this repo
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- provides input data files for running the examples inside
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[`Wannier.jl`](https://github.com/qiaojunfeng/Wannier.jl) documentation
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- provides a set of cheap and small datasets for testing
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[`Wannier.jl`](https://github.com/qiaojunfeng/Wannier.jl)
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and [`WannierIO.jl`](https://github.com/qiaojunfeng/WannierIO.jl)
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- allow users to quickly load typical systems when developing algorithms for
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Wannier functions. Fully focus on Wannier algorithms, without the need of
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running density functional theory (DFT) calculations
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On technical side, we use [Julia Artifacts](https://pkgdocs.julialang.org/v1/artifacts/)
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to manage the datasets. This allows us to
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- keep the `Wannier.jl` and `WannierIO.jl` repositories small and clean
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- safely rewrite the datasets without the risk of rebasing the history of
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`Wannier.jl` and `WannierIO.jl` repositories
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- still providing a convenient way to load the datasets in Julia scripts/REPL.
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## Structure of the repo
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- [`datasets/`](./datasets/) each subfolder contains a dataset for a specific system
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- [`pseudo/`](./pseudo/) pseudopotentials used when generating the datasets
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- [`src/`](./src/) a fake folder just to make `Project.toml` happy
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## Contributing
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If you feel your dataset is useful for the community, please feel free to contribute.
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Please have a look at the [contributing guidelines](./docs/CONTRIBUTING.md).
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