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- ---
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- license: mit
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- ---
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-
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- # WannierDatasets
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-
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- Datasets of input files for Wannier functions.
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-
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- ## List of datasets
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-
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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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-
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- ## Why this repo?
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-
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- Specifically, this repo
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-
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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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-
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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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-
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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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-
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- ## Structure of the repo
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-
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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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-
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- ## Contributing
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-
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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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+ ---
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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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+
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+ # WannierDatasets
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+
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+ Datasets of input files for Wannier functions.
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+
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+ ## List of datasets
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+
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+ - `Si2_valence`: Silicon valence band only
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+ - `Si2`: Silicon valence and conduction bands
16
+ - `Cu`: copper, metal
17
+ - `graphene`: graphene, 2D material
18
+ - `MoS2`: molybdenum disulfide, 2D material
19
+ - `Fe_collinear`: iron, collinear magnetic calculation
20
+ - `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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+
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+ ## Why this repo?
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+
28
+ Specifically, this repo
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+
30
+ - 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
33
+ [`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
36
+ Wannier functions. Fully focus on Wannier algorithms, without the need of
37
+ running density functional theory (DFT) calculations
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+
39
+ On technical side, we use [Julia Artifacts](https://pkgdocs.julialang.org/v1/artifacts/)
40
+ to manage the datasets. This allows us to
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+
42
+ - keep the `Wannier.jl` and `WannierIO.jl` repositories small and clean
43
+ - safely rewrite the datasets without the risk of rebasing the history of
44
+ `Wannier.jl` and `WannierIO.jl` repositories
45
+ - still providing a convenient way to load the datasets in Julia scripts/REPL.
46
+
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+ ## Structure of the repo
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+
49
+ - [`datasets/`](./datasets/) each subfolder contains a dataset for a specific system
50
+ - [`pseudo/`](./pseudo/) pseudopotentials used when generating the datasets
51
+ - [`src/`](./src/) a fake folder just to make `Project.toml` happy
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+
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+ ## Contributing
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+
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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).