Contributing guidelines

Thanks for taking the time to contribute! :+1:

In general, we would like to

keep the repository as small as possible but still produce (more or less) physically meaningful results (e.g., roughly correct band structures). Of course, for testing datasets, no such requirement is needed.
keep the original DFT input files and scripts for generating the datasets, to ensure reproducibility. This also allows us to regenerate the datasets if needed.

Dataset generation

Each folder in ../datasets folder is a standalone dataset for one material, these files are generated by the respective inputs/run.sh script. The inputs subdirectory contains all the script and input files for DFT codes to generate the Wannier input amn/mmn/eig/... files.

The Fortran binary (also called unformatted) files are written by QE binaries which are compiled with

GNU Fortran (Ubuntu 11.2.0-19ubuntu1) 11.2.0

To add a new dataset:

Create a new subdirectory, e.g. Si2
Put all the input files for the DFT code in the subdirectory Si2/inputs/
Create a run.sh script in inputs/ which runs the DFT code and generates the amn/mmn/eig/... files
Move the amn/mmn/eig/... files to Si2/
(Optional) Create a README.md file in Si2/ which describes the dataset
(Optional) Add reference results in a subdirectory Si2/outputs/

Out goal is that the run.sh script should be able to reproduce the amn/mmn/eig/... files, on any machine. So we can easily regenerate the dataset if needed.

All Code Changes Happen Through Pull Requests

Pull requests are the best way to propose changes to the codebase. We actively welcome your pull requests:

Fork the repo and create your branch from main.

# clone the repo, remember to replace the username with your own username
git clone git@hf.co:datasets/atomology/WannierDatasets

Add dataset(s), ideally small (in terms of file size) but still gives physical results. The prefix of the files (i.e. prefix.amn/prefix.mmn) should be the same as the folder name, to allow easy loading of the dataset by Wannier.jl (the function Wannier.Datasets.load_dataset)
Make sure the original input files are committed in a inputs subfolder, so we can always reproduce the results on different machines.
(Optional) put useful reference files in a outputs subfolder
Always git rebase your branch on top of the latest main branch, so that we can merge your PR without ugly :worried: merge commits. Otherwise, we will rebase explicitly your branch when merging.
Create that pull request!

Release process

See ../release.sh.