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SMTG-Bham / easyunfold

Band structure unfolding made easy!
https://smtg-bham.github.io/easyunfold/
MIT License
42 stars 11 forks source link

Compatibility with other DFT packages #41

Closed awvwgk closed 9 months ago

awvwgk commented 9 months ago

Is easyunfold compatible with other DFT packages than Vasp and Castep. The documentation states that integration is supposed to be straightforward.

An example via an ASE calculator which saves the band structure would be a very convincing example for a widely compatible band structure unfolding implementation. Alternatively, a short note in the docs and/or software paper why the ASE provided band structure tools are insufficient for easyunfold would be useful.

zhubonan commented 9 months ago

This is a good suggestion. ASE's already have a large collection of routines for IO for many DFT codes. The main obstacle with ASE's calculator is that they do not yet have support for reading wave functions (plane wave coefficients) in most cases, which is needed her for calculating the spectral weights.

I have updated the documentation to include a comment about this and indicate that it is certainly a direction to explore in the future. I think it is better to be included in the documentation rather than in the paper, as ASE is under continuous development and the situation may change in the future.

https://github.com/SMTG-Bham/easyunfold/blob/1ae2b7546e74d9656fee82ae20a759c5ad84d64c/docs/index.md?plain=1#L78-L80

awvwgk commented 9 months ago

Thanks, this resolves the issue.