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Consolidating support for XSF file I/O provided by Electrum.jl #2

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brainandforce opened this issue Jul 17, 2023 · 3 comments
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@brainandforce
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I'm currently working on Electrum.jl, which has some support for reading XSF files. There's support for some functionality that isn't implemented in this package (primarily reading/writing of data grids), and some that I'd like to implement (animated XSFs/band grids).

I do think it's good for a package to exist independently of Electrum that provides support for XSF file I/O; I just want to make sure that we can benefit from each other and not have to reinvent the wheel too many times. Feel free to just pull code straight from Electrum and adapt it as needed.

@azadoks
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azadoks commented Jul 20, 2023

Thanks for the message! I'll take a look in Electrum to see how easy it would be to add datagrids to my implementation here.

They looked like they'd be a bit of a headache, so I decided to push it down the line a bit.
Would be good to put everything in one place.

@brainandforce
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brainandforce commented Jul 20, 2023

There are some portions of the Electrum implementation that I think should be re-engineered as well, and I'm happy to take suggestions for breaking changes that'll make it to 0.2 (primarily the CrystalWithDatasets type which associates a crystal structure with a dictionary of datasets). Ideally, I can have Electrum depend on this package.

@qiaojunfeng
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Just found this package, I have some reader/writer for band grid bxsf file here
https://github.com/qiaojunfeng/WannierIO.jl/blob/main/src/volume/bxsf.jl

No priority on this but in the future it would be great if we could have similar functionality in this package, or clean up & move my reader/writer here.

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