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singularitti / Spglib.jl

A Julia wrapper for the spglib C-API
https://singularitti.github.io/Spglib.jl/
MIT License
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src/magnetic.jl #164

Closed mfherbst closed 11 months ago

mfherbst commented 1 year ago

Is there any particular reason why src/magnetic.jl is not actually included. I would love to use get_symmetry_with_collinear_spin in DFTK.

singularitti commented 1 year ago

Hi Michael @mfherbst, I was working on the magnetic part. But I don't have many tests for them. Would it be possible for you to provide some examples that I could utilize?

mfherbst commented 1 year ago

We use it during collinear spin calculations, but I'm afraid that I right now don't have an example handy that could be directly employed for testing in spglib.

singularitti commented 1 year ago

OK, I've found some tests here and here. I will debug and test them soon.

mfherbst commented 1 year ago

Cool, thanks for your effort!

singularitti commented 11 months ago

Hi @mfherbst, the magnetic module is now ready to go on the main branch's commit head. Please have a try.

mfherbst commented 11 months ago

The get_symmetry_with_collinear_spin function seems to work as I expect.

mfherbst commented 11 months ago

Implemented in DFTK in https://github.com/JuliaMolSim/DFTK.jl/pull/924

singularitti commented 11 months ago

Glad to hear that!