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materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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Feature suggestion: harmonic phonon workflow? #135

Closed JaGeo closed 2 years ago

JaGeo commented 2 years ago

I have worked on a phonon workflow including phonopy and the finite displacement method. I would like to make it available in atomate2.

Would there be interest?

utf commented 2 years ago

Hi Janine, yes there is definitely interest!

I'm happy to discuss the outline of the workflow here or we could arrange a call if that's easier.

This workflow will likely need to use some of the dynamic features of jobflow which aren't documented yet, although they are well tested and used by many workflows already in atomate2.

JaGeo commented 2 years ago

Great. I think I might work on a working example first. I think I can transfer some of the ideas from the elastic constant workflow. Once this is done, we could refine via pull request/call.

Adding features for quasi-harmonic computations would then be the next step. These kind of computations are very prone to errors and I would love to finally have an automation for this.

JaGeo commented 2 years ago

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