materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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Phonon workflow: improvement of band structure #409

Closed JaGeo closed 1 year ago

JaGeo commented 1 year ago

Potentially add is_band_connection=True to run_bandstructure(). https://github.com/materialsproject/atomate2/blob/72b78c79427ee94b4954e8ff1fa5e07cecf803ce/src/atomate2/vasp/schemas/phonons.py#L308

(This is more a reminder to myself to fix and test this)

I could also add this and the computation of the the eigenvectors etc to the kwargs. This would however prevent getting the json for the phonon website.

utf commented 1 year ago

Has this been resolved now?

JaGeo commented 1 year ago

Yes.