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How to make generic DFT input

Open samwaseda opened this issue 2 years ago • 3 comments

While solving this issue, I realized there's no generic DFT interface. In this particular case, I would like to have the plane wave k points, which in VASP and SPHInX are currently given by:

[int(k) for k in vasp.input.kpoints[3].split()]
# and
spx.input.KpointFolding

Should we create a common interface for DFT parameters, or it's not interesting?

samwaseda avatar Dec 19 '22 19:12 samwaseda

The Vasp code uses ElectronicStructure for output, is that part of the sphinx also?

pmrv avatar Dec 19 '22 19:12 pmrv

Here, I'm talking about the input.

samwaseda avatar Dec 19 '22 19:12 samwaseda

Missed it while scanning, Input is important too.

pmrv avatar Dec 20 '22 18:12 pmrv