pyiron_atomistics
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How to make generic DFT input
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?
The Vasp
code uses ElectronicStructure
for output, is that part of the sphinx also?
Here, I'm talking about the input.
Missed it while scanning, Input
is important too.