Adding then supercell estimator in the Settings Panel.

mikibonacci / aiidalab-qe-vibroscopy

MIT License

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Adding then supercell estimator in the Settings Panel. #88

Closed mikibonacci closed 1 month ago

mikibonacci commented 1 month ago

This address https://github.com/mikibonacci/aiidalab-qe-vibroscopy/issues/34

Limitations:

use only the structure and the supercell size, not the other parameters (symprec, distinguish_kinds, is_symmetry)
to understand how we can adapt this to consider also the HubbardStructureData
performance is low (especially for the _reset_supercell reaction.
for low dim systems the reset just put 2 also in pbc[i] == False

mikibonacci commented 1 month ago

Hi @AndresOrtegaGuerrero, I think the PR is ready. for now, we don't consider hubbard in the estimation of the supercells to be simulated, neither the dielectric workchain (i.e. how many finite Electric field calculations).

I added also symprec (merged from main) in the estimation logic, and also a spinning circle while we wait for the number of supercells to be determined. Please try it with SiO2 or gold, to see it in action for some seconds.

Thanks!