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Description
When we are dealing with frequency, uv-vis, and emission spectra calculations, we generate files with arrays of numeric data which can later be used for visualization.
I need to check ArrayData
, BandsData
, and TrajectoryData
from aiida.orm
to learn more about the structure of these Data types and possibly write a new one with the export possibility for these types of data that we are dealing with in orca
and also gaussian
. It can be called SpectraData
, for instance.
Useful starting points:
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enhancementNew feature or requestNew feature or request