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Data class for spectra #22

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ezpzbz opened this issue Mar 22, 2020 · 1 comment
Open

Data class for spectra #22

ezpzbz opened this issue Mar 22, 2020 · 1 comment
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enhancement New feature or request
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@ezpzbz
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ezpzbz commented Mar 22, 2020

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:

@ezpzbz ezpzbz added the enhancement New feature or request label Mar 22, 2020
@ezpzbz ezpzbz added this to the v1.0.0 milestone Mar 22, 2020
@ezpzbz ezpzbz self-assigned this Mar 22, 2020
@danielhollas
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I am actually going to need this in a very near future. At first I think I will be developing this locally within my workflow, but am happy to contribute it here. Not sure whether custom data types belong in this plugin or should live elsewhere...

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