Comments (2)
@tovrstra do you have thoughts on this? I think there is some functionality already in denspart
as I recall, which could (should?) be migrated over or copied to IOData
I think.
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Denspart does indeed have an interface to GPAW, which can be found here:
https://github.com/theochem/denspart/blob/main/src/denspart/adapters/gpaw.py
This interface does more than just reading data. It also imports GPAW to load the files and to compute the electron density on grids that are convenient for post-processing. Only a part of these features would fit well within IOData.
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