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Support GPAW #306
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@tovrstra do you have thoughts on this? I think there is some functionality already in |
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. |
We should consider to support GPAW *.gpw files.
These files use the ase.io.ulm format.
Methods for reading and writing this files are in
https://wiki.fysik.dtu.dk/ase/_modules/ase/io/ulm.html#Writer
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