aiida interoperability

Open ajjackson opened this issue 4 years ago • 0 comments

It's fairly straightforward for AIIDA users to export its native BandsData object at JSON. We could support these files as input for band/DOS data, allowing AIIDA users to plot with Sumo.

Maybe there's already a pymatgen bridge somewhere?

It looks like pymatgen already has an aiida structure importer so maybe this would be a natural home for a BandData converter. https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/aiida.py

Feb 17 '21 11:02 ajjackson