atomate icon indicating copy to clipboard operation
atomate copied to clipboard

Polarization task doesn't write ionic polarization to database

Open sthartman opened this issue 5 years ago • 0 comments

https://github.com/hackingmaterials/atomate/blob/01558e8c3e38470c02bc8b50c0ee3aa6198e5206/atomate/vasp/firetasks/parse_outputs.py#L1128

Hi, The polarization analysis task writes raw_electron_polarization to the database, but not raw_ion_polarization. Looking at the code in parse_outputs.py, I don't think this is the intended behavior, although I'm not certain. In any case, it would be helpful to have both of the components of polarization written to the database.

sthartman avatar Jun 12 '19 17:06 sthartman