Cannot downlaod data for grain boundaries in the new version of pymatgen

[Asif-Iqbal-Bhatti]

Hello,

Using the new version of pymatgen it is not allowed to download the elemental grain boundaries data. Even the documentation is missing. Please let me know if somebody has faced this issue. I want the crystal structure and forces to train the data on SevenNet. Thank you.

[DanielYang59]

Hi @Asif-Iqbal-Bhatti if I understand correctly you want to download grain boundary data with the Materials Project API? If this is the case perhaps you should check the API repo as it's separate from the pymatgen repo, something like:

from mp_api.client import MPRester

with MPRester() as mpr:
    gb_docs = mpr.materials.grain_boundaries.search(
        chemsys="Fe",
    )

There's some bug around the GB API so you have to pass use_document_model=False, monty_decode=False for now (solved), credit to @esoteric-ephemera