Manually Adding Data to Simmate

[sionab]

Is there any way to add data to simmate databases manually (like from vasp output files)?

[jacksund]

Yep! You can use the database table's from_directory methods. For example:

from pathlib import Path

from simmate.database import connect
from simmate.database.base_data_types import Relaxation

my_folder = Path("path/to/my/folder")
relaxation = Relaxation.from_directory(my_folder)

I don't think I have many unittests for this feature yet (and it's been forever since I've used it myself), so if it throws an error, be sure to let me know and open an issue for it!