shnitsel.read_ase

read_ase(db_path, kind)

Reads an ASE DB containing data in the SPaiNN or SchNet format

Parameters:

• db_path (str) – Path to the database

• kind (str) – Must be one of ‘spainn’ or ‘schnet’; determines interpretation of array shapes

Return type:

An xr.Dataset of frames

Raises:

• ValueError – If kind is not one of ‘spainn’ or ‘schnet’

• FileNotFoundError – If db_path is not a file