shnitsel.core.ase

Functions

_prepare_for_write(frames)
write_ase(frames, db_path, kind[, keys, preprocess])
read_ase(db_path, kind)	Reads an ASE DB containing data in the SPaiNN or SchNet format

Module Contents

_prepare_for_write(frames)

Parameters:

frames (xarray.Dataset)

Return type:

xarray.Dataset

write_ase(frames, db_path, kind, keys=None, preprocess=True)

Parameters:

• frames (xarray.Dataset)

• db_path (str)

• kind (str | None)

• keys (Collection | None)

• preprocess (bool)

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