Data Processing

Process data from ASE trajectory object.

sparc.src.data_processing.get_data(ase_traj='AseMD.traj', dir_name='Dataset', skip_min=0, skip_max=None)[source]

Process an ASE trajectory file and split the data into training and validation datasets. The training data consists of 80% of the frames, and the validation data consists of 20%. The data is then saved in the specified directory data_dir in the .npy format.

Args:

ase_traj (str):: ASE trajectory file name (default: AseMD.traj).
dir_name (str):: Path to the directory for saving training and validation datasets.
skip_min (int):: Skip the first n frames.
skip_max (int):: Skip the last n frames.

Example

from sparc.src.data_processing import get_data
get_data(ase_traj="AseMD.traj", dir_name="Dataset", skip_min=0, skip_max=None)

Reference

Check dpdata for more details.