dpdata-driver

Label a dpdata System with energies and forces by applying driver plugins like ase, dp, or gaussian to an unlabeled System, which produces a LabeledSystem with computed energies, forces, and virials.

Available drivers to compute energies and virials for dpdata include ase, dp, gaussian, sqm, and hybrid. The system supports runtime discovery of these drivers for flexible workflows.

Yes, you can use a Driver object instead of a string key in dpdata workflows. The system demonstrates both string-based and Driver-object usage to provide flexibility when applying drivers to Systems.

Yes, you need to install dpdata and related optional dependencies for specific drivers. While the core labeling logic is generic, individual drivers like ase or gaussian require their respective packages to function.

Yes, there are runnable examples for building and querying labeled dpdata data. The system provides end-to-end examples illustrating how to create a System from an input file and call predict to obtain labeled data.