dpdata-driver

Label dpdata Systems with driver plugins to compute energies, forces, and virials.

124|25|Updated Feb 20, 2026

Search Tags:#driver #system #forces #dpdata #energies #virials

Ready to run

npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: dpdata-driver
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/tools/dpdata-driver
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

dpdata-driver automates labeling of raw dpdata Systems by applying driver plugins to compute energies, forces, and virials, turning data into ready-to-analyze labeled representations.

Core Features & Use Cases

Use driver plugins such as ase, dp, gaussian, sqm, and hybrid to convert System into LabeledSystem with energies (and optionally forces/virials).
List available drivers at runtime and switch between string keys or Driver objects for flexible workflows.
Provide runnable examples showing how to build and query labeled data for common dpdata workflows.

Quick Start

Create a System from an input file and call predict with a driver to obtain a labeled System.

Frequently Asked Questions about dpdata-driver

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I label a dpdata System with energies and forces?▼

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.

What drivers can I use to compute energies and virials for dpdata?▼

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.

Can I use a Driver object instead of a string key in dpdata 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.

Do I need to install optional dependencies for specific dpdata drivers?▼

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.

Are there runnable examples for building and querying labeled dpdata data?▼

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.