dpdata-driver
OfficialLabel dpdata Systems with energies and forces.
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
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.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: dpdata-driver Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#dpdata-driver Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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