dpdata-driver

dpdata-driver is a skill for Claude Code, Codex from jinzhezenggroup/computational-chemistry-agent-skills. It costs 88 tokens per session (1,101 once invoked), scanned A, original, LGPL-3.0.

A Python interface for using dpdata driver plugins to predict physical quantities such as energies, forces, and virials. It supports drivers based on tools including ASE, DeepMD, Gaussian, SQM, and combinations of them.

In plain words
What is it for?
Use it to list available drivers, register driver plugins, create Driver objects, and call System.predict() for energy, force, or virial predictions.
Why use it?
It helps connect dpdata systems to the appropriate prediction program without relying on command-line workflows or guessing plugin names and object setup.

Skill for Claude CodeCodex

Which agent this was written for is unclear — body not stored (licence); the path alone says nothing.

Good fit Use it to list available drivers, register driver plugins, create Driver objects, and call System.predict() for energy, force, or virial predictions.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver
Install

Getting it into your agent

One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.

Any agent
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver
Clone the repo
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Made for: Claude Code, Codex.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

agentmods badge for dpdata-driver

README.md
[![agentmods](https://agentmods.dev/badge/skills/jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver/github.svg)](https://agentmods.dev/skills/jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver)
Your own site
<a href="https://agentmods.dev/skills/jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver"><img src="https://agentmods.dev/badge/skills/jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver/github.svg" alt="Measured on agentmods" height="20"></a>

Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.

agentmods 80×15 button for dpdata-driver

Your own site · 80×15
<a href="https://agentmods.dev/skills/jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver"><img src="https://agentmods.dev/badge/skills/jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 88 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 1,101 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe.
Origin unknown No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5.1 $0.00088 $0.01101
Opus 5 $0.00044 $0.00550
Sonnet 5 $0.00018 $0.00220
Haiku 4.5 $0.00009 $0.00110

Measured 13d ago against content hash 916c2b8327a3, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-12, from the pricing page.

Security

Grade A, and why

dpdata-driver scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 13d ago.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

tools/dpdata-driver/SKILL.md · 155 lines

The source is not reproduced here

Licensed LGPL-3.0

The repository is licensed LGPL-3.0, which this catalogue does not treat as permission to reproduce the file. Read it at the source.

Read it on GitHub

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 13d ago First seen · 155 lines · 88 tokens per session scan A 916c2b8327a3

Subscribe to this mod's changes

dpdata-driver is a skill published in the GitHub repository jinzhezenggroup/computational-chemistry-agent-skills (138 stars, last pushed today), licensed LGPL-3.0. It adds 88 tokens to every session and 1,101 once invoked, about $0.0004 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.

Related

Other skills, from other repositories

quantum-qiskit

Reference qiskit 2.x patterns for variational quantum machine learning. Covers data-encoding feature maps, variational quantum classifier (VQC) training, variational quantum eigensolver (VQE) for chemistry, matrix-product-state circuits, and noise model integration. Use when writing Python code that imports qiskit…

aiming-lab/AutoResearchClaw · 102 tokens

anndata

This skill should be used when working with annotated data matrices in Python, particularly for single-cell genomics analysis, managing experimental measurements with metadata, or handling large-scale biological datasets. Use when tasks involve AnnData objects, h5ad files, single-cell RNA-seq data, or integration with…

FreedomIntelligence/OpenClaw-Medical-Skills · 67 tokens

ase-framework

This skill covers the Atomic Simulation Environment (ASE) as a workflow hub for atomistic simulation: Atoms objects, calculators, constraints, optimizers, trajectories, file IO, structure manipulation, dataset generation, and conversion between DFT, MD, ML potentials, Phonopy, pymatgen, LAMMPS, and visualization…

SFETNI/Deep-Matter-Chem-Skills · 2 tokens

bioservices

Unified Python interface to 40+ bioinformatics services. Use when querying multiple databases (UniProt, KEGG, ChEMBL, Reactome) in a single workflow with consistent API. Best for cross-database analysis, ID mapping across services. For quick single-database lookups use gget; for sequence/file manipulation use…

agent-skills-hub/agent-skills-hub · 73 tokens

astropy

Comprehensive Python library for astronomy and astrophysics. This skill should be used when working with astronomical data including celestial coordinates, physical units, FITS files, cosmological calculations, time systems, tables, world coordinate systems (WCS), and astronomical data analysis. Use when tasks involve…

agent-skills-hub/agent-skills-hub · 84 tokens

anndata

Data structure for annotated matrices in single-cell analysis. Use when working with .h5ad files or integrating with the scverse ecosystem. This is the data format skill—for analysis workflows use scanpy; for probabilistic models use scvi-tools; for population-scale queries use cellxgene-census.

agent-skills-hub/agent-skills-hub · 63 tokens