Agent skill

Dpdata Driver

by jinzhezenggroup in jinzhezenggroup/computational-chemistry-agent-skills

Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid).

LGPL-3.0-or-laterAuto-check passed

Install Dpdata Driver

skills CLI

$ npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI

$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dpdata-driver --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy

$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/tools/dpdata-driver .claude/skills/dpdata-driver && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Paste into Claude Code

Install the "dpdata-driver" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-driver into .claude/skills/dpdata-driver/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-driver", then confirm the skill loads.

Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

$skill-installer

$skill-installer install https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-driver

Type this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.

skills CLI

$ npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dpdata-driver --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .agents/skills && cp -r skills-src/tools/dpdata-driver .agents/skills/dpdata-driver && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "dpdata-driver" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-driver into .agents/skills/dpdata-driver/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-driver", then confirm the skill loads.

Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dpdata-driver --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/tools/dpdata-driver .cursor/skills/dpdata-driver && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "dpdata-driver" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-driver into .cursor/skills/dpdata-driver/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-driver", then confirm the skill loads.

Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

gemini skills install

$ gemini skills install https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git --path tools/dpdata-driver

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dpdata-driver --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/tools/dpdata-driver .gemini/skills/dpdata-driver && rm -rf skills-src

Use ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.

Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/

Paste into Gemini CLI

Install the "dpdata-driver" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-driver into .gemini/skills/dpdata-driver/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-driver", then confirm the skill loads.

Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

GitHub CLI

$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dpdata-driver

Installs for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).

skills CLI

$ npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .github/skills && cp -r skills-src/tools/dpdata-driver .github/skills/dpdata-driver && rm -rf skills-src

Use ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.

GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/

Paste into GitHub Copilot

Install the "dpdata-driver" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-driver into .github/skills/dpdata-driver/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-driver", then confirm the skill loads.

GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dpdata-driver --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/tools/dpdata-driver .opencode/skills/dpdata-driver && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "dpdata-driver" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-driver into .opencode/skills/dpdata-driver/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-driver", then confirm the skill loads.

OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

Facts

Skill name: dpdata-driver
GitHub stars: 148
Token cost: ~1k tokens
SKILL.md length: 253 words
Files: 1
Skills in repo: 62
Repo updated: Oct 9, 2026
First seen: Oct 7, 2026
Licence: LGPL-3.0-or-later

At a glance

Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid).

Working with dpdata Python API (not CLI) and you need driver-based energy/force prediction
SKILL.md covers Key idea, List supported driver keys…, Minimal workflow and Example: use the ASE driver…, plus 3 more sections
Calls uv
Plugin registration keys

What it does

Dpdata Driver is an agent skill from jinzhezenggroup/computational-chemistry-agent-skills. Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Use when working with dpdata Python API (not CLI) and you need driver-based energy/force prediction, plugin registration keys, or examples of using dpdata with ASE calculators or DeePMD models.

Its SKILL.md is about 1k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts. Compatibility notes: Requires dpdata or uv for running dpdata

It works with Python. The repository describes itself as: Agent skills to run computational-chemistry tasks, used in OpenClaw. The licence is LGPL-3.0-or-later.

When your agent uses it

Working with dpdata Python API (not CLI) and you need driver-based energy/force prediction
Plugin registration keys
Examples of using dpdata with ASE calculators

Example prompts

“/dpdata-driver”

Requirements

Python 3
Compatibility (from SKILL.md): Requires dpdata or uv for running dpdata

What it can do on your machine

Read from SKILL.md and the folder at commit 5c19e75. It shows what the files ask for, not the result of running them.

Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
Shell commands in SKILL.md call:
- uv
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md. Its commands use uv, which can reach the network depending on how they are called.
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Compatibility
Requires dpdata or uv for running dpdata
From compatibility in the SKILL.md frontmatter.

Context cost

Dpdata Driver loads about 1k tokens when it runs. Until then it costs about 97 tokens; SKILL.md has 253 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~97
When it runs · the whole SKILL.md, loaded when a task matches: ~1k

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.

SKILL.md

The full file from jinzhezenggroup/computational-chemistry-agent-skills at commit 5c19e75, republished under its LGPL-3.0-or-later licence (© jinzhezenggroup). 253 words, ~1,037 tokens.

Download SKILL.mdSave it as .claude/skills/dpdata-driver/SKILL.md (or your agent's skills folder).

name: dpdata-driver
description: Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Use when working with dpdata Python API (not CLI) and you need driver-based energy/force prediction, plugin registration keys, or examples of using dpdata with ASE calculators or DeePMD models.
compatibility: Requires dpdata or uv for running dpdata
license: LGPL-3.0-or-later
metadata.author: njzjz-bot
metadata.version: 1.0

dpdata-driver

Use dpdata “driver plugins” to label a dpdata.System (predict energies/forces/virials) and obtain a dpdata.LabeledSystem.

Key idea

A Driver converts an unlabeled System into a LabeledSystem by computing:
- energies (required)
- forces (optional but common)
- virials (optional)

In dpdata, this is exposed as:

System.predict(*args, driver="dp", **kwargs) -> LabeledSystem

driver can be:

a string key (plugin name), e.g. "ase", "dp", "gaussian"
a Driver object, e.g. Driver.get_driver("ase")(...)

List supported driver keys (runtime)

When unsure what drivers exist in this dpdata version/env, query them at runtime:

python

import dpdata
from dpdata.driver import Driver

print(sorted(Driver.get_drivers().keys()))

import dpdata ensures built-in plugins are loaded before listing registered drivers.

In the current repo state, keys include:

ase
dp / deepmd / deepmd-kit
gaussian
sqm
hybrid

(Exact set depends on dpdata version and installed extras.)

Minimal workflow

python

import dpdata
from dpdata.system import System

sys = System("input.xyz", fmt="xyz")
ls = sys.predict(driver="ase", calculator=...)  # returns dpdata.LabeledSystem

Verify you got a labeled system

python

assert "energies" in ls.data
# optional:
# assert "forces" in ls.data
# assert "virials" in ls.data

Example: use the ASE driver with an ASE calculator (runnable)

This is the easiest fully runnable example because it doesn’t require external QM software.

Dependencies (recommended): declare script dependencies with uv inline metadata, then run with uv run.

python

# /// script
# requires-python = ">=3.8"
# dependencies = [
#   "dpdata",
#   "numpy",
#   "ase",
# ]
# ///

Script:

python

from pathlib import Path

import numpy as np
from ase.calculators.lj import LennardJones
from dpdata.system import System

# write a tiny molecule
Path("tmp.xyz").write_text("""2\n\nH 0 0 0\nH 0 0 0.74\n""")

sys = System("tmp.xyz", fmt="xyz")
ls = sys.predict(driver="ase", calculator=LennardJones())

print("energies", np.array(ls.data["energies"]))
print("forces shape", np.array(ls.data["forces"]).shape)
if "virials" in ls.data:
    print("virials shape", np.array(ls.data["virials"]).shape)
else:
    print("virials: <not provided by this driver/calculator>")

Example: pass a Driver object instead of a string

python

from ase.calculators.lj import LennardJones
from dpdata.driver import Driver
from dpdata.system import System

sys = System("tmp.xyz", fmt="xyz")
ase_driver = Driver.get_driver("ase")(calculator=LennardJones())
ls = sys.predict(driver=ase_driver)

Hybrid driver

Use driver="hybrid" to sum energies/forces/virials from multiple drivers.

The HybridDriver accepts drivers=[ ... ] where each item is either:

a Driver instance
a dict like {"type": "sqm", ...} (type is the driver key)

Example (structure only; may require external executables):

python

from dpdata.driver import Driver

hyb = Driver.get_driver("hybrid")(
    drivers=[
        {"type": "sqm", "qm_theory": "DFTB3"},
        {"type": "dp", "dp": "frozen_model.pb"},
    ]
)
# ls = sys.predict(driver=hyb)

Notes / gotchas

Many drivers require extra dependencies or external programs:
- dp requires deepmd-kit + a model file
- gaussian requires Gaussian and a valid executable (default g16)
- sqm requires AmberTools sqm
If you just need file format conversion, use the existing dpdata CLI skill instead.

Files

Just SKILL.md in tools/dpdata-driver of jinzhezenggroup/computational-chemistry-agent-skills.

Open the folder on GitHubat commit 5c19e75

Compare with similar skills

Dpdata Driver next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Dpdata Driver compared with similar skills
Skill	Stars	Used in	Tokens	Auto-check	Licence	Repo updated
Dpdata Driver this skilljinzhezenggroup/computational-chemistry-agent-skills	148	—	~1k	Automated safety check: Pass	LGPL-3.0-or-later	yesterday
MCP Server Builderanthropics/skills	180k	63 repos	~2.3k	Automated safety check: Pass	Apache-2.0	yesterday
PDF Processinganthropics/skills	180k	47 repos	~2k	Automated safety check: Pass	Proprietary	yesterday
NotebookLM Research AssistantPleasePrompto/notebooklm-skill	7.8k	14 repos	~2.4k	Automated safety check: Notes	MIT	1 mo ago
Manim Video Productionbrowser-use/video-use	29k	6 repos	~3k	Automated safety check: Pass	MIT	2 days ago
PPT Masterhugohe3/ppt-master	59k	1 repos	~2.5k	Automated safety check: Pass	MIT	2 days ago

Similar skills

MCP Server Builder
anthropics/skills
Official
Guides the design and implementation of Model Context Protocol servers in TypeScript or Python, from tool naming and error messages to evaluation.
180k GitHub starsUsed in 63 repos~2.3k tokens
Agent WorkflowsAuto-check passed
PDF Processing
anthropics/skills
Official
Handles everyday PDF jobs in Python and on the command line: extract text and tables, merge, split, rotate, watermark, fill forms, encrypt and OCR.
180k GitHub starsUsed in 47 repos~2k tokens
Documents & OfficeAuto-check passed
NotebookLM Research Assistant
PleasePrompto/notebooklm-skill
Lets Claude Code ask questions of your Google NotebookLM notebooks through browser automation and return answers grounded in your uploaded sources.
7.8k GitHub starsUsed in 14 repos~2.4k tokens
Knowledge ManagementAuto-check: notes
Manim Video Production
browser-use/video-use
Produces math and technical explainer videos with Manim Community Edition: concept animations, equation derivations, algorithm walkthroughs and data stories.
29k GitHub starsUsed in 6 repos~3k tokens
Media & CreativeAuto-check passed
PPT Master
hugohe3/ppt-master
Generates editable PowerPoint decks, rebuilds slides from images, fills .pptx templates and polishes existing presentations through routed workflows.
59k GitHub starsUsed in 1 repo~2.5k tokens
Documents & OfficeAuto-check passed
Scikit Learn
zLanqing/codex-claude-academic-skills
Machine learning in Python with scikit-learn. An agent skill from zLanqing/codex-claude-academic-skills.
4.7k GitHub starsUsed in 16 repos~3.9k tokens
Data & AnalyticsAuto-check passed

More from jinzhezenggroup/computational-chemistry-agent-skills

All 62 skills in this repo

Quantum ESPRESSO DFT Task Builder
jinzhezenggroup/computational-chemistry-agent-skills
Turns a user-supplied atomic structure and DFT settings into a runnable Quantum ESPRESSO input file, stopping short of submitting the job.
148 GitHub stars~1.8k tokensUpdated yesterday
Auto-check passed
DP-GEN Simplify Workflow
jinzhezenggroup/computational-chemistry-agent-skills
Prepares, validates and runs DP-GEN simplify jobs that thin out repeated or redundant DeepMD datasets, generating param.json and machine.json for local or scheduler runs.
148 GitHub stars~2.7k tokensUpdated yesterday
Auto-check passed
LAMMPS with DeePMD-kit
jinzhezenggroup/computational-chemistry-agent-skills
Prepares and runs molecular dynamics simulations in LAMMPS with a DeePMD machine-learning potential, writing the input script and choosing NVE, NVT or NPT.
148 GitHub stars~2.8k tokensUpdated yesterday
Auto-check passed
LAMMPS ReaxFF Setup
jinzhezenggroup/computational-chemistry-agent-skills
Prepares and explains LAMMPS input scripts for reactive molecular dynamics with the ReaxFF potential, including charge equilibration and ensemble choice.
148 GitHub stars~1.8k tokensUpdated yesterday
Auto-check passed
RDKit Conformer Generator
jinzhezenggroup/computational-chemistry-agent-skills
Generates 3D molecular conformers from SMILES strings or files with RDKit, keeps the lowest-energy one per molecule, and falls back to 2D coordinates when embedding fails.
148 GitHub stars~2.4k tokensUpdated yesterday
Auto-check passed
RDKit Descriptors and Fingerprints
jinzhezenggroup/computational-chemistry-agent-skills
Computes RDKit physicochemical descriptors and molecular fingerprints from SMILES through a uv-run CLI script that skips and logs invalid molecules.
148 GitHub stars~2.3k tokensUpdated yesterday
Auto-check passed

Works with

Python

Questions about Dpdata Driver

What does Dpdata Driver do?

Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Dpdata Driver is an agent skill from jinzhezenggroup/computational-chemistry-agent-skills.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid).

When should I use Dpdata Driver?

Dpdata Driver fits situations like: working with dpdata Python API (not CLI) and you need driver-based energy/force prediction; plugin registration keys; examples of using dpdata with ASE calculators.

How do I install Dpdata Driver in Claude Code?

Run `npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a claude-code`. Or copy the skill folder (tools/dpdata-driver in jinzhezenggroup/computational-chemistry-agent-skills) into .claude/skills/dpdata-driver in your project. Claude Code loads it when a task matches its description.

How do I install Dpdata Driver in Codex?

Run `npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a codex`. Or copy the skill folder (tools/dpdata-driver in jinzhezenggroup/computational-chemistry-agent-skills) into .agents/skills/dpdata-driver in your project. Codex loads it when a task matches its description.

Can I use Dpdata Driver in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/dpdata-driver, .gemini/skills/dpdata-driver, .github/skills/dpdata-driver and .opencode/skills/dpdata-driver in your project.

What does Dpdata Driver need to run?

Going by SKILL.md and its folder, Dpdata Driver needs the command-line tools its instructions call (uv). Our summary lists: Python 3. Compatibility (from SKILL.md): Requires dpdata or uv for running dpdata.

Does Dpdata Driver access the network?

SKILL.md contains no URLs. Its commands use uv, which can reach the network depending on how they are called. This is read from the text; nothing was executed.

Is Dpdata Driver safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.

What licence does Dpdata Driver use?

Dpdata Driver is published under the LGPL-3.0-or-later licence (declared in SKILL.md). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Dpdata Driver use?

About 1k tokens (SKILL.md is roughly 4.1k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Dpdata Driver?

Skills that share tags, products or a category with Dpdata Driver: MCP Server Builder (anthropics/skills, 180k stars), PDF Processing (anthropics/skills, 180k stars), NotebookLM Research Assistant (PleasePrompto/notebooklm-skill, 7.8k stars) and Manim Video Production (browser-use/video-use, 29k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Dpdata Driver?

jinzhezenggroup (a GitHub organization) maintains it in jinzhezenggroup/computational-chemistry-agent-skills, which has 148 GitHub stars. The repository holds 62 skills in this directory. The repository was last updated on October 9, 2026.

Source: jinzhezenggroup/computational-chemistry-agent-skills on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Dpdata Driver

Facts

At a glance

What it does

When your agent uses it

Example prompts

Requirements

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Compatibility

Context cost

Safety

SKILL.md

dpdata-driver

Key idea

List supported driver keys (runtime)

Minimal workflow

Verify you got a labeled system

Example: use the ASE driver with an ASE calculator (runnable)

Example: pass a Driver object instead of a string

Hybrid driver

Notes / gotchas

Files

Compare with similar skills

Similar skills

More from jinzhezenggroup/computational-chemistry-agent-skills

Related

Questions about Dpdata Driver