Agent skill

Dpdata Minimizer

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

LGPL-3.0Auto-check passed

Install Dpdata Minimizer

skills CLI

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

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

GitHub CLI

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

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-minimizer -a codex

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

GitHub CLI

$ gh skill install jinzhezenggroup/computational-chemistry-agent-skills dpdata-minimizer --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-minimizer .agents/skills/dpdata-minimizer && 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-minimizer" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-minimizer into .agents/skills/dpdata-minimizer/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-minimizer", 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-minimizer -a cursor

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

GitHub CLI

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

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

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-minimizer -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-minimizer .github/skills/dpdata-minimizer && 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-minimizer" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-minimizer into .github/skills/dpdata-minimizer/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-minimizer", 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-minimizer -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-minimizer --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-minimizer .opencode/skills/dpdata-minimizer && 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-minimizer" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/tools/dpdata-minimizer into .opencode/skills/dpdata-minimizer/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dpdata-minimizer", 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-minimizer
GitHub stars: 148
Token cost: ~669 tokens
SKILL.md length: 174 words
Files: 1
Skills in repo: 62
Repo updated: Oct 9, 2026
First seen: Oct 7, 2026
Licence: LGPL-3.0

At a glance

Works in 3 steps: Construct a driver → Construct a minimizer (or let dpdata do… → Call System.minimize(...)
Doing geometry optimization/minimization through dpdata Python API
SKILL.md covers Key idea, List supported minimizer keys…, Relationship to drivers… and Runnable example: ASE…, plus 1 more section
Calls uv

What it does

Dpdata Minimizer is an agent skill from jinzhezenggroup/computational-chemistry-agent-skills. Minimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). Use when doing geometry optimization/minimization through dpdata Python API.

Its SKILL.md is about 670 tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts.

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.

When your agent uses it

Doing geometry optimization/minimization through dpdata Python API

Example prompts

“/dpdata-minimizer”

Requirements

Python 3

Workflow steps

3 steps, taken from the first numbered list in SKILL.md.

Construct a driver
Construct a minimizer (or let dpdata do it by passing the right kwargs)
Call System.minimize(...)

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.

Context cost

Dpdata Minimizer loads about 669 tokens when it runs. Until then it costs about 74 tokens; SKILL.md has 174 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~74
When it runs · the whole SKILL.md, loaded when a task matches: ~669

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 licence (© jinzhezenggroup). 174 words, ~669 tokens.

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

name: dpdata-minimizer
description: Minimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). Use when doing geometry optimization/minimization through dpdata Python API.

dpdata-minimizer

Use dpdata “minimizer plugins” to optimize/minimize geometry and return a dpdata.LabeledSystem.

Key idea

A Minimizer performs geometry optimization (updates coordinates) and returns labeled results.
dpdata exposes this as:

python

System.minimize(*args, minimizer: str|Minimizer, **kwargs) -> LabeledSystem

List supported minimizer keys (runtime)

python

from dpdata.driver import Minimizer

print(sorted(Minimizer.get_minimizers().keys()))

In the current dpdata repo, minimizer keys include:

ase
sqm

Relationship to drivers (important)

Some minimizers require a dpdata Driver object.

Example: ASEMinimizer takes a dpdata Driver in its constructor:

minimizer="ase" requires driver=<dpdata Driver> (e.g. the ASE driver wrapping an ASE calculator).

So you generally do:

Construct a driver
Construct a minimizer (or let dpdata do it by passing the right kwargs)
Call System.minimize(...)

Runnable example: ASE minimizer with an ASE calculator

Use uv inline script metadata so the example runs reproducibly with uv run.

python

# /// script
# requires-python = ">=3.12"
# dependencies = [
#   "dpdata",
#   "numpy",
#   "ase",
# ]
# ///

import numpy as np
from ase.calculators.emt import EMT

from dpdata.driver import Driver
from dpdata.system import System

open("tmp.xyz", "w").write("""2\n\nH 0 0 0\nH 0 0 0.74\n""")

sys = System("tmp.xyz", fmt="xyz")

# Build a dpdata driver that can provide energies/forces to ASE optimizers.
ase_driver = Driver.get_driver("ase")(calculator=EMT())

# Minimize using the ASE minimizer plugin.
# NOTE: ASEMinimizer expects `driver` (not `calculator`) as input.
ls = sys.minimize(minimizer="ase", driver=ase_driver, fmax=0.05, max_steps=5)

print("coords", np.array(ls.data["coords"]).shape)
print("energies", np.array(ls.data["energies"]))
print("forces", np.array(ls.data["forces"]).shape)

Notes / gotchas

System.minimize(...) accepts either a minimizer key string or a Minimizer object.
If you previously used System.predict(driver="ase", calculator=...), be aware that minimization is different: you need to pass a driver into the minimizer (ASEMinimizer does not accept calculator=).
sqm minimizer requires AmberTools sqm executable and typically won’t be runnable in CI.

Files

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

Open the folder on GitHubat commit 5c19e75

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Dpdata Minimizer 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.

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Works with

Python

Questions about Dpdata Minimizer

What does Dpdata Minimizer do?

Minimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). Dpdata Minimizer is an agent skill from jinzhezenggroup/computational-chemistry-agent-skills.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm).

When should I use Dpdata Minimizer?

Dpdata Minimizer fits situations like: doing geometry optimization/minimization through dpdata Python API.

How do I install Dpdata Minimizer in Claude Code?

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

How do I install Dpdata Minimizer in Codex?

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

Can I use Dpdata Minimizer 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-minimizer -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-minimizer, .gemini/skills/dpdata-minimizer, .github/skills/dpdata-minimizer and .opencode/skills/dpdata-minimizer in your project.

What does Dpdata Minimizer need to run?

Going by SKILL.md and its folder, Dpdata Minimizer needs the command-line tools its instructions call (uv). Our summary lists: Python 3.

Does Dpdata Minimizer 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 Minimizer 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 Minimizer use?

Dpdata Minimizer is published under the LGPL-3.0 licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Dpdata Minimizer use?

About 669 tokens (SKILL.md is roughly 2.7k 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 Minimizer?

Skills that share tags, products or a category with Dpdata Minimizer: 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 Minimizer?

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 Minimizer

Facts

At a glance

What it does

When your agent uses it

Example prompts

Requirements

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Context cost

Safety

SKILL.md

dpdata-minimizer

Key idea

List supported minimizer keys (runtime)

Relationship to drivers (important)

Runnable example: ASE minimizer with an ASE calculator

Notes / gotchas

Files

Compare with similar skills

Similar skills

More from jinzhezenggroup/computational-chemistry-agent-skills

Related

Questions about Dpdata Minimizer