Agent skill

Reacnetgenerator

by deepmodeling in deepmodeling/reacnetgenerator

Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports.

LGPL-3.0-or-laterAuto-check passed

Install Reacnetgenerator

skills CLI
$ npx skills add deepmodeling/reacnetgenerator --skill reacnetgenerator -a claude-code

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

GitHub CLI
$ gh skill install deepmodeling/reacnetgenerator reacnetgenerator --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/deepmodeling/reacnetgenerator.git skills-src && mkdir -p .claude/skills && cp -r skills-src/skills/reacnetgenerator .claude/skills/reacnetgenerator && 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/

Facts

Skill name
reacnetgenerator
GitHub stars
103
Used in
1 other repo
Token cost
~1.6k tokens
SKILL.md length
620 words
Files
4 (incl. references)
Skills in repo
1
Repo updated
First seen
Licence
LGPL-3.0-or-later

At a glance

Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports.

  • Works in 4 steps: Use rng-pipeline by default for standard… → Use native reacnetgenerator when the… → Use rng-query when the user already has… → …
  • The user wants to analyze LAMMPS dump/xyz/bond trajectories with ReacNetGenerator
  • SKILL.md covers 10-second quickstart, What this skill is for, References (read only when… and Tool-selection rule, plus 7 more sections
  • Calls uvx

What it does

Reacnetgenerator is an agent skill from deepmodeling/reacnetgenerator. Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports. Use when the user wants to analyze LAMMPS dump/xyz/bond trajectories with ReacNetGenerator. Handles LAMMPS dump quirks like x/y/z vs xs/ys/zs by converting to x/y/z (orthorhombic + triclinic supported via reacnet-md-tools). Can infer atomname order from a LAMMPS data file. Runs via local reacnetgenerator if available or via uvx --from reacnetgenerator .... Writes outputs into out/<inputbasename/ with logs and a summary.

Its SKILL.md is about 1.6k tokens, which your agent loads only when the skill is triggered. The skill folder holds 4 other files, including reference files (for example `references/cli.md`, `references/examples.md` and `references/pbc-and-inputs.md`). Compatibility notes: Requires uv and python3. Usually requires internet access for uvx --from ... resolution unless packages are already cached.

It works with Python. The repository describes itself as: an automatic reaction network generator for reactive molecular dynamics simulation. The licence is LGPL-3.0-or-later.

When your agent uses it

  • The user wants to analyze LAMMPS dump/xyz/bond trajectories with ReacNetGenerator

Example prompts

  • “/reacnetgenerator”

Requirements

  • Compatibility (from SKILL.md): Requires `uv` and `python3`. Usually requires internet access for `uvx --from ...` resolution unless packages are already cached.

Workflow steps

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

  1. Use rng-pipeline by default for standard LAMMPS dump workflows.
  2. Use native reacnetgenerator when the user needs official low-level flags not exposed by the wrapper.
  3. Use rng-query when the user already has .reactionabcd / .species outputs and wants analysis rather than rerunning.
  4. Use rng-webapp only when the user explicitly wants an interactive local browser UI.

What it can do on your machine

Read from SKILL.md and the folder at commit 9618b85. 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:

    • uvx

    From the folder's file list and the shell code blocks in SKILL.md.

  • Network

    No URLs in SKILL.md. Its commands use uvx, 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 `uv` and `python3`. Usually requires internet access for `uvx --from ...` resolution unless packages are already cached.

    From compatibility in the SKILL.md frontmatter.

Context cost

Reacnetgenerator loads about 1.6k tokens when it runs, and up to ~4k if it reads all its reference files. Until then it costs about 135 tokens; SKILL.md has 620 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~135
When it runs · the whole SKILL.md, loaded when a task matches
~1.6k
With references · SKILL.md plus every file in references/, read only if the agent opens them
~4k

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 deepmodeling/reacnetgenerator at commit 9618b85, republished under its LGPL-3.0-or-later licence (© deepmodeling). 620 words, ~1,555 tokens.

Download SKILL.mdSave it as .claude/skills/reacnetgenerator/SKILL.md (or your agent's skills folder). This skill also uses 3 other files; get the full folder from GitHub.
name
reacnetgenerator
description
Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports. Use when the user wants to analyze LAMMPS dump/xyz/bond trajectories with ReacNetGenerator. Handles LAMMPS dump quirks like x/y/z vs xs/ys/zs by converting to x/y/z (orthorhombic + triclinic supported via reacnet-md-tools). Can infer atomname order from a LAMMPS data file. Runs via local reacnetgenerator if available or via `uvx --from reacnetgenerator ...`. Writes outputs into `out/<input_basename>/` with logs and a summary.
compatibility
Requires `uv` and `python3`. Usually requires internet access for `uvx --from ...` resolution unless packages are already cached.
license
LGPL-3.0-or-later
metadata.author
hcustc-bot
metadata.version
2.3
metadata.repository
https://github.com/tongzhugroup/ReacNetGenerator
metadata.repositories
https://github.com/tongzhugroup/ReacNetGenerator, https://github.com/hcustc/reacnet-md-tools

ReacNetGenerator

10-second quickstart

  • Run a standard LAMMPS dump workflow:
    • uvx --refresh --from reacnet-md-tools rng-pipeline ...
  • Analyze existing outputs (no rerun):
    • uvx --refresh --from reacnet-md-tools rng-query ...

If you need full official flags (e.g. --cell, --nopbc, --use-ase, --miso, HMM matrices), use native:

  • uvx --refresh --from reacnetgenerator reacnetgenerator ...

What this skill is for

Use this skill for reactive MD post-processing when the user wants to:

  • run ReacNetGenerator on bond, dump, xyz, or extxyz trajectories
  • handle common LAMMPS trajectory issues before running analysis
  • choose between a high-level wrapper (reacnet-md-tools) and the native reacnetgenerator CLI
  • inspect generated .reactionabcd / .species outputs after a run

References (read only when needed)

Read only what is relevant:

Tool-selection rule

Choose the narrowest tool that solves the user’s request:

  1. Use rng-pipeline by default for standard LAMMPS dump workflows.
  2. Use native reacnetgenerator when the user needs official low-level flags not exposed by the wrapper.
  3. Use rng-query when the user already has .reactionabcd / .species outputs and wants analysis rather than rerunning.
  4. Use rng-webapp only when the user explicitly wants an interactive local browser UI.

Ask only for the missing inputs

Usually you only need:

  • trajectory path(s)
  • input type: bond | dump | xyz | extxyz if not obvious
  • atom names for -a/--atomname unless they can be inferred from a LAMMPS data file
  • whether the run should be treated as periodic, only if cell information is missing or ambiguous

Do not ask unnecessary questions when the trajectory already contains enough information.

Default execution policy

Preferred default: wrapper CLIs (reacnet-md-tools)

Use reacnet-md-tools for routine runs because it is safer and more agent-friendly:

  • handles standard LAMMPS dump workflows
  • can infer atom names from nearby .data files
  • writes outputs into a predictable out/<basename>/ directory
  • reduces manual CLI assembly errors

When running the wrapper from an agent, prefer uvx so the latest published version is resolved automatically:

bash
uvx --refresh --from reacnet-md-tools rng-pipeline --help
uvx --refresh --from reacnet-md-tools rng-query --help
Fallback: native reacnetgenerator

Use native reacnetgenerator when the user explicitly needs official flags such as:

  • --miso
  • --use-ase
  • --ase-cutoff-mult
  • --ase-pair-cutoffs
  • --nopbc
  • --cell
  • -n/--nproc
  • -s/--selectatoms
  • --matrixa
  • --matrixb
  • --urls

If using native CLI, follow the official flag semantics in references/cli.md.

Decision rules

Show full SKILL.md (253 more words)Show less
Input type
  • If the file clearly looks like a LAMMPS dump (ITEM: blocks), treat it as dump.
  • If the input is a bond trajectory such as bonds.reaxc, treat it as bond / lammpsbondfile.
  • If the input is .xyz, treat it as xyz unless it is explicitly extxyz.
PBC / cell

Read references/pbc-and-inputs.md when choosing --cell or --nopbc.

Short version:

  • For LAMMPS dump/lammpstrj with valid BOX BOUNDS, do not ask for --cell.
  • For XYZ without cell info, ask whether the system should be treated as periodic.
  • Use --nopbc only when the run is truly non-periodic, already unwrapped/reconstructed, or lacks meaningful periodic cell semantics.
HMM
  • For a quick first pass, use --nohmm unless the user explicitly wants HMM behavior.
  • If the user asks for more faithful / publication-style treatment and knows what HMM means here, allow HMM by omitting --nohmm.

Post-analysis rule

If the user already has outputs such as:

  • .reactionabcd
  • .species
  • generated HTML / SVG / JSON reports

prefer post-analysis over rerunning. Use rng-query first unless the user specifically wants the raw files opened or a browser UI.

Output expectations

For normal runs, make outputs predictable and easy to inspect:

  • run.log
  • generated *.html, *.svg, *.json, *.species, *.reaction*
  • summary.md if using the wrapper workflow

Working style

  • Prefer non-interactive commands unless you truly have a TTY.
  • Prefer explicit paths over implicit discovery when multiple candidate files exist.
  • Stop and ask if atom-type inference is ambiguous.
  • Do not invent unsupported flags; use the official CLI definitions from references/cli.md.

Quick references

© deepmodeling, LGPL-3.0-or-later. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file

Files

SKILL.md and 3 other files (references) in skills/reacnetgenerator of deepmodeling/reacnetgenerator.

  • SKILL.md
  • references/cli.md
  • references/examples.md
  • references/pbc-and-inputs.md

Open the folder on GitHubat commit 9618b85

Used in 1 other repository

We found 1 copy of this SKILL.md (exact, near-identical or edited) in other folders, from 1 other GitHub owner. This page covers the copy in deepmodeling/reacnetgenerator, which our catalogue first saw on October 7, 2026.

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Works with

Questions about Reacnetgenerator

What does Reacnetgenerator do?

Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports. Reacnetgenerator is an agent skill from deepmodeling/reacnetgenerator. Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports.

When should I use Reacnetgenerator?

Reacnetgenerator fits situations like: the user wants to analyze LAMMPS dump/xyz/bond trajectories with ReacNetGenerator.

How do I install Reacnetgenerator in Claude Code?

Run `npx skills add deepmodeling/reacnetgenerator --skill reacnetgenerator -a claude-code`. Or copy the skill folder (skills/reacnetgenerator in deepmodeling/reacnetgenerator) into .claude/skills/reacnetgenerator in your project. Claude Code loads it when a task matches its description.

How do I install Reacnetgenerator in Codex?

Run `npx skills add deepmodeling/reacnetgenerator --skill reacnetgenerator -a codex`. Or copy the skill folder (skills/reacnetgenerator in deepmodeling/reacnetgenerator) into .agents/skills/reacnetgenerator in your project. Codex loads it when a task matches its description.

Can I use Reacnetgenerator 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 deepmodeling/reacnetgenerator --skill reacnetgenerator -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/reacnetgenerator, .gemini/skills/reacnetgenerator, .github/skills/reacnetgenerator and .opencode/skills/reacnetgenerator in your project.

What does Reacnetgenerator need to run?

Going by SKILL.md and its folder, Reacnetgenerator needs the command-line tools its instructions call (uvx). Compatibility (from SKILL.md): Requires `uv` and `python3`. Usually requires internet access for `uvx --from ...` resolution unless packages are already cached..

Does Reacnetgenerator access the network?

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

Is Reacnetgenerator 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 Reacnetgenerator use?

Reacnetgenerator 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 Reacnetgenerator use?

About 1.6k tokens (SKILL.md is roughly 6.2k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full. Its references folder adds about 2.4k tokens, read only when the agent opens those files.

What are the alternatives to Reacnetgenerator?

Skills that share tags, products or a category with Reacnetgenerator: 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, 28k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Reacnetgenerator?

deepmodeling (a GitHub organization) maintains it in deepmodeling/reacnetgenerator, which has 103 GitHub stars. The repository was last updated on October 5, 2026.

Source: deepmodeling/reacnetgenerator on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.