Assemble stage-synthesis or final .docx reports from computed results.

Custom licenceAuto-check passedDocuments & Office

Install Report

skills CLI
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill report -a claude-code

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

GitHub CLI
$ gh skill install JCLiuGroup/AI-Computational-Chemist report --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/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .claude/skills && cp -r skills-src/tools/report .claude/skills/report && 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
report
GitHub stars
143
Used in
1 other repo
Token cost
~845 tokens
SKILL.md length
319 words
Files
14 (incl. scripts, references)
Skills in repo
21
Repo updated
First seen
Licence
Custom licence

At a glance

Assemble stage-synthesis or final .docx reports from computed results.

  • Works in 4 steps: Choose stage synthesis unless claims are… → Load manifest.yaml routes, run the… → Contract any new figures before… → …
  • Interim review packets after a calculation wave
  • SKILL.md covers Required inputs, Route map, Workflow and Hard guardrails
  • Runs Python scripts from its folder; calls uv

What it does

Report is an agent skill from JCLiuGroup/AI-Computational-Chemist. Assemble stage-synthesis or final .docx reports from computed results. Use for interim review packets after a calculation wave, or as the final deliverable of peer-review responses, calculation reports, and reproductions when accepted claims must be handed to humans with figures, captioned relative-energy tables, and structure figures paired with their data. Encodes report maturity gates: stage reports disclose pending follow-up; final reports consume accepted claims by default.

Its SKILL.md is about 850 tokens, which your agent loads only when the skill is triggered. The skill folder holds 16 other files, including scripts and reference files (for example `examples/README.md`, `examples/manifest.json` and `manifest.yaml`).

It sits in Documents & Office, covering Word documents. It works with Microsoft Word.

When your agent uses it

  • Interim review packets after a calculation wave
  • As the final deliverable of peer-review responses
  • Calculation reports
  • Reproductions when accepted claims must be handed to humans with figures

Example prompts

  • “/report”

Requirements

  • Python 3

Workflow steps

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

  1. Choose stage synthesis unless claims are accepted, waivers and limitations are
  2. Load manifest.yaml routes, run the pre-report checks in references/validation.md,
  3. Contract any new figures before plotting, build the report manifest, and run
  4. Validate the rendered document; in final mode also complete

What it can do on your machine

Read from SKILL.md and the folder at commit e27b555. 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

    Ships 3 files in scripts/ (Python), which the agent can run.

    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

Report loads about 845 tokens when it runs, and up to ~18k if it reads all its reference files. Until then it costs about 123 tokens; SKILL.md has 319 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~123
When it runs · the whole SKILL.md, loaded when a task matches
~845
With references · SKILL.md plus every file in references/, read only if the agent opens them
~18k

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); the scripts in this folder are not scanned.

SKILL.md

Its licence (Custom licence) doesn't allow us to republish the file, so here is its outline and opening line. It has 319 words (~845 tokens).

“Build one of two post-result deliverables: a stage synthesis from validated but unaccepted evidence, or a final .docx from accepted claims and explicit waivers. Do not put report tasks on the first engine/HPC submission critical path.”

— opening of SKILL.md by JCLiuGroup, Custom licence
name
report

Read the full SKILL.md on GitHub

Files

SKILL.md and 13 other files (scripts, references) in tools/report of JCLiuGroup/AI-Computational-Chemist.

  • SKILL.md
  • examples/README.md
  • examples/manifest.json
  • manifest.yaml
  • references/computational-chemistry-figure-style.md
  • references/figure-archetype-atlas.md
  • references/figure-contract.md
  • references/figure-layout-qa.md
  • references/final-package-checklist.md
  • references/running.md
  • references/validation.md
  • scripts/aicc_figure_style.py
  • scripts/build_report.py
  • scripts/check_figure_images.py

Open the folder on GitHubat commit e27b555

Used in 1 other repository

We found 2 copies of this SKILL.md (exact, near-identical or edited) in other folders, from 1 other GitHub owner. This page covers the copy in JCLiuGroup/AI-Computational-Chemist, which our catalogue first saw on October 7, 2026.

Compare with similar skills

Report 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.

Report compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
Report this skillJCLiuGroup/AI-Computational-Chemist1431 repos~845Automated safety check: PassCustom licence
Review Papermaxwell2732/my-submission-formatting-agent111—~1.2kAutomated safety check: PassNone
Bibliographyaipoch/medical-research-skills2k—~1.6kAutomated safety check: PassMIT
Response Letteraipoch/medical-research-skills2k—~2.1kAutomated safety check: PassMIT
Paper Sprint Reviewaipoch/medical-research-skills2k—~2kAutomated safety check: PassMIT
Biomedical PaperLeoYeAI/openclaw-master-skills2.2k—~3.3kAutomated safety check: PassMIT

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More from JCLiuGroup/AI-Computational-Chemist

All 21 skills in this repo
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  • Comp Chem Workflow

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    Entry point and controller for computational chemistry and materials workflows.

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  • Cp2k

    JCLiuGroup/AI-Computational-Chemist

    Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems.

    143 GitHub starsUsed in 1 repo~1.7k tokens
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  • Deepmd

    JCLiuGroup/AI-Computational-Chemist

    DeePMD-kit and Deep Potential Molecular Dynamics workflows. An agent skill from JCLiuGroup/AI-Computational-Chemist.

    143 GitHub starsUsed in 1 repo~780 tokens
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  • Gaussian

    JCLiuGroup/AI-Computational-Chemist

    Prepare, validate, and troubleshoot Gaussian molecular quantum chemistry jobs.

    143 GitHub starsUsed in 1 repo~1k tokens
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  • Gromacs

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Works with

Questions about Report

What does Report do?

Assemble stage-synthesis or final .docx reports from computed results. Report is an agent skill from JCLiuGroup/AI-Computational-Chemist.docx reports from computed results.

When should I use Report?

Report fits situations like: interim review packets after a calculation wave; as the final deliverable of peer-review responses; calculation reports; reproductions when accepted claims must be handed to humans with figures.

How do I install Report in Claude Code?

Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill report -a claude-code`. Or copy the skill folder (tools/report in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/report in your project. Claude Code loads it when a task matches its description.

How do I install Report in Codex?

Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill report -a codex`. Or copy the skill folder (tools/report in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/report in your project. Codex loads it when a task matches its description.

Can I use Report 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 JCLiuGroup/AI-Computational-Chemist --skill report -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/report, .gemini/skills/report, .github/skills/report and .opencode/skills/report in your project.

What does Report need to run?

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

Does Report 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 Report 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. The check reads SKILL.md only: the scripts in the folder are not scanned, so read them before running anything.

What licence does Report use?

Report has a licence file (the repository's licence) that doesn't match a standard licence. Read it on GitHub before reusing the skill.

How many tokens does Report use?

About 845 tokens (SKILL.md is roughly 3.4k 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 17k tokens, read only when the agent opens those files.

What are the alternatives to Report?

Skills that share tags, products or a category with Report: Review Paper (maxwell2732/my-submission-formatting-agent, 111 stars), Bibliography (aipoch/medical-research-skills, 2k stars), Response Letter (aipoch/medical-research-skills, 2k stars) and Paper Sprint Review (aipoch/medical-research-skills, 2k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Report?

JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 143 GitHub stars. The repository holds 21 skills in this directory. The repository was last updated on September 27, 2026.

Source: JCLiuGroup/AI-Computational-Chemist on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.