PR Design Doc
OpenHands/OpenHands
For a non-trivial pull request, write a self-contained HTML design doc under the temporary .pr/ directory and link a visibility-appropriate preview in the PR description, so maintainers grasp the…
Define and maintain machine-readable research project state for multi-stage computational chemistry work.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill research-orchestrator -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist research-orchestrator --agent claude-codeProject scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .claude/skills && cp -r skills-src/procedures/research-orchestrator .claude/skills/research-orchestrator && rm -rf skills-srcUse ~/.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/
Install the "research-orchestrator" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/research-orchestrator into .claude/skills/research-orchestrator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "research-orchestrator", 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 install https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/research-orchestratorType 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.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill research-orchestrator -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist research-orchestrator --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .agents/skills && cp -r skills-src/procedures/research-orchestrator .agents/skills/research-orchestrator && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "research-orchestrator" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/research-orchestrator into .agents/skills/research-orchestrator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "research-orchestrator", 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.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill research-orchestrator -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist research-orchestrator --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/procedures/research-orchestrator .cursor/skills/research-orchestrator && rm -rf skills-srcUse ~/.cursor/skills/ instead of .cursor/skills for a personal install.
Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/
Install the "research-orchestrator" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/research-orchestrator into .cursor/skills/research-orchestrator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "research-orchestrator", 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 https://github.com/JCLiuGroup/AI-Computational-Chemist.git --path procedures/research-orchestrator--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill research-orchestrator -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist research-orchestrator --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/procedures/research-orchestrator .gemini/skills/research-orchestrator && rm -rf skills-srcUse ~/.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/
Install the "research-orchestrator" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/research-orchestrator into .gemini/skills/research-orchestrator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "research-orchestrator", 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.
$ gh skill install JCLiuGroup/AI-Computational-Chemist research-orchestratorInstalls 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).
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill research-orchestrator -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .github/skills && cp -r skills-src/procedures/research-orchestrator .github/skills/research-orchestrator && rm -rf skills-srcUse ~/.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/
Install the "research-orchestrator" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/research-orchestrator into .github/skills/research-orchestrator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "research-orchestrator", 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.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill research-orchestrator -a opencodeOpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist research-orchestrator --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/procedures/research-orchestrator .opencode/skills/research-orchestrator && rm -rf skills-srcUse ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.
OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/
Install the "research-orchestrator" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/research-orchestrator into .opencode/skills/research-orchestrator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "research-orchestrator", 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.
research-orchestratorDefine and maintain machine-readable research project state for multi-stage computational chemistry work.
Research Orchestrator is an agent skill from JCLiuGroup/AI-Computational-Chemist. Define and maintain machine-readable research project state for multi-stage computational chemistry work. Use when a project needs task DAGs, artifact registries, decision logs, ready/blocked task checks, or structured handoff between cognitive roles and deterministic tool skills.
Its SKILL.md is about 1.8k tokens, which your agent loads only when the skill is triggered. The skill folder holds 240 other files, including scripts and reference files (for example `examples/README.md`, `examples/blocked-project/.research/project.yaml` and `examples/blocked-project/.research/tasks/T001.yaml`).
It sits in Development, covering Architecture decision records.
7 steps, taken from the first numbered list in SKILL.md.
Read from SKILL.md and the folder at commit e27b555. It shows what the files ask for, not the result of running them.
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.
Ships 1 file in scripts/, which the agent can run.
Shell commands in SKILL.md call:
uvFrom the folder's file list and the shell code blocks in SKILL.md.
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.
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Research Orchestrator loads about 1.8k tokens when it runs, and up to ~26k if it reads all its reference files. Until then it costs about 76 tokens; SKILL.md has 712 words of instructions outside code blocks.
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.
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.
Its licence (Custom licence) doesn't allow us to republish the file, so here is its outline and opening line. It has 712 words (~1,773 tokens).
“This procedure owns durable project state, handoffs, readiness, permissions, gates, and execution ownership. It does not own the scientific lifecycle (comp-chem-workflow), reviewer-response semantics (review-response), or any engine, structure, HPC, visualization, or report operation. A task's skill remains authoritative for doing…”
SKILL.md and 232 other files (scripts, references) in procedures/research-orchestrator of JCLiuGroup/AI-Computational-Chemist.
Open the folder on GitHubat commit e27b555
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 JCLiuGroup/AI-Computational-Chemist, which our catalogue first saw on October 7, 2026.
Research Orchestrator 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.
| Skill | Stars | Used in | Tokens | Auto-check | Licence | Repo updated |
|---|---|---|---|---|---|---|
| Research Orchestrator this skillJCLiuGroup/AI-Computational-Chemist | 145 | 1 repos | ~1.8k | Automated safety check: Pass | Custom licence | |
| PR Design DocOpenHands/OpenHands | 90k | — | ~2.4k | Automated safety check: Pass | MIT | |
| Cto AdvisorIbrahim-3d/orchestrator-supaconductor | 380 | 4 repos | ~2.4k | Automated safety check: Pass | MIT | |
| Improve Codebase Architectureywwynm/EverythingDone | 144 | 15 repos | ~1.3k | Automated safety check: Pass | GPL-3.0 | |
| Domain Modelingbrim-borium/spotify_sdk | 166 | 5 repos | ~806 | Automated safety check: Pass | Apache-2.0 | |
| Design Doc MermaidSpillwaveSolutions/design-doc-mermaid | 175 | 1 repos | ~5.6k | Automated safety check: Pass | None |
OpenHands/OpenHands
For a non-trivial pull request, write a self-contained HTML design doc under the temporary .pr/ directory and link a visibility-appropriate preview in the PR description, so maintainers grasp the…
Ibrahim-3d/orchestrator-supaconductor
Technical leadership guidance for engineering teams, architecture decisions, and technology strategy.
ywwynm/EverythingDone
Find deepening opportunities in a codebase, informed by the domain language in CONTEXT.md and the decisions in docs/adr/.
brim-borium/spotify_sdk
Build and sharpen a project's domain model. An agent skill from brim-borium/spotify_sdk.
SpillwaveSolutions/design-doc-mermaid
Create Mermaid diagrams (flowchart, sequence, class, ER, state, C4, architecture) from text or source code.
DrCatHicks/learning-opportunities
Facilitates deliberate skill development during AI-assisted coding.
JCLiuGroup/AI-Computational-Chemist
Entry point and controller for computational chemistry and materials workflows.
JCLiuGroup/AI-Computational-Chemist
Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems.
JCLiuGroup/AI-Computational-Chemist
DeePMD-kit and Deep Potential Molecular Dynamics workflows. An agent skill from JCLiuGroup/AI-Computational-Chemist.
JCLiuGroup/AI-Computational-Chemist
Prepare, validate, and troubleshoot Gaussian molecular quantum chemistry jobs.
JCLiuGroup/AI-Computational-Chemist
Prepare, validate, run, resume, troubleshoot, and analyze GROMACS molecular dynamics.
JCLiuGroup/AI-Computational-Chemist
Submit, monitor, and recover computational chemistry jobs locally, over approved SSH targets, or through Slurm/PBS schedulers.
Categories
Define and maintain machine-readable research project state for multi-stage computational chemistry work. Research Orchestrator is an agent skill from JCLiuGroup/AI-Computational-Chemist. Define and maintain machine-readable research project state for multi-stage computational chemistry work.
Research Orchestrator fits situations like: A project needs task DAGs; artifact registries; ready/blocked task checks; structured handoff between cognitive roles and deterministic tool skills.
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill research-orchestrator -a claude-code`. Or copy the skill folder (procedures/research-orchestrator in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/research-orchestrator in your project. Claude Code loads it when a task matches its description.
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill research-orchestrator -a codex`. Or copy the skill folder (procedures/research-orchestrator in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/research-orchestrator in your project. Codex loads it when a task matches its description.
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 research-orchestrator -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/research-orchestrator, .gemini/skills/research-orchestrator, .github/skills/research-orchestrator and .opencode/skills/research-orchestrator in your project.
Going by SKILL.md and its folder, Research Orchestrator needs the command-line tools its instructions call (uv).
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.
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.
Research Orchestrator has a licence file (the repository's licence) that doesn't match a standard licence. Read it on GitHub before reusing the skill.
About 1.8k tokens (SKILL.md is roughly 7.1k 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 24k tokens, read only when the agent opens those files.
Skills that share tags, products or a category with Research Orchestrator: PR Design Doc (OpenHands/OpenHands, 90k stars), Cto Advisor (Ibrahim-3d/orchestrator-supaconductor, 380 stars), Improve Codebase Architecture (ywwynm/EverythingDone, 144 stars) and Domain Modeling (brim-borium/spotify_sdk, 166 stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 145 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.