Getting it into your agent
One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.
npx skills add xi-zhao/OpenQuantum --skill qcarchive-querygit clone --depth 1 https://github.com/xi-zhao/OpenQuantumWrote this? Show the measurements
A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.
[](https://agentmods.dev/skills/xi-zhao/openquantum/qcarchive-query)<a href="https://agentmods.dev/skills/xi-zhao/openquantum/qcarchive-query"><img src="https://agentmods.dev/badge/skills/xi-zhao/openquantum/qcarchive-query/github.svg" alt="Measured on agentmods" height="20"></a>Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.
<a href="https://agentmods.dev/skills/xi-zhao/openquantum/qcarchive-query"><img src="https://agentmods.dev/badge/skills/xi-zhao/openquantum/qcarchive-query.svg" alt="Reviewed on agentmods" width="80" height="20"></a>What it costs to keep this loaded
Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.
| Model | Per session | Once invoked |
|---|---|---|
| Fable 5.1 | $0.00053 | $0.00723 |
| Opus 5.5 | $0.00021 | $0.00289 |
| Sonnet 5.5 | $0.00011 | $0.00145 |
| Haiku 4.5 | $0.00005 | $0.00072 |
Grade A, and why
qcarchive-query scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 4d ago.
A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.
Nothing flagged
None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.
What it actually says
QCArchive 数据查询
原生 SDK 路径
本能力同时支持 QCArchive Portal 的原生公开 API。用户需要 PortalClient、分子、记录、dataset、查询与任务提交接口 时，由 Agent 在固定依赖环境中编写和运行任务代码，不限于下文便捷 Tool 的预设模型。
使用 node scripts/sdk-access.mjs inspect qcarchive-query 定位环境，按完整 SDK 工作流执行。模块导航：qcportal；导航不是 API 白名单。
本地程序构建与外部调用分开；账户、凭据、费用、设备操作和数据外发沿用宿主及用户授权。原生 SDK 访问不自动启用服务。
下文关于模型、门集、输入与预算的限制描述便捷 Tool 的合同；原生 SDK 另受上游版本、可选依赖、宿主资源与用户授权约束。已禁用或被拒绝的动作不能借代码路径绕过。执行状态和科研验收分别报告。
适用于检索已有量子化学结果、核对计算条件和收集可追溯参考。实时小分子计算仍使用现有 PySCF/SQD 能力。
- 显式准备
node scripts/setup-paper-tools.mjs qcarchive-query，在量子组件设置启用qcarchive_data。 - 用户设置
QCPORTAL_ADDRESS；私有服务同时设置QCPORTAL_USERNAME与QCPORTAL_PASSWORD。公开服务可匿名查询。配置通过 Harness 凭据引用注入，不能写进 Tool 参数或报告。 - 调用
query_qcarchive_singlepoints：选recordIds或program/method/basis筛选；limit只限制返回记录数，不代表命中总数。 - 解释结果时保留 server、recordId、status、program、method、basis、分子电荷、多重度和 provenance。几何为 bohr，energyHartree 为 hartree；缺失结果保持 null。
- 与 SQD/PySCF 对照前核对几何、基组、方法、电荷、多重度、活性空间和单位。记录查询成功不等于数值正确或科学验收通过。
连接默认关闭；缺少服务器地址或凭据只填一半时在发请求前失败。仅允许配置服务器的 HTTPS（本地回环可 HTTP），不提供任意 URL、文件下载、提交、修改或删除接口。账户、读权限与服务器兼容性由用户配置；本地协议测试不代表真实服务已联通。
来源：QCArchive、QCPortal 查询文档。QCPortal 0.70，BSD-3-Clause。
What ships with it
6 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.
What this file has done since we first saw it
Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.
- 4d ago Changed · +13 lines 5721b11c5ce4
- 18d ago First seen · 19 lines · 53 tokens per session scan A 6a4d1195f622
qcarchive-query is a skill published in the GitHub repository xi-zhao/OpenQuantum (75 stars, last pushed yesterday), licensed MIT. It adds 53 tokens to every session and 723 once invoked, about $0.0002 per session on Opus 5.5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-09-29.
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