qcarchive-query SKILL.md skillA
qcarchive-query from xi-zhao/openquantum is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add xi-zhao/openquantum/qcarchive-query@git:20261012.5ce3b3ePins git:20261012.5ce3b3e in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- xi-zhao/openquantum
- Path
.agents/skills/qcarchive-query/SKILL.md- Versions recorded
- 2
- Latest version
- git:20261012.5ce3b3e, committed Oct 12, 2026
- First version recorded
- Sep 28, 2026
- Size
- 2,801 bytes
- Repository stars
- 71
- License
- MIT
使用 MolSSI QCPortal 查询 QCArchive 单点计算记录，按 ID 或方法、程序、基组筛选并返回分子、原子单位能量、状态和来源。仅查询既有数据，不提交计算。.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# QCArchive 数据查询 <!-- BEGIN NATIVE SDK ACCESS --> ## 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](../quantum-sdk-workbench/references/workflow.md)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。 <!-- END NATIVE SDK ACCESS --> 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。 1. 显式准备 `node scripts/setup-paper-tools.mjs qcarchive-query`，在量子组件设置启用 `qcarchive_data`。 2. 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。 3. 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。 4. 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。 5. 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。 …
Read the whole file at its exact version.
How to install
mdr add xi-zhao/openquantum/qcarchive-query@sha256:5721b11c5ce4d29bThe line at the top of this page pins the label git:20261012.5ce3b3e, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_55ipn64idbxoymxd)
1 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 2 versions of this file, between Sep 28, 2026 and Oct 12, 2026, about one every 14 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20261012.5ce3b3e latest | 2026-10-12 | 5ce3b3e | 2,801 B | A | view · diff |
| git:20260928.15104b0 | 2026-09-28 | 15104b0 | 1,790 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (2801 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
xi-zhao/openquantum · 71 stars · license MIT · pushed 2026-11-05 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_55ipn64idbxoymxd GET https://markdownregistry.com/api/v1/resolve?ref=xi-zhao/openquantum/qcarchive-query GET https://markdownregistry.com/api/v1/blob/5721b11c5ce4d29b6402702fd2f2d9b4a58f8f5ecc0101bae4f1ab576279a4e8
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.