sqd-chemistry SKILL.md skillA
sqd-chemistry 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/sqd-chemistry@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/sqd-chemistry/SKILL.md- Versions recorded
- 7
- Latest version
- git:20261012.5ce3b3e, committed Oct 12, 2026
- First version recorded
- Sep 12, 2026
- Size
- 4,038 bytes
- Repository stars
- 71
- License
- MIT
分子活性空间的采样子空间对角化，支持输入频数与可选 FCI 参照。.
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
# SQD 量子化学 <!-- BEGIN NATIVE SDK ACCESS --> ## 原生 SDK 路径 本能力同时支持 **Qiskit Addon SQD 的原生公开 API**。用户需要 用户 bitstrings、configuration recovery、投影子空间与费米子求解 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 sqd-chemistry` 定位环境，按[完整 SDK 工作流](../quantum-sdk-workbench/references/workflow.md)执行。模块导航：`qiskit_addon_sqd`；导航不是 API 白名单。 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 --> Agent 经 Harness 调用 sqd_local 提供的 `run_sqd_chemistry`。本 Skill 负责选择和解释，不启动计算进程。 支持结构化分子、已安装 PySCF 目录中的命名基组和可选 activeSpace；默认 H₂/STO-3G。坐标用 Å，能量用 Hartree。提供 molecule 后以其 atoms/charge 构建分子，默认键长不参与几何。使用闭壳层 RHF 轨道，活性电子数为偶数，n_alpha=n_beta 固定 M_s=0，不约束总自旋；活性轨道从冻结核之后连续选取。轨道数、样本数和子空间尺寸由用户选择。当前 PySCF 的 CI 位串使用 int64，活性空间轨道数须小于 64；分子全空间可以更大。 counts 位宽为 2×活性空间轨道数，位序 beta(n-1)…beta0 alpha(n-1)…alpha0，保留前导零；总频数由输入决定。maxSubspaceDimension 是每个自旋子空间上限，乘积才是总子空间上限。返回冻结核数、活性轨道索引、电子数和能量偏移；coreEnergyOffsetHartree 已包含核排斥能，不能再加 nuclearEnergyHartree。FCI 默认在活性轨道≤12 且行列式维数≤10000 时自动运行，required 可请求更大参考，参照对象是同一活性空间 Hamiltonian。未提供 counts 时明确标记 synthetic_uniform；HF 构型始终包含。不得把合成样本或 FCI 一致性称为量子优势。 …
Read the whole file at its exact version.
How to install
mdr add xi-zhao/openquantum/sqd-chemistry@sha256:fb38432b2da4676aThe 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_jeozdnbtx75thelm)
3 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 7 versions of this file, between Sep 12, 2026 and Oct 12, 2026, about one every 5 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20261012.5ce3b3e latest | 2026-10-12 | 5ce3b3e | 4,038 B | A | view · diff |
| git:20260924.1dc6767 | 2026-09-24 | 1dc6767 | 3,182 B | A | view · diff |
| git:20260914.0f1d7a8 | 2026-09-14 | 0f1d7a8 | 2,930 B | A | view · diff |
| git:20260914.cc4fa9e | 2026-09-14 | cc4fa9e | 2,823 B | A | view · diff |
| git:20260914.3f43b6e | 2026-09-14 | 3f43b6e | 3,011 B | A | view · diff |
| git:20260914.3138b36 | 2026-09-14 | 3138b36 | 2,894 B | A | view · diff |
| git:20260912.2aa0707 | 2026-09-12 | 2aa0707 | 1,595 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 (4038 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_jeozdnbtx75thelm GET https://markdownregistry.com/api/v1/resolve?ref=xi-zhao/openquantum/sqd-chemistry GET https://markdownregistry.com/api/v1/blob/fb38432b2da4676a58ae4e0aee7588ce534cb4d36d5504262ec50657406350c4
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.