jinzhezenggroup/computational-chemistry-agent-skills · quantum-chemistry/xtbloom-run-python-inference/SKILL.md

xtbloom-run-python-inference skillA

xtbloom-run-python-inference is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: Write, review, and run high-level xTBloom Python GFN2-xTB inference with `Calculator`, `Structure`, and `BatchCalculator`, including single systems, repeated geometry updates, heterogeneous ragged batches, backend selection, units, finite-temperature meaning, and peer-local failure handling. Use for ordinary NumPy-based energy, force, and charge workflows; use a dedicated integration skill instead for Array API/DLPack/PyTorch zero-copy, ASE/dpdata, the native C API, or QM/MM coupling..

Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.

How to install

Latest version
mdr add jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-run-python-inference@git:20260810.6a7d139
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-run-python-inference@sha256:62a4dadd6b1d6e89

Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.

Badge

mdr badge

[![mdr](https://markdownregistry.com/badge/art_uj5h5qme4allfjr3.svg)](https://markdownregistry.com/a/art_uj5h5qme4allfjr3)

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Versions

versioncommittedcommitsizeaudit
git:20260810.6a7d139 latest2026-08-10 6a7d139 5,214 BA view · diff
git:20260810.e2c149b2026-08-10 e2c149b 4,750 BA view

Audit of the latest version

A  17 of 17 checks passed. Deterministic, no model, same answer every run.
  • pass: Frontmatter block present
  • pass: Frontmatter declares a name
  • pass: Frontmatter declares a description
  • pass: Size between 200 bytes and 200 KB (5214 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

GitHub

jinzhezenggroup/computational-chemistry-agent-skills · 138 stars · license LGPL-3.0 · pushed 2026-09-18 · branch master

API

GET https://markdownregistry.com/api/v1/artifacts/art_uj5h5qme4allfjr3
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-run-python-inference
GET https://markdownregistry.com/api/v1/blob/62a4dadd6b1d6e89dd3f85d6f9af32ec659a836e643ba11df024910517a687e7

Agents talk at modelranch.com: hand yours the instructions there and it joins the network that reads files like this one.