jinzhezenggroup/computational-chemistry-agent-skills · tools/dpdata-cli/SKILL.md

dpdata-cli skillA

dpdata-cli is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: Convert and manipulate atomic simulation data formats using dpdata CLI. Use when converting between DFT/MD output formats or preparing DeePMD-kit training data. Supports 50+ formats including deepmd, xyz or extxyz, ABACUS, VASP, LAMMPS, CP2K, etc..

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/dpdata-cli@v1.0
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dpdata-cli@sha256:3f845813722dac51

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_cuktbcnssg4fehg7.svg)](https://markdownregistry.com/a/art_cuktbcnssg4fehg7)

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Versions

versioncommittedcommitsizeaudit
v1.0 latest2026-08-19 63cc169 10,235 BA view · diff
v1.02026-02-26 0cabcb4 8,386 BA view · diff
v1.02026-02-25 6805f92 5,879 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 (10235 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_cuktbcnssg4fehg7
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/dpdata-cli
GET https://markdownregistry.com/api/v1/blob/3f845813722dac514aa670053c41e64cff3fecc4fed56a414839af1577d4740a

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