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

dpdata-cli skillA

dpdata-cli is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP2K, ABACUS, etc.). USE WHEN you need to convert structural or trajectory files between different computational chemistry formats, or when parsing raw simulation outputs into structured training datasets (e.g., deepmd/raw, deepmd/npy, deepmd/hdf5) for DeePMD-kit..

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@sha256:7b8ee7f34dd09d18

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_ucwx6vxmjumwmuxp.svg)](https://markdownregistry.com/a/art_ucwx6vxmjumwmuxp)

0 badge views in 30 days

Versions

versioncommittedcommitsizeaudit
v1.0 latest2026-03-21 0fbe96d 8,499 BA view · diff
v1.02026-03-17 d0e4cd7 8,386 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 (8499 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_ucwx6vxmjumwmuxp
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/dpdata-cli
GET https://markdownregistry.com/api/v1/blob/7b8ee7f34dd09d184f5bb83b102d66fe26bb9df54ccfffa5daec66258039b7af

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