dpdata-cli SKILL.md skillA
dpdata-cli from jinzhezenggroup/computational-chemistry-agent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dpdata-cli@v1.0Pins v1.0 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jinzhezenggroup/computational-chemistry-agent-skills
- Path
data-processing/dpdata-cli/SKILL.md- Versions recorded
- 2
- Latest version
- v1.0, committed Mar 21, 2026
- First version recorded
- Mar 17, 2026
- Size
- 8,499 bytes
- Repository stars
- 156
- License
- LGPL-3.0
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.
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
# dpdata CLI
dpdata is a tool for manipulating multiple atomic simulation data formats. This skill enables format conversion between various DFT/MD software outputs via command line.
## Quick Start
Run dpdata via uvx:
```bash
uvx dpdata <from_file> [options]
```
## Command Line Usage
```text
dpdata: Manipulating multiple atomic simulation data formats
usage: dpdata [-h] [--to_file TO_FILE] [--from_format FROM_FORMAT]
[--to_format TO_FORMAT] [--no-labeled] [--multi]
[--type-map TYPE_MAP [TYPE_MAP ...]] [--version]
from_file
```
### Arguments
| Argument | Description |
| --------------------- | ----------------------------------------------------- |
| `from_file` | Read data from a file (positional) |
| `--to_file`, `-O` | Dump data to a file |
| `--from_format`, `-i` | Format of from_file (default: "auto") |
| `--to_format`, `-o` | Format of to_file |
| `--no-labeled`, `-n` | Labels aren't provided (default: False) |
…Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dpdata-cli@sha256:7b8ee7f34dd09d18The line at the top of this page pins the label v1.0, 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_ucwx6vxmjumwmuxp)
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Versions
The registry has recorded 2 versions of this file, between Mar 17, 2026 and Mar 21, 2026, about one every 4 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v1.0 latest | 2026-03-21 | 0fbe96d | 8,499 B | A | view · diff |
| v1.0 | 2026-03-17 | d0e4cd7 | 8,386 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 (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
jinzhezenggroup/computational-chemistry-agent-skills · 156 stars · license LGPL-3.0 · pushed 2026-11-02 · 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
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.
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