dpdata-driver SKILL.md skillA
dpdata-driver 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-driver@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
tools/dpdata-driver/SKILL.md- Versions recorded
- 1
- Latest version
- v1.0, committed Mar 23, 2026
- Size
- 4,151 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Use dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Use when working with dpdata Python API (not CLI) and you need driver-based energy/force prediction, plugin registration keys, or examples of using dpdata with ASE calculators or DeePMD models.
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-driver
Use dpdata “driver plugins” to **label** a `dpdata.System` (predict energies/forces/virials) and obtain a `dpdata.LabeledSystem`.
## Key idea
- A **Driver** converts an unlabeled `System` into a `LabeledSystem` by computing:
- `energies` (required)
- `forces` (optional but common)
- `virials` (optional)
In dpdata, this is exposed as:
- `System.predict(*args, driver="dp", **kwargs) -> LabeledSystem`
`driver` can be:
- a **string key** (plugin name), e.g. `"ase"`, `"dp"`, `"gaussian"`
- a **Driver object**, e.g. `Driver.get_driver("ase")(...)`
## List supported driver keys (runtime)
When unsure what drivers exist in *this* dpdata version/env, query them at runtime:
```python
import dpdata
from dpdata.driver import Driver
print(sorted(Driver.get_drivers().keys()))
```
`import dpdata` ensures built-in plugins are loaded before listing registered drivers.
In the current repo state, keys include:
- `ase`
- `dp` / `deepmd` / `deepmd-kit`
- `gaussian`
- `sqm`
- `hybrid`
(Exact set depends on dpdata version and installed extras.)
## Minimal workflow
```python
import dpdata
from dpdata.system import System
sys = System("input.xyz", fmt="xyz")
…Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver@sha256:916c2b8327a33f5eThe 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_jtxniqhojgja5jpp)
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Versions
The registry has recorded 1 version of this file, committed on Mar 23, 2026.
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 (4151 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_jtxniqhojgja5jpp GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/dpdata-driver GET https://markdownregistry.com/api/v1/blob/916c2b8327a33f5e209b70ff2bc49e6eba3926c62ac3fc2665b2de920b2febaf
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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