dpdata-minimizer SKILL.md skillA
dpdata-minimizer 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-minimizer@git:20260318.32fc18fPins git:20260318.32fc18f 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-minimizer/SKILL.md- Versions recorded
- 1
- Latest version
- git:20260318.32fc18f, committed Mar 18, 2026
- Size
- 2,682 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Minimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). Use when doing geometry optimization/minimization through dpdata Python API.
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-minimizer Use dpdata “minimizer plugins” to **optimize/minimize geometry** and return a `dpdata.LabeledSystem`. ## Key idea - A **Minimizer** performs geometry optimization (updates coordinates) and returns labeled results. - dpdata exposes this as: ```python System.minimize(*args, minimizer: str|Minimizer, **kwargs) -> LabeledSystem ``` ## List supported minimizer keys (runtime) ```python from dpdata.driver import Minimizer print(sorted(Minimizer.get_minimizers().keys())) ``` In the current dpdata repo, minimizer keys include: - `ase` - `sqm` ## Relationship to drivers (important) Some minimizers require a **dpdata Driver object**. Example: `ASEMinimizer` takes a dpdata `Driver` in its constructor: - `minimizer="ase"` requires `driver=<dpdata Driver>` (e.g. the ASE driver wrapping an ASE calculator). So you generally do: 1. Construct a driver 1. Construct a minimizer (or let dpdata do it by passing the right kwargs) 1. Call `System.minimize(...)` ## Runnable example: ASE minimizer with an ASE calculator Use uv inline script metadata so the example runs reproducibly with `uv run`. ```python # /// script # requires-python = ">=3.12" # dependencies = [ …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dpdata-minimizer@sha256:38c7c03c441e4c2aThe line at the top of this page pins the label git:20260318.32fc18f, 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.
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Versions
The registry has recorded 1 version of this file, committed on Mar 18, 2026.
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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_d4dyijblcta3te67 GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/dpdata-minimizer GET https://markdownregistry.com/api/v1/blob/38c7c03c441e4c2ab9a79a28fd7570a5c6c5e4c6248611172a07424149439e11
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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