relax SKILL.md skillA

relax 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/relax@v0.1.0

Pins v0.1.0 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

quantum-chemistry/dft-siesta/relax/SKILL.md

Versions recorded

1

Latest version

v0.1.0, committed Mar 24, 2026

Size

1,451 bytes

Repository stars

156

License

LGPL-3.0

Prepare SIESTA geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization with explicit force/stress controls.

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

# SIESTA Relax (Subskill)

## Scope

This skill prepares relaxation tasks only.

It should generate:

- relaxation-capable SIESTA input
- force/stress convergence controls
- constraint policy when relevant

It should not submit or execute jobs.

## Relax intent is mandatory

Before preparing inputs, classify intent:

- ion-only relaxation
- cell+ion relaxation
- constrained relaxation (for example slab constraints)

If intent is ambiguous, ask for clarification.

## Must provide

- structure input
- basis/pseudopotential set choice
- optimization and convergence thresholds
- stress/cell relaxation policy when applicable

## Usually should be explicit

- fixed atom/layer constraints
- charge/spin setup
- mesh/scf policy

## Expected output

1. relaxation-task input layout
1. explicit relaxation-policy rationale
1. settings summary and assumptions
1. unresolved choices for confirmation
1. handoff note to `dpdisp-submit` if execution is requested

Read the whole file at its exact version.

How to install

mdr add jinzhezenggroup/computational-chemistry-agent-skills/relax@sha256:62c3c098f8c6ec39

[![mdr](https://markdownregistry.com/badge/art_37kl53fslk2ebevg.svg)](https://markdownregistry.com/a/art_37kl53fslk2ebevg)

Versions

The registry has recorded 1 version of this file, committed on Mar 24, 2026.

Audit of the latest version

Source

API

GET https://markdownregistry.com/api/v1/artifacts/art_37kl53fslk2ebevg
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/relax
GET https://markdownregistry.com/api/v1/blob/62c3c098f8c6ec39f60909270c7dcb7f5fb614788468e7bd665250ac37236d92

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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