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@v0.1.0Pins 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-vasp/relax/SKILL.md- Versions recorded
- 2
- Latest version
- v0.1.0, committed Mar 23, 2026
- First version recorded
- Mar 23, 2026
- Size
- 1,707 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.
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
# VASP Relaxation (Subskill) ## Scope This skill prepares relaxation tasks only. It should generate: - `POSCAR` - `INCAR` - optional `KPOINTS` - POTCAR mapping/assembly instructions It should not submit or execute jobs. ## Relaxation intent is mandatory Before assigning `ISIF`, classify user intent: - ion-only relaxation - cell+ion relaxation - low-dimensional/slab-style relaxation policy If intent is ambiguous, ask for clarification. ## Must provide - structure input - `ENCUT` - `ISMEAR` / `SIGMA` - relaxation controls: `IBRION`, `NSW`, `EDIFFG`, `ISIF` - k-point policy (`KSPACING` default or explicit mesh) - POTCAR mapping for each element ## Usually should be explicit - `EDIFF` - `NELM` - `PREC` - `LREAL` - `ISPIN` / `MAGMOM` when relevant - `IVDW` when relevant ## K-point policy - default: `KSPACING` in `INCAR` - generate `KPOINTS` only when explicit manual mesh is requested ## Expected output 1. task directory with generated input files 1. explicit `ISIF` selection rationale 1. settings summary and assumptions 1. unresolved choices for user 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@sha256:7b93e796cabe3846The line at the top of this page pins the label v0.1.0, 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_jw4fklzxfm6parxa)
2 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 2 versions of this file, all committed on Mar 23, 2026.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v0.1.0 latest | 2026-03-23 | 622da72 | 1,707 B | A | view · diff |
| v0.1.0 | 2026-03-23 | 377b980 | 1,693 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 (1707 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_jw4fklzxfm6parxa GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/relax GET https://markdownregistry.com/api/v1/blob/7b93e796cabe384649826e193bb7200b9ec4b2ba528623d3f013f98317858e55
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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