band SKILL.md skillA
band 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/band@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/band/SKILL.md- Versions recorded
- 2
- Latest version
- v0.1.0, committed Mar 23, 2026
- First version recorded
- Mar 23, 2026
- Size
- 1,642 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Prepare VASP band-structure workflow inputs from existing SCF context and user-specified band-path settings. Use when the user requests electronic band-structure calculations and needs explicit prerequisite checks, line-mode KPOINTS path setup, and stage-specific INCAR preparation.
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 Band Preparation (Subskill) ## Scope This skill prepares band-structure-stage input tasks only. It should: - verify prerequisite SCF context is available - generate line-mode/high-symmetry-path `KPOINTS` - prepare stage-appropriate INCAR settings - report assumptions and unresolved choices It should not submit or execute jobs. ## Prerequisites Require explicit prior SCF context and a clear crystal/path convention for band calculation. If prerequisites are missing, stop and ask for them. ## Must provide - source SCF context path - crystal/path convention (or explicit k-path) - band intent and output expectations - key electronic/smearing policy for the band stage ## Usually should be explicit - line-mode path source and tolerance - `ISMEAR` policy for band stage - `LORBIT` and projection-related options when requested ## Expected output 1. band-stage task directory/input updates 1. generated line-mode `KPOINTS` summary 1. prerequisite check summary 1. settings summary and assumptions 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/band@sha256:4f735f92c2c30facThe 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_55gdgssz763wtkub)
4 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 | 1,642 B | A | view · diff |
| v0.1.0 | 2026-03-23 | 377b980 | 1,628 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 (1642 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_55gdgssz763wtkub GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/band GET https://markdownregistry.com/api/v1/blob/4f735f92c2c30fac5f3a48b17a6d50f02468675449c43b264a71b42fe813cdec
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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