ase-calculators SKILL.md skillA
ase-calculators 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/ase-calculators@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
atomistic-workflows/ase/ase-calculators/SKILL.md- Versions recorded
- 1
- Latest version
- v0.1.0, committed Mar 24, 2026
- Size
- 1,393 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Route ASE calculator-backend requests to adapter subskills based on backend choice. Use when ASE workflows need backend-specific calculator setup (for example GPAW or MACE) while keeping workflow logic backend-agnostic.
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
# ASE Calculators Router Use this skill as the top-level ASE calculator adapter layer. ## Purpose This skill routes backend selection to one adapter subskill path: - `ase/ase-calculators/gpaw` - `ase/ase-calculators/mace` ## Scope This router skill should: - identify backend requested by user or workflow - verify minimum backend prerequisites - delegate backend-specific calculator configuration - return adapter configuration summary to workflow layer This router skill should not: - own workflow-level logic (`relax`, `md`, `neb` controls) - execute calculations directly ## Routing rules 1. GPAW backend requested -> `ase/ase-calculators/gpaw` 1. MACE backend requested -> `ase/ase-calculators/mace` 1. if backend unspecified, propose options and ask one focused question ## Shared output contract Return: 1. selected adapter path 1. backend configuration summary 1. unresolved backend prerequisites
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/ase-calculators@sha256:5dc52d1fced5f616The 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_zhxsxosayqanoexs)
2 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 1 version of this file, committed on Mar 24, 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 (1393 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_zhxsxosayqanoexs GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/ase-calculators GET https://markdownregistry.com/api/v1/blob/5dc52d1fced5f616aad62333ba7ffc47db4ac1e79499c29dce8839abdcf486a9
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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