ase-workflows SKILL.md skillA
ase-workflows 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-workflows@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-workflows/SKILL.md- Versions recorded
- 1
- Latest version
- v0.1.0, committed Mar 24, 2026
- Size
- 2,007 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Route ASE atomistic workflow requests to task-specific subskills based on user intent. Use when the user asks for ASE-based static, relaxation, MD, or NEB workflows and you must apply consistent workflow controls independent of calculator backend.
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 Workflows Router Use this skill as the top-level ASE workflow orchestration layer. ## Purpose This skill routes requests to one task-specific workflow subskill path: - `ase/ase-workflows/static` - `ase/ase-workflows/relax` - `ase/ase-workflows/md` - `ase/ase-workflows/neb` ## Scope This router skill should: - classify user intent into one ASE workflow type - collect minimal task context (goal, convergence target, outputs) - delegate detailed workflow controls to selected subskill - request calculator backend via `ase/ase-calculators` router - enforce consistent output/handoff policy This router skill should not: - hardcode backend-specific calculator parameters - execute or submit calculations directly ## Routing rules 1. single-point energy/force/stress -> `ase/ase-workflows/static` 1. geometry optimization -> `ase/ase-workflows/relax` 1. finite-temperature trajectory -> `ase/ase-workflows/md` 1. reaction path / transition-state pathway -> `ase/ase-workflows/neb` If intent is ambiguous, ask one focused clarification question. ## Shared policy for all workflow subskills - separate workflow logic from backend adapter logic …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/ase-workflows@sha256:8eb374b6963ab50aThe 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_c65wqigm7lcwu5sg)
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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 (2007 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_c65wqigm7lcwu5sg GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/ase-workflows GET https://markdownregistry.com/api/v1/blob/8eb374b6963ab50a964346ac7fb79b23a0e19b658050d363573c11d524393743
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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