dft-siesta SKILL.md skillA
dft-siesta 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/dft-siesta@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-siesta/SKILL.md- Versions recorded
- 1
- Latest version
- v0.1.0, committed Mar 24, 2026
- Size
- 2,362 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Route SIESTA requests to task-specific subskills based on user intent. Use when the user asks for SIESTA workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct SIESTA subskill and enforces consistent handoff to submission skills.
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 Task Router Use this skill as the **top-level SIESTA orchestration layer**. ## Purpose This skill routes requests to one task-specific SIESTA subskill path: - `dft-siesta/static` - `dft-siesta/relax` - `dft-siesta/md` - `dft-siesta/electronic` ## Scope This router skill should: - require user-provided structure or prerequisite context - classify request intent into one SIESTA task type - collect minimal shared context before dispatch - delegate detailed parameter handling to selected subskill - enforce consistent output/handoff policy across subskills This router skill should **not**: - own detailed templates for all SIESTA tasks - execute or submit calculations - bypass subskill-specific guardrails ## Hard requirement The user must provide enough starting context: - structure input for `static` / `relax` / `md` - prerequisite converged context for `electronic` If prerequisites are missing, stop and ask for them. ## Routing rules 1. If user requests single-point SCF/energy: route to `dft-siesta/static`. 1. If user requests geometry optimization: route to `dft-siesta/relax`. 1. If user requests molecular dynamics: route to `dft-siesta/md`. …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dft-siesta@sha256:f652552e39d0c7b2The 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_hzjywwnjsnzib5ez)
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 (2362 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_hzjywwnjsnzib5ez GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/dft-siesta GET https://markdownregistry.com/api/v1/blob/f652552e39d0c7b24f7f36a8b24357e1cb1d532877be709be330ea37923c61c2
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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