phonopy SKILL.md skillA
phonopy 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/phonopy@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
analysis/phonopy/SKILL.md- Versions recorded
- 2
- Latest version
- v0.1.0, committed Mar 23, 2026
- First version recorded
- Mar 23, 2026
- Size
- 4,655 bytes
- Repository stars
- 156
- License
- LGPL-3.0
General phonon-workflow skill built around phonopy, independent of force backend. USE WHEN you need to prepare finite-displacement phonon calculations, build force constants, and analyze phonon properties (band structure, DOS, thermal quantities) while obtaining forces from different engines such as VASP, Quantum ESPRESSO, or ML force fields.
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
# Phonopy (Backend-Agnostic) Use this skill as a **general phonon orchestration layer**. It treats force calculation as a pluggable backend step and focuses on `phonopy` data flow. ## Scope This skill should: - generate displacement supercells from a user-provided structure - define and validate force-collection requirements - build force constants from collected forces - run phonon analysis (band, DOS, thermal properties) - summarize assumptions and remaining decisions This skill should **not**: - assume a single force engine - fabricate force data - submit cluster jobs directly If execution/submission is required, hand off run steps to submission skills (for example `dpdisp-submit`) and backend-specific input skills. ## Hard requirement Phonon workflows require both: - a valid initial structure (unit cell / primitive context) - force data on displaced supercells (or precomputed force constants) If either is missing, stop and ask for it. ## Backend abstraction Force provider may be one of: - DFT backend (for example VASP or QE) - ML force field backend (for example DeePMD/LAMMPS) The role split should be: …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/phonopy@sha256:1323aeb8e378f792The 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_qskz2ojno5u3sjim)
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 | 4,655 B | A | view · diff |
| v0.1.0 | 2026-03-23 | 377b980 | 4,650 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 (4655 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_qskz2ojno5u3sjim GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/phonopy GET https://markdownregistry.com/api/v1/blob/1323aeb8e378f7928105562de68fad756209513938d9ef758c8e4b3aca1e2829
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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