dft-qe SKILL.md skillA
dft-qe 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-qe@v1.0Pins v1.0 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-qe/SKILL.md- Versions recorded
- 3
- Latest version
- v1.0, committed Mar 23, 2026
- First version recorded
- Mar 21, 2026
- Size
- 7,008 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Generate Quantum ESPRESSO DFT input tasks from a user-provided structure plus user-specified DFT settings. Use when the user wants to prepare QE calculations such as SCF, NSCF, relax, vc-relax, MD, bands, DOS, or phonons starting from a structure file or coordinates together with pseudopotentials, functional choice, cutoffs, k-point settings, smearing, spin/charge, and convergence parameters. This skill prepares the QE task only; use a separate submission skill such as dpdisp-submit to submit…
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
# DFT with Quantum ESPRESSO Use this skill to **build a QE DFT task** from a user-provided structure and DFT settings. ## Scope This skill should: - require a user-provided structure - read or normalize the structure input - identify the target calculation type - collect the minimum required DFT settings - generate the QE input file - organize the task directory in a way that can be handed off to a submission skill - state assumptions and unresolved choices This skill should **not**: - submit jobs - manage schedulers - handle remote execution - invent critical scientific parameters If the user wants the task submitted, hand off to another skill such as `dpdisp-submit` after the QE task is generated. ## Hard requirement The user must provide a structure. Do not generate a QE task without a user-provided structure source. If the structure is missing, stop and ask for it. ## Structure input convention Use this bundled example-plus-layout pattern as the reference: - generated QE input example: `assets/pw-water-0.in` - user-provided structure staging pattern: `openclaw_input/` containing files such as `structure.xyz` and `CELL` …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/dft-qe@sha256:c83d171db21137afThe line at the top of this page pins the label v1.0, 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_ycmci2wk4zzhtv3e)
2 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 3 versions of this file, between Mar 21, 2026 and Mar 23, 2026, about one every day.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v1.0 latest | 2026-03-23 | 622da72 | 7,008 B | A | view · diff |
| v1.0 | 2026-03-23 | d45975a | 6,994 B | A | view · diff |
| v1.3 | 2026-03-21 | fc61525 | 6,893 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 (7008 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_ycmci2wk4zzhtv3e GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/dft-qe GET https://markdownregistry.com/api/v1/blob/c83d171db21137afdbf96447148fe7b96c89a8249fe2d1b9b08bd5e9016692fe
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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