gjf-flux SKILL.md skillA
gjf-flux 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/gjf-flux@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/gjf-flux/SKILL.md- Versions recorded
- 3
- Latest version
- v0.1.0, committed Mar 23, 2026
- First version recorded
- Mar 17, 2026
- Size
- 8,137 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Assemble and extract Gaussian .gjf input file sections (directives, route, title, molecule blocks, appendices) and build single- or multi-step Link1 jobs from modular component files. USE WHEN needed for generating, refactoring, templating, or scripting Gaussian job files.
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
# gjf-flux (Gaussian Job File Assembly & Extraction) `gjf-flux` is a command-line workflow for **modular Gaussian `.gjf` files**: - **Extract** a specific section from an existing `.gjf` (including Link1 multi-step jobs). - **Assemble** directives/route/molecule/appendix blocks into a complete `.gjf`, or merge multiple tasks into a Link1 job. ## When to use Use this skill when you need to: - Reuse parts of Gaussian inputs across many calculations (e.g., route lines, molecule blocks, basis/constraints appendices). - Programmatically build `.gjf` jobs from smaller files (fragments, templates, parameterized directives). - Inspect/compare `.gjf` files by extracting specific sections. ## Assumptions / Parsing model (important) `gjf-flux` assumes a **standard Gaussian input layout**: - Link1 steps are separated by a blank line, then `--Link1--`, then a newline. - Within each Link1 step, blocks are separated by blank lines. - The **route section** begins at the first line starting with `#` and continues through subsequent lines. - A **molecule block** is detected when the first line of a block looks like paired integers …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/gjf-flux@sha256:0ba129c88ac4e2bcThe 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_ofu6pbxaneos3vvu)
3 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 3 versions of this file, between Mar 17, 2026 and Mar 23, 2026, about one every 3 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v0.1.0 latest | 2026-03-23 | 622da72 | 8,137 B | A | view · diff |
| v0.1.0 | 2026-03-21 | 0fbe96d | 8,110 B | A | view · diff |
| v0.1.0 | 2026-03-17 | d0e4cd7 | 8,093 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 (8137 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_ofu6pbxaneos3vvu GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/gjf-flux GET https://markdownregistry.com/api/v1/blob/0ba129c88ac4e2bcf54f6e83b5e5752869354bb180c6cb24317b8ceedf023696
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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