run-gauss SKILL.md skillA
run-gauss 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/run-gauss@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/run-gauss/SKILL.md- Versions recorded
- 3
- Latest version
- v0.1.0, committed Mar 23, 2026
- First version recorded
- Mar 17, 2026
- Size
- 1,589 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Acts as a knowledge base providing environment checklists, directory/scratch management, and bash command templates. USE WHEN you need to guide the execution of Gaussian computational chemistry jobs (.gjf) on local or remote/HPC environments.
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
## Ask the user for these details - Run location: `<local>` or `<remote/HPC>` (and scheduler if any) - Environment setup: `<env_setup_cmds>` (e.g. module load / source script) - Gaussian executable: `<gaussian_exec>` (e.g. `g16`, `g09`, or absolute path) - Working directory: - local prep dir: `<local_work_dir>` (if applicable) - remote run dir: `<remote_work_dir>` (if applicable) - per-task dir: `<task_work_dir>` - Files: - input: `<input.gjf>` - Gaussian output: `<gaussian_log>` - wrapper stdout/stderr (if needed): `<stdout_log>`, `<stderr_log>` - Scratch: - `GAUSS_SCRDIR=<scratch_dir>` (e.g. `./scratch`, `$TMPDIR`, or site-provided scratch) - whether to clean scratch after the run ## Command template ```bash <env_setup_cmds> export GAUSS_SCRDIR=<scratch_dir> mkdir -p "$GAUSS_SCRDIR" <gaussian_exec> < <input.gjf> > <gaussian_log> rm -rf "$GAUSS_SCRDIR" ``` ## Generate / assemble `.gjf` (when there is not an existing one) Use **gjf-flux** to extract/assemble `.gjf` sections and build workflows. Find the extract/assemble skill: `gjf-flux` ## Submit via dpdispatcher (recommended) Recommend using dpdispatcher to submit Gaussian calculations. …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/run-gauss@sha256:de777a316cb39f49The 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_nufwyzo2e4olbqse)
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 | 1,589 B | A | view · diff |
| v0.1.0 | 2026-03-21 | 0fbe96d | 1,562 B | A | view · diff |
| v0.1.0 | 2026-03-17 | d0e4cd7 | 1,550 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 (1589 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_nufwyzo2e4olbqse GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/run-gauss GET https://markdownregistry.com/api/v1/blob/de777a316cb39f49cc77806d2fdf056528998801c18a6e00e17758aeba12c7f5
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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