Run gauss

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/run-gauss

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.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill run-gauss

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

What its file declares

Copied from the file, not written here

The file declares its own license as LGPL-3.0-or-later. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.6 KB, 339 tokens by cl100k_base, as published. Nobody here has run it

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

<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.

Find the submission skill: dpdisp-submit

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.