Computational Chemistry Agent Skills
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run-gauss

quantum-chemistry
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.
v0.1.0 - source

Installation

Install folder: run-gauss · Repo path: quantum-chemistry/run-gauss
Copy/paste this message to your OpenClaw agent. 
Please install the OpenClaw skill "run-gauss" on the OpenClaw host.

Steps:
- Download: https://skills.computchem.cn/skill-zips/run-gauss.zip
- Unzip it to get run-gauss/
- Copy run-gauss/ into the workspace skills directory (<workspace>/skills/)
- Start a NEW OpenClaw session so the skill is loaded

Then verify:
openclaw skills list --eligible
openclaw skills info run-gauss
Prerequisites: -

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

Recommend using dpdispatcher to submit Gaussian calculations.

Find the submission skill: dpdisp-submit