Run Gauss Agent Skill
> 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.
Install
one command, takes just this skill from the repositorynpx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill run-gaussThe instruction itself
4 sections, as written by the authorAsk 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
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How to use it
Take jinzhezenggroup/run-gauss from the repository into ~/.claude/skills for personal
use, or into .claude/skills inside a project.
The agent identifies a skill by the name field in its header. Two skills with the
same name cannot sit side by side — one of them will be ignored.