mcpbeat

Run Gauss

jinzhezenggroup/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.

397 tokens
context cost
the whole folder, loaded on every use
1
files
instructions only
0
copies elsewhere
how many repositories repackaged it
118
stars on the repo
on the repository, not the skill itself

Install

one command, takes just this skill from the repository 
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill run-gauss

The instruction itself

4 sections, as written by the author

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

How to use it

Copy the folder

Take jinzhezenggroup/run-gauss from the repository into ~/.claude/skills for personal use, or into .claude/skills inside a project.

Check the name does not clash

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.