v0.1.0 to v0.1.0

5 added, 3 removed. Audit A to A.

---

- name: gau-job

- description: 'Run Gaussian calculations from a .gjf input on local or remote/HPC environments: confirm Gaussian executable/setup (module/source/path), working directories, log filenames, and GAUSS_SCRDIR scratch; then provide a runnable command template with placeholders.'

+ name: run-gauss

+ description: >

+ 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.

metadata:

author: light-cyan

version: 0.1.0

---

## 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 needed)

+ ## 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`