run-gauss

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