ORCA Benchmarking Toolkit

A command-line tool for generating SLURM array jobs and input directories to benchmark ORCA quantum chemistry calculations across CPU core counts.

Features

• SLURM array jobs (--array=64-128%4)
• Per-core ORCA input generation
• Automatic %PAL NPROCS and %MAXCORE patching
• TMPDIR staging with persistent output handling
• Clean, documented submit_array.sl generation

Installation (from GitHub)

pip install git+https://github.com/geoffreyweal/orca-benchmarking.git

Usage

orca-benchmark orca.inp ORCA_benchmarking_submit_include.txt \
  --cores 64-128%4 \
  --mem-per-cpu 1900MB \
  --copy-data ./orca_data_to_copy