slurm_calc

slurm_calc provides a small interface for submitting single-point ASE calculations to Slurm while keeping the calling code lightweight. It is useful when a small monitoring or coordination script needs to remain low-resource, while the expensive calculations themselves are delegated to Slurm and can be launched in parallel as needed.

Setup

For regular users, install the package directly from GitHub:

pip install git+https://github.com/MUEXLY/slurm_calc.git

For development work, install it in editable mode from the repository root:

pip install -e .[dev]

Why this is useful

This approach is helpful when you want a lightweight "watcher" script that stays low-resource while offloading heavy calculations to Slurm. The heavy calculations can be submitted in parallel whenever needed, which makes it easier to scale workflows without tying up the main process.

Running tests

Run the test suite with:

pytest -q