qcalc — Automating FHI-aims workflows

qcalc is a lightweight command-line interface that helps you set up, run, analyze, and visualize FHI-aims electronic-structure calculations. It covers routine tasks such as generating control.in, geometry.in, and XYZ files, preparing queue/job scripts, post-processing outputs, and plotting results.

Built with plain Python (no heavy frameworks). Optional plotting uses Matplotlib.

Features

Command-line interface (qcalc) for end-to-end workflows:

• run — run calculations (wrapper around your execution environment)
• move — collect and move outputs to a destination folder
• convert — XYZ ⇄ geometry.in
• controlin — generate control.in with the bundled “light” basis presets
• job — create job/queue scripts (supports longq, workq, shortq)
• analysis — extract properties from outputs (energies, ΔE, HOMO/LUMO, magnetization, relaxation info, etc.)
• plot — quick plots of analysis tables

Always validate basis settings for production runs.

Installation

You can install qcalc directly from the GitHub repository using pip:

pip install git+https://github.com/CIDAG/qcalc.git

For details on any command, use the help flag:

qcalc <command> -h