Target audience

Who is the target audience of the qcPy package? Is it interesting for me?

Quantum chemists aiming at reproducibility

The qcPy package addresses every scientist working in the field of quantum-chemical calculations (mainly DFT) on a daily base.

Motivation and general ideas

The motivation an general idea behind the qcPy package is to ensure reproducibility and replicability when handling quantum-chemical calculations and the post-processing of the acquired data, using the ASpecD framework.