Fig. shows a sketch of the main code architecture. The code is divided into three parts. A core framework, which defines the basic functionalities (blue). A Plugin engine, which allows to customize each core component (grey), by user defined functionality. The third part is a specifically tailored database engine (green), based on the Network Common Data Form (NetCDF) for simple writing and accessing data. The NetCDF3 format, which is the standard file format for many molecular dynamics software packages, like the AMBER software package, is well suited to store relevant data from electronic structure calculations efficiently in a compact and portable binary format (like coordinates, energies, gradients, dipole moments, etc.).