NanoLanguage is a scripting interface built on top of the interpreted programming language Python, and is primarily intended for simulation of physical and chemical properties of nanoscale systems.
Over the years, several electronic-structure codes based on density functional theory have been developed by different groups of academic researchers; VASP, Abinit, SIESTA, and Gaussian are just a few examples.
Hence, NanoLanguage contains, among other features, common programming elements (for loops, if statements, etc.
In addition, a number of concepts and objects relevant to quantum chemistry and physics are built into NanoLanguage, e.g. a periodic table, a unit system (including both SI units and atomic units like Ångström), constructors of atomic geometries, and different functions for density-functional theory and transport calculations.
[6] This NanoLanguage script uses the Kohn–Sham method to calculate the total energy of a water molecule as a function of the bending angle.