Crystals

This package provides a basic framework for dealing with crystalline structures in Julia, from an atomistic point of view. The main object type, Crystal, defines a crystalline structure in terms of its periodicity, as given by a cell, and atomic sites with different properties.

Other than the straightforward manipulations of crystalline structures via standard linear algebra and container API, this package defines a few more complex functions, such as methods to create supercells and derived primitive cells, or to compute the point-group and space-group of a crystal.

One of the package's main feature/bug/inconvenience is that it mandates users fully specify the physical units (say, nanometers, or even kilowatts per seconds if such is your fancy) of the crystal, thanks to Unitful. However, as a small give-away to practical considerations, it does allow crystal sites to be defined and manipulated in terms of cartesian or fractional coordinates quite transparently.