README.md

AtomsToolbox

A set of useful functions to query, transform or build atomic systems as defined by the AtomsBase interface. These functions are defined using the functions defined in the AtomsBase interface so that it will work for arbitrary AbstractSystems.

Note that this package is currently experimental and the functions defined here may change in future updates. Also, the functions defined here have not been tested rigorously. Please ensure that they work as expected and report any issues if present.

Currently exported names

Getter functions

• distance
• distance_matrix
• angle
• dihedral
• volume
• cell_lengths
• cell_angles
• cell_parameters
• scaled_position

Functions to transform/build systems

• sort
• wrap
• supercell