soprano.properties

Contains classes, modules and functions relevant to Properties, a catch-all term for things we might want to extract or calculate from Atoms and AtomsCollections. Some will require running an external ASE calculator first, some will just work on their own, some will require some calculations and parameters.

Modules

atomsproperty	Definition of AtomsProperty class.
basic	Module containing very basic AtomsProperties (the kind that only require a couple of lines of code but are still pretty convenient to have at hand)
castep	Module containing AtomsProperties related specifically to CASTEP calculations.
labeling	Module containing AtomsProperties that relate to labeling a system's atoms, molecules, hydrogen bonds and such based on their chemical properties.
linkage	Module containing AtomsProperties that relate to linkage properties of a given system, self-correlation etc.
map	Module containing AtomProperties that help with remapping Atoms objects based on similarity with other Atoms objects etc.
nmr	Module containing AtomsProperties that relate to NMR properties of a system.
order	Module containing AtomProperties that pertain to bond order parameters, useful to define local environment in term of invariants that can be compared across systems.
symmetry	Module containing AtomProperties that pertain to symmetry detection.
transform	Module containing a special set of AtomsProperties that transform an Atoms object into another (by translating, rotating or mirroring all or some ions, and so on).