Atomistic

Fixed

- Various fixes.

Added

- New method `get_stress_data` add to `AtomisticTensileTest` to enable estimates of the critical traction for cleavage.

Added

- New function `atomistic_simulation_from_bicrystal_parameters` in `bicrystal` module.

Added

- New `BulkCrystal` class
- New `AtomisticSimulation` class to represent a simulation that may have involved a relaxation.
- Added method `set_voronoi_tessellation` to `AtomisticStructure` class, which sets the `tessellation` attribute to a `VoronoiTessellation` object from the new `voronoi` module.
- Add `Bicrystal` methods: `get_point_in_boundary_plane` and `get_distance_from_boundary`.
- Add `Atomistic` method: `same_atoms` to check for equivalent atom positions.

Fixed

- Fix non-implementation of `GammaSurface` fit size.
- `AtomisticTensileTest.get_traction_separation_plot_data` now returns sorted data

Added

- New `GammaSurface` and `GammaSurfaceCoordinate` classes for generating, visualising and manipulating bicrystal gamma surfaces.
- New `AtomisticTensileTest` and `AtomisticTensileTestCoordinate` classess for generating, visualising and manipulating atomistic tensile tests.

Changed

- Atoms now use default JMOL colours in `AtomisticStructure` visualisation.

Fixed

- Fixed bug in `AtomisticStructure._init_sites` where sites not associated with a crystal were not added.
- Remove requirement in `AtomisticStructure.get_visual` that `atoms` must have label `species_order`.