CellBase

Base code and routines for building/manipulating periodic crystal structures. Hopefully useful for more complex projects with specific applications.

Current Highlights

• Cell{T,D} supports auxiliary dimensions for hyperdimensional workflows.
• The current hyper-cell model uses:
  • a 3 x 3 periodic lattice
  • the first 3 position rows as periodic Cartesian coordinates
  • rows 4:end as auxiliary non-periodic coordinates
• get_scaled_positions(cell) and set_scaled_positions!(cell, scaled) operate on the periodic 3 x N subspace.
• XYZ I/O uses ExtXYZ.jl and round-trips auxiliary coordinates through extra_dim_* properties.
• 3D file formats such as POSCAR, RES, STRU, and .cell write only the first 3 Cartesian coordinates and warn when auxiliary dimensions are dropped.

Goal

1. Ease to use - don't make things unnecessary complex.
2. High performance - when it is needed.
3. Extensibility and flexibility.

Acknowledgement

Elemental datasets are taken from the SMACT package.