coflandscaper.IlsSerr

class coflandscaper.IlsSerr[source]

Generate serrated ILS structures by shifting the top layer in a bilayer.

A $2times$ supercell is built along $z$ and the upper layer is shifted in the $ab$ plane. The shift length and angle can be scanned; the default shift corresponds to the AB stacking derived from the parent cell.

Methods

run

Generate serrated ILS variants for each input CIF.
run(input_folder, output_folder, topo, cof_name=None, ils_length_step=1.0, ils_length_start=0.0, ils_length_end=None, ils_angle=None, print_shift=False)[source]

Generate serrated ILS variants for each input CIF.

Parameters:

  • input_folder (str) – Folder containing ILD‑modified CIFs.

  • output_folder (str) – Destination folder for serrated structures.

  • topo (str) – Topology string used for defaults. Allowed values are “hcb”, “sql”, “hcb_ab”, and “kgm”.

  • cof_name (str | None) – Optional name used for output file naming. Defaults to None.

  • ils_length_step (float) – Step size for slip length in Å. Defaults to 1.0.

  • ils_length_start (float) – Minimum slip length in Å. Defaults to 0.0.

  • ils_length_end (float | None) – Maximum slip length in Å. Defaults to None (auto-computed from AB shift).

  • ils_angle (float | None) – Slip direction angle in degrees. Defaults to None (auto-computed from AB shift).

  • print_shift (bool) – If True, print auto-computed default shift values. Defaults to False.

Raises:

ValueError – If topo is not “hcb”, “sql”, “hcb_ab”, or “kgm”.

Return type:

None