ccu.structure.resizecell

Cell resizing tools.

This script resizes the c vector of all the .traj files in the current working directory to the specified positive number.

ccu.structure.resizecell.run(structure: Path, length: float)[source]

Resize c-vector of structure and centers atoms in cell.

Parameters:

  • structure – A Path leading to the structure whose cell is to be resized. If structure points to a file with multiple structures, then the final structure is read.

  • length – A float specifying the new c-vector of the cell.