spheropack.io.write_xyz

spheropack.io.write_xyz(packing, path, *, species='X', periodic_images=False, comment='')

Writes an extended XYZ file (Lattice, pbc and a radius column).

OVITO and ASE read the box, the periodic boundary conditions and the radii directly. species is one name for all spheres or one per sphere (used as the particle type, e.g. to colour a bidisperse packing). The default "X" is ASE’s placeholder element; ASE accepts only chemical symbols, OVITO any name.

Parameters:

• packing (Packing)

• path (str | Path)

• species (str | ndarray)

• periodic_images (bool)

• comment (str)

Return type:

None