zndraw 0.1.0

No project description provided

ZnDraw

Install via pip install zndraw.

CLI

You can use ZnDraw with the CLI zndraw atoms.xyz. For a full list of arguments use zndraw --help.

To interface with zndraw --update-function module.function you need to be able to import via from module import function.

The ZnDraw function expects as inputs

• atom_ids: list[int], the ids of the currently selected atoms
• atoms: ase.Atoms, the configuration as ase.Atoms file where atom_ids where selected. and as an output:
• list[ase.Atoms], a list of ase Atoms objects to display.

def function(atom_ids: list[int], atoms: ase.Atoms) -> list[ase.Atoms]:
    ...