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Project description
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]|Generator[ase.Atoms, None, None]:
...
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