zndraw 0.2.1

No project description provided

ZnDraw

Install via pip install zndraw. If you have pip install pywebview installed, ZnDraw will open in a dedicated window.

CLI

You can use ZnDraw to view a file using the CLI zndraw traj.xyz. Supported file formats include everything that ase.io can read and additionally h5 files in the H5MD standard.

If you want to view the frames while they are added to the scene you can use zndraw -mp traj.xyz. See zndraw --help for more CLI options.

Python

ZnDraw provides a Python interface. The zndraw.ZnDraw object offers append, extend as well as assignment operations. More information is available in the example notebook.

from zndraw import ZnDraw
import ase

zndraw = ZnDraw()

zndraw.socket.sleep(2) # give it some time to fully connect
zndraw[0] = ase.Atoms(
  "H2O", positions=[[0.75, -0.75, 0], [0.75, 0.75, 0], [0, 0, 0]]
  )

User Interface

Development

ZnDraw is developed using https://python-poetry.org/. Furthermore, the javascript packages have to be installed using https://www.npmjs.com/.

cd zndraw/static/
npm install