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superstar54 / weas-widget

A widget to visualize and edit atomic structures in Jupyter Notebook
https://weas-widget.readthedocs.io/en/latest/index.html
MIT License
19 stars 3 forks source link

add support for isosurface #12

Closed superstar54 closed 6 months ago

superstar54 commented 6 months ago 
from weas_widget import WeasWidget
from ase.io.cube import read_cube_data
volume, atoms = read_cube_data("h2o-homo.cube")
viewer = WeasWidget()
viewer.from_ase(atoms)
viewer.volumetricData = {"values": volume}
viewer.isoSettings = [{"isovalue": 0.0001, "mode": 0}]
viewer