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Welcome to WEAS Widget!

PyPI version Docs status Unit test

A widget to visualize and edit atomic structures in Jupyter Notebooks. It uses WEAS (Web Environment For Atomistic Structure) in the backend.

Features:

  • Model: space-filling, ball-stick, polyhedral.
  • Supports importing data from ASE and Pymatgen.
  • Edit structure: move, rotate, delete and replace atoms.
  • Supports periodic boundary conditions
  • Animations
  • Isosurfaces
  • Vector fields, e.g., magnetic moments, phonons, ...

Demo

Please try the widget in the following links: Colab

Installation

With pip:

pip install weas-widget

To install the latest version from source, first clone the repository and then install using pip:

git clone https://github.com/superstar54/weas-widget
cd weas-widget
npm install
npm run build
pip install -e .

How to use

from ase.build import molecule
from weas_widget import WeasWidget
atoms = molecule("C2H6SO")
viewer = WeasWidget()
viewer.from_ase(atoms)
viewer

Full documentation at: https://weas-widget.readthedocs.io/en/latest/index.html

Reporting issues

If you encounter any problems, please first update the widget to the latest version.

    pip install weas-widget  --upgrade

If the problem persists, please open a GitHub issue

Features

Select Atoms

  • Pick Selection: Click directly on an atom to select it.
  • Range Selection: Hold the Shift key and drag the right mouse button to select a group of atoms.

Move, Rotate selected atoms

Press the keyboard shortcut, and move your mouse.

Operation Shortcut
Move g
Rotate r
Duplicate d

Delete selected atoms

Press the Delete key

Export

  • Export the modified atomic structure to ASE or Pymatgen
atoms = viewer.to_ase()
  • Save image to a path by:
viewer.save_image("/home/xing/filename.png")
  • Download image by:
viewer.download_image("filename.png")

Different styles for the atoms.

Visualizing crystal structures

For a nice visualization of a crystal, show

  • unit cell
  • bonded atoms outside the cell
  • polyhedra
from weas_widget import WeasWidget
viewer1 = WeasWidget()
viewer1.load_example("tio2.cif")
viewer1.avr.model_style = 2
viewer1.avr.boundary = [[-0.1, 1.1], [-0.1, 1.1], [-0.1, 1.1]]
viewer1.avr.show_bonded_atoms = True
viewer1.avr.color_type = "VESTA"
viewer1

Isosurfaces

from ase.build import molecule
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.avr.iso.volumetric_data = {"values": volume}
viewer.avr.iso.settings = {"positive": {"isovalue": 0.001},
                           "negative": {"isovalue": -0.001, "color": "yellow"}
                           }
viewer

Magnetic moments

Show the magnetic moments as a vector field.

from ase.build import bulk
from weas_widget import WeasWidget
import numpy as np
atoms = bulk("Fe", cubic=True)
atoms*=[2, 2, 1]
atoms.set_array("moment", np.ones(len(atoms)))
viewer = WeasWidget()
viewer.from_ase(atoms)
viewer.avr.model_style = 1
viewer

Phonons

Animate vibrational (phonon) modes (computed with external software).

import numpy as np
from ase.build import bulk
from weas_widget import WeasWidget
atoms = bulk("Fe", cubic=True)
phonon_setting = {"eigenvectors": np.array([[[0, 0], [0, 0],[0.5, 0]],
                                    [[0, 0], [0, 0], [-0.5, 0]]]
                                    ),
        "kpoint": [0, 0, 0], # optional
        "amplitude": 5, # scale the motion of the atoms
        "factor": 1.5, # scale the length of the arrows
        "nframes": 20,
        "repeat": [4, 4, 1],
        "color": "blue",
        "radius": 0.1,
        }
viewer = WeasWidget()
viewer.from_ase(atoms)
viewer.avr.phonon_setting = phonon_setting
viewer

Lattice plane

Draw a plane that is defined by the miller indices and distance from the origin or by selecting the atoms.

viewer.avr.lp.add_plane_from_indices(name = "111",
                                     indices = [1, 1, 1],
                                     distance = 4,
                                     scale = 1.0,
                                     color = [0, 1, 1, 0.5])
viewer.avr.lp.build_plane()

Slice 2D

from ase.build import molecule
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.avr.model_style = 1
viewer.avr.volume_slice.volumetric_data = {"values": volume}
viewer.avr.volume_slice.settings = {"Slice 1": {"h": 0, "k": 1, "l": 0, "distance": 5.5, "samplingDistance": 0.1 },
                                    "Slice 2": {"h": 1, "k": 1, "l": 0, "distance": 5.5, "samplingDistance": 0.1 },
                                   }
viewer.camera.setting = {"direction": [0.5, 1, 2], "zoom": 1.5}
viewer

Test

Unit test

pytest

End-to-end test

The e2e test is similar to ipywidgets.

For the first time, one needs to install the dependence.

cd tests/notebooks/
yarn install

Then run in a terminal:

yarn start

In another terminal:

yarn test

If the snapshots need to be updated:

yarn test:update

Contact

License

MIT