Web Environment For Atomic Structure (WEAS)

The WEAS package is a JavaScript library designed to visualize and edit atomic structures (molecule, crystal, nanoparticle) in the web environments.

Features:

• Model: space-filling, ball-stick, polyhedral.
• Supported File types: cif, xyz, cube, xsf, POSCAR.
• Edit structure: move, rotate, delete, and replace atoms.
• Support periodic boundary conditions.
• Animation (view and edit).
• Volumetric data (isosurface).
• Vector fields, e.g., magnetic moment.

Demo

Here are some demo pages:

• Codepen Demo
• ...

How to use

Please visit: WEAS Documentation

Examples

Molecule

Crystal structure

Isosurfaces

Volume Slice

Animation

Phonons

How to run a demo locally

Clone the repository,

npm install
npm start

Then go to the demo site.

Test

npm install
npm test

End-to-end test

Use playwright for the e2e test.

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

npx playwright install

Then run

npm run build
npx playwright test

Run the test with the title

npx playwright test -g "Animation"

If the snapshots need to be updated:

npx playwright test --update-snapshots

Contact

• Xing Wang [email protected]