Materials Designer

This a standalone react/redux application for atomistic material structures design. Used within the Exabyte.io platform as explained in the corresponding part of its documentatation here.

Functionality

As below:

• Input/Output Menu

  • Export materials in JSON/POSCAR formats

• Edit Menu

  • Undo/Redo/Reset/Clone operations

• View

  • Fullscreen mode

• Advanced Menu

  • Creating supercell
  • Creating combinatorial set
  • Creating interpolated set
  • Creating surface/slab

• Basis Editor

  • Adding/Removing/Modifying sites
  • Adding/Removing/Modifying atomic constraints
  • Switching Crystal/Cartesian units

• Lattice Editor

  • Adjusting lattice units/types/parameters

• 3D Editor

  • Visualizing materials
    • Rotation
    • Repetition/Radius
    • Toggle axes
  • Adjusting materials
    • add/remove/select atoms

Installation

Materials Designer can be installed from source as follow:

git clone git@github.com:Exabyte-io/materials-designer.git
cd materials-designer

npm install --no-save

# Fix materials-designer runtime-corejs symlink
cd node_modules/@babel/runtime
ln -sf ../runtime-corejs2/core-js .
cd -

Development

Execute the following command to run the application in development mode.

npm start

Open http://localhost:3001 to view the application in the browser.

Tests

Start the application and then run one of the below commands to run the tests.

sh run-tests.sh                                                 # to run all the tests
sh run-tests.sh -f=menu/advanced/create-supercell.feature       # to run an specific test

TODO list

Desirable features/fixes for implementation:

• add tests for all the functionality listed above. We only tests advanced operations at current.
• switch color back to white when the material is back to original after editing
• add logic for Interstitials, Vacancy concentrations in combinatorial sets
• fix modal dialog exceptions for AdvancedGeometryDialog
• add line numbers to SourceEditor
• remove updateIndex action when index is the same
• show the total number of materials in set and the current index
• fix fullscreen support

Dependencies

This package depends on Made.js and Wave.js. See package.json for the full list.

Links

1. Create React App, GitHub Repository