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A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used within the Exabyte.io platform and can be deployed in standalone mode.
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README.md

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.

Materials Designer in action

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
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