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
- Visualizing materials
Installation
Run with Node
v12.21.0, tested with Node
v8.11.4. The corresponding version(s) of npm should be fine, tested with v6.4.1. We recommend using nvm
for version management.
Materials Designer can be installed from source as follow:
git clone git@github.com:Exabyte-io/materials-designer.git
cd materials-designer
sh run-application.sh
Open http://localhost:3001 to view the application in the browser.
Development
Execute the following commands when running the application in development mode.
npm install
npm start
Tests
Start the application and then run one of the below commands to run the tests.
To run all tests:
sh run-tests.sh
To run a specific test feature, pass it's relative path as option:
sh run-tests.sh -f=menu/advanced/create-supercell.feature # to run a 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
CI Docker files
There are two docker files used for testing in CI. In principle, we could use
more targeted base images for the use case (e.g. node
or selenium
images),
but we want to verify correct behavior
on a specific CentOS version. The first dockerfiles/centos/Dockerfile
builds and
runs the application. The second dockerfiles/test/Dockerfile
provisions and runs
the tests. The test
image uses the centos
image as a base and is related by the
entrypoint.sh
script. It is targeted for CI so if you are editing
the entrypoint.sh
you may need to re-build both containers for your changes to
work. It can also be useful to comment out the ENTRYPOINT
in the centos
dockerfile
as well as the CMD
in the test
dockerfile in order to easily run and debug both
containers. There is also a docker-compose.yml
file which can be used for local
building and testing. Provided docker-compose
is installed, it can be used like so:
docker-compose build materials-designer
docker-compose build materials-designer-test
docker-compose up -d materials-designer
sleep 30 # let the app actually start
docker-compose run materials-designer-test