Trends in atomistic simulation engines

atomistic.software aims to track the citation trends of all major atomistic simulation engines.

This git repository contains the source code of the atomistic.software website.

Contributing

Corrections, updates and contributions of new simulation engines are always welcome!

Before contributing a new simulation engine, please check that your engine fits the scope and relevance criterion on atomistic.software/#/about.

Option 1: Make a pull request

Edit the src/data/codes.json file and make a pull request.

Note: There is no need to update citation counts.
If necessary, this will be performed by the maintainer of this repository using the scholarly python package.

Option 2: Suggest addition/correction

If you're not familiar with GitHub or don't have time to add the engine yourself, feel free provide your suggestion via email to the author or by commenting on this GitHub issue.

How to cite

See atomistic.software/#/about.

Developing the app

This project uses Vite for the development/build toolchain and makes use of Material UI v6 with material-react-table as well as the nivo visualization library.

Tip: You don't need the (large & growing) gh-pages branch. Clone only the master branch via

git clone -b master --single-branch git@github.com:ltalirz/atomistic-software.git

You will need Node.js 20 or newer (see "engines" in package.json), e.g. from conda-forge:

conda install -c conda-forge nodejs

Finally, install the dependencies and run the app:

• npm install installs dependencies for running the app locally.
• npm start starts the Vite development server.
• npm test runs the test suite once using Vitest; use npm run test:watch to watch tests.
• npm run build builds the app for production to the dist folder.
• Deployment to GitHub Pages is handled by GitHub Actions; for a manual deploy, run npm run deploy to publish the dist folder.

License

The web application is licensed under the Affero General Public License version 3 (AGPL-3.0-only).

The data set in src/data is licensed under the Creative Commons Attribution-ShareAlike 4.0 International license (CC-BY-SA-4.0).

Acknowledgements & contact

See atomistic.software/#/about