https://github.com/ltalirz/atomistic-software
Tracking citations of atomistic simulation engines
https://github.com/ltalirz/atomistic-software
atomistic-simulation-engine atomistic-simulations density-functional-theory electronic-structure force-fields molecular-dynamics quantum-chemistry quantum-monte-carlo tight-binding
Last synced: 6 months ago
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Tracking citations of atomistic simulation engines
- Host: GitHub
- URL: https://github.com/ltalirz/atomistic-software
- Owner: ltalirz
- License: agpl-3.0
- Created: 2021-01-07T12:21:07.000Z (almost 5 years ago)
- Default Branch: master
- Last Pushed: 2025-03-17T23:04:27.000Z (7 months ago)
- Last Synced: 2025-03-27T09:21:24.061Z (7 months ago)
- Topics: atomistic-simulation-engine, atomistic-simulations, density-functional-theory, electronic-structure, force-fields, molecular-dynamics, quantum-chemistry, quantum-monte-carlo, tight-binding
- Language: JavaScript
- Homepage: https://atomistic.software
- Size: 70.6 MB
- Stars: 19
- Watchers: 3
- Forks: 12
- Open Issues: 24
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
[](https://zenodo.org/badge/latestdoi/327603600)
# Trends in atomistic simulation engines
[atomistic.software](https://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](https://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](https://atomistic.software/#/about).
#### Option 1: Make a pull request
Edit the [`src/data/codes.json`](src/data/codes.json) file and make a pull request.
Note: There is no need to update citation counts.
If necessary, this will be perfomed by the maintainer of this repository using the [scholarly python package](https://github.com/scholarly-python-package/scholarly).
#### 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](mailto:leopold.talirz@gmail.com) or by [commenting on this GitHub issue](https://github.com/ltalirz/atomistic-software/issues/21).
## How to cite
See [atomistic.software/#/about](https://atomistic.software/#/about).
## Developing the app
This project was bootstrapped with [Create React App](https://github.com/facebook/create-react-app)
and makes use of the great [mui-datatable](https://github.com/gregnb/mui-datatables) and [nivo](https://github.com/plouc/nivo) visualization library.
Tip: You don't need the (large & growing) `gh-pages` branch. Clone only the `master` branch via
```terminal
git clone -b master --single-branch git@github.com:ltalirz/atomistic-software.git
```
You will need `nodejs`, e.g. from `conda-forge`:
```terminal
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` runs the app in the development mode.
- `npm test` launches the test runner in the interactive watch mode, see [running tests](https://facebook.github.io/create-react-app/docs/running-tests).
- `npm run build` builds the app for production to the `build` folder (bundles React and optimizes for performance).
- `npm run deploy` deploys the app to GitHub pages.
## License
The web application is licensed under the [Affero General Public License version 3 (AGPL-3.0-only)](./LICENSE).
The data set in [src/data](./src/data) is licensed under the [Creative Commons Attribution-ShareAlike 4.0 International license (CC-BY-SA-4.0)](http://creativecommons.org/licenses/by-sa/4.0/).
## Acknowledgements & contact
See [atomistic.software/#/about](https://atomistic.software/#/about)