https://github.com/aiidateam/aiida-atomistic
AiiDA plugin which contains data and methods for atomistic simulations.
https://github.com/aiidateam/aiida-atomistic
Last synced: about 2 months ago
JSON representation
AiiDA plugin which contains data and methods for atomistic simulations.
- Host: GitHub
- URL: https://github.com/aiidateam/aiida-atomistic
- Owner: aiidateam
- License: mit
- Created: 2023-09-19T16:38:01.000Z (over 1 year ago)
- Default Branch: develop
- Last Pushed: 2024-08-21T07:51:32.000Z (10 months ago)
- Last Synced: 2025-04-13T04:05:20.841Z (about 2 months ago)
- Language: Python
- Homepage: https://aiidateam.github.io/aiida-atomistic/
- Size: 1.66 MB
- Stars: 3
- Watchers: 4
- Forks: 8
- Open Issues: 28
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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# aiida-atomistic
AiiDA plugin which contains data and methods for atomistic simulations.
## Installation
```shell
git clone https://github.com/aiidateam/aiida-atomistic .
pip install ./aiida-atomistic
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.data # should now show your data plugins
```
## Development
```shell
git clone https://github.com/aiidateam/aiida-atomistic .
cd aiida-atomistic
pip install --upgrade pip
pip install -e .[pre-commit,testing] # install extra dependencies
pre-commit install # install pre-commit hooks
pytest -v # discover and run all tests
```
See the [developer guide](http://aiida-atomistic.readthedocs.io/en/latest/developer_guide/index.html) for more information.
## License
MIT
## Contact
[ci-badge]: https://github.com/aiidateam/aiida-atomistic/workflows/ci/badge.svg?branch=master
[ci-link]: https://github.com/aiidateam/aiida-atomistic/actions
[cov-badge]: https://coveralls.io/repos/github/aiidateam/aiida-atomistic/badge.svg?branch=master
[cov-link]: https://coveralls.io/github/aiidateam/aiida-atomistic?branch=master
[docs-badge]: https://readthedocs.org/projects/aiida-atomistic/badge
[docs-link]: http://aiida-atomistic.readthedocs.io/
[pypi-badge]: https://badge.fury.io/py/aiida-atomistic.svg
[pypi-link]: https://badge.fury.io/py/aiida-atomistic