Metadata-Version: 2.4
Name: aiidalab-dlpoly
Version: 0.1.0
Summary: AiiDAlab application for running and managing DL_POLY molecular dynamics simulations.
Author: Dr. Benjamin T. Speake
License: BSD-3-Clause
Classifier: Development Status :: 3 - Alpha
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: aiida-core<3,>=2.0
Requires-Dist: aiidalab>=23.0
Requires-Dist: aiidalab-widgets-base>=2.0
Requires-Dist: alc-aiidalab-widgets>=0.1.0
Requires-Dist: ipywidgets
Requires-Dist: aiida-dlpoly>=0.1.0
Provides-Extra: dev
Requires-Dist: pytest>=8.0; extra == "dev"
Requires-Dist: pytest-cov>=6.0; extra == "dev"
Requires-Dist: pytest-xdist>=3.0; extra == "dev"
Requires-Dist: ruff>=0.11.0; extra == "dev"
Provides-Extra: docs
Requires-Dist: sphinx>=8.0; extra == "docs"
Requires-Dist: piccolo-theme>=0.14.0; extra == "docs"
Requires-Dist: sphinx-toolbox; extra == "docs"
Dynamic: license-file

# aiidalab-dlpoly

AiiDAlab application for running and managing DL_POLY molecular dynamics simulations.

## Installation

```bash
pip install .
```

## Usage

Once installed in an AiiDAlab environment, the app appears on the AiiDAlab
home page. Click **Start DL_POLY** to open `main.ipynb`.

## License

BSD-3-Clause — see [LICENSE](LICENSE).

## Author

Dr. Benjamin T. Speake
