Metadata-Version: 2.4
Name: runnerase
Version: 1.1.0
Summary: An Interface between the Runner Neural Network Energy Representation (RuNNer) and the Atomic Simulation Environment (ASE).
Author-email: Alexander Knoll <alexknoll@mailbox.org>
Maintainer-email: Alexander Knoll <alexknoll@mailbox.org>
License: GPLv3+
Project-URL: Source, https://gitlab.com/runner-suite/runnerase
Project-URL: Bugs, https://gitlab.com/runner-suite/runnerase/issues
Project-URL: Documentation, https://runner-suite.gitlab.io/runnerase/latest/
Keywords: computational chemistry,machine learning,atomic simulation environment
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Intended Audience :: Science/Research
Classifier: Development Status :: 4 - Beta
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Typing :: Typed
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.17.0
Requires-Dist: ase
Requires-Dist: scikit-learn>=1.2.0
Provides-Extra: progressbar
Requires-Dist: tqdm>=4.66.0; extra == "progressbar"
Provides-Extra: test
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Requires-Dist: flake8>=4.0.0; extra == "test"
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Dynamic: license-file

# runnerase

[![pipeline status](https://gitlab.com/runner-suite/runnerase/badges/main/pipeline.svg)](https://gitlab.com/runner-suite/runnerase/-/commits/main)
[![Documentation](https://img.shields.io/badge/Documentation-latest-blue.svg)](https://runner-suite.gitlab.io/runnerase/latest/)

> An Interface between the Runner Neural Network Energy Representation
  (RuNNer) and the Atomic Simulation Environment (ASE).

> [!WARNING] DEPRECATED
> The code in this repo is unmaintained. It works only for RuNNer <= v1.3. For
> RuNNer >= v2.0, please visit [RuNNerASE 2.0](https://gitlab.com/runner-suite/runnerase-2.0).

## Key Features

- **readers and writers** for all RuNNer file formats.
- `Runner`, an **ASE calculator** class for managing the RuNNer workflow.
- `SymmetryFunction`/`SymmetryFunctionSet`, classes for generating and
  manipulating **atom-centered symmetry functions**.
- A `plot`ting library for generating **nice figures** from RuNNer data.
- **storage classes** for atom-centered symmetry function values, weights
  and scaling data of the atomic neural networks, the split between
  training and testing set, and the results of a RuNNer fit.
- Customizable automatic training of a full potential from a dataset.
- Active learning module.
- Connection to LAMMPS for large-scale simulations.
- Ability to submit and retrieve jobs to the SLURM queueing system.

## Installation

The package can be easily installed via pip. If they are not available, the
dependencies `ASE`, `numpy` and scipy will be automatically installed.
The use of the optional dependency `tqdm` (progressbar) is highly
recommended for following the calculation progress. 

```sh
$ pip install runnerase[progressbar]
```

[**Please check out our documentation for further information!**](https://runner-suite.gitlab.io/runnerase/latest/)

## Questions, Contributions, Suggestions

Everyone is warmly invited to open issues and merge requests here on Gitlab
or [contact the developer](mailto:alexander.knoll@rub.de).

## Credits

This software is an extension of the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/).

The code is written and maintained by Alexander Knoll - @aknoll - [alexknoll@mailbox.org](mailto:alexander.knoll@rub.de).

## License

This software is distributed under the GPLv3. For details, see [LICENSE](LICENSE).

