Metadata-Version: 2.1
Name: runnerase
Version: 0.2.2
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.com/runnerase
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: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: test
Provides-Extra: deploy
License-File: LICENSE

# 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://theochemgoettingen.gitlab.io/RuNNer)

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

## 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.
- `RunnerSinglePointCalculator`, an extension of the ASE `SinglePointCalculator` for storing the total charge of a structure.

## Installation

The package can be easily installed via pip. If they are not available, `ASE`
and `numpy` will be automatically installed as dependencies.

```sh
$ pip install runnerase
```

## Credits

This software is an extension of the [Atomic Simulation Environment](ase).

The original code was written by Alexander Knoll - @aknoll - [alexknoll@mailbox.org](alexknoll@mailbox.org).

## License

This software is distributed under the GPL v3. For details, see [LICENSE](LICENSE).

