Metadata-Version: 2.4
Name: runnerase
Version: 2.0.0
Summary: A collection of packages for training, evaluating, and analyzing machine learning potentials with RuNNer, the Ruhr University Neural Network energy representation.
Keywords: computational chemistry,machine learning,atomic simulation environment
Author: Alexander L. M. Knoll, Moritz R. Schäfer
Author-email: Alexander L. M. Knoll <alexander.knoll@rub.de>, Moritz R. Schäfer <moritz.schaefer-f91@rub.de>
License-Expression: GPL-3.0-or-later
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Intended Audience :: Science/Research
Classifier: Development Status :: 4 - Beta
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS
Classifier: Programming Language :: Python :: 3
Classifier: Typing :: Typed
Requires-Dist: runner-interface
Requires-Dist: runnerase-core
Requires-Dist: runnerase-prediction
Requires-Dist: runnerase-training
Requires-Dist: runnerase-workflows
Requires-Dist: runnerase-feature-calculation
Requires-Dist: slurm-submit
Requires-Dist: ase
Requires-Dist: ovito>=3.14.1 ; extra == 'ovito'
Maintainer: Alexander L. M. Knoll
Maintainer-email: Alexander L. M. Knoll <alexander.knoll@rub.de>
Requires-Python: >=3.10
Project-URL: Bugs, https://gitlab.com/runner-suite/runnerase-2.0/issues
Project-URL: Documentation, https://runner.theochem2.rub.de/runnerase-docs/latest/
Project-URL: Source, https://gitlab.com/runner-suite/runnerase-2.0
Provides-Extra: ovito
Description-Content-Type: text/markdown

# RuNNerASE

[![pipeline status](https://gitlab.com/runner-suite/runnerase-2.0/badges/main/pipeline.svg)](https://gitlab.com/runner-suite/runnerase-2.0/-/commits/main)
[![Documentation](https://img.shields.io/badge/Documentation-latest-blue.svg)](https://runner.theochem2.rub.de/runnerase-docs/latest/)

> RuNNerASE is a collection of packages for training, evaluating, and analyzing
  machine learning potentials with RuNNer, the Ruhr University Neural Network energy representation.

<!-- TABLE OF CONTENTS -->
[[_TOC_]]

## About The Project
We provide multiple packges for different purposes:

- `runner-interface`: Generic Fortran-Python bindings for feature and structure 
  prediction.
- `runnerase-prediction`: ctypes-based ASE `Calculator` for predicting energies,
  forces, or stress with RuNNer through Python.
- `runnerase-training`: File-based calculator for workflow management, focused
  on potential training and analysis.
- `runnerase-core`: Base packages with shared routines, e.g. for symmetry
  function generation or reading/writing `input.nn`.
- `runnerase-workflows`: Collection of high-level workflows and entrypoints
  based on other packages, e.g. for active learning and structure visualization.
- `submit-slurm`: Enables submission of any serializable Python function to SLURM.

## Installation
For detailed installation instructions, please refer to the [corresponding section
in our online documentation](https://runner.theochem2.rub.de/runnerase-docs/latest/installation/).

## Questions, Contributions, Suggestions

Everyone is warmly invited to open issues and merge requests here on Gitlab
or [contact the developers](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 maintained by Alexander L. M. Knoll - @aknoll - [alexknoll@mailbox.org](mailto:alexander.knoll@rub.de).

## License

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