runnerase 1.1.0

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

runnerase

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.

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 plotting 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.

$ pip install runnerase[progressbar]

Please check out our documentation for further information!

Questions, Contributions, Suggestions

Everyone is warmly invited to open issues and merge requests here on Gitlab or contact the developer.

Credits

This software is an extension of the Atomic Simulation Environment (ASE).

The code is written and maintained by Alexander Knoll - @aknoll - [e-mail].

License

This software is distributed under the GPLv3. For details, see LICENSE.