https://github.com/mphowardlab/relentless

Computational materials design, with less code.
https://github.com/mphowardlab/relentless

Last synced: 5 months ago
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Computational materials design, with less code.

• Host: GitHub
• URL: https://github.com/mphowardlab/relentless
• Owner: mphowardlab
• License: bsd-3-clause
• Created: 2019-05-03T21:52:30.000Z (about 7 years ago)
• Default Branch: main
• Last Pushed: 2025-11-25T03:24:18.000Z (7 months ago)
• Last Synced: 2025-11-28T13:12:46.296Z (7 months ago)
• Language: Python
• Homepage: https://relentless.readthedocs.io
• Size: 1.05 MB
• Stars: 10
• Watchers: 2
• Forks: 1
• Open Issues: 18
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.rst
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.rst

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README

          
# relentless

[![PyPI version](https://img.shields.io/pypi/v/relentless)](https://pypi.org/project/relentless)

[![PyPI downloads](https://img.shields.io/pypi/dm/relentless)](https://pypi.org/project/relentless)

[![Conda downloads](https://img.shields.io/conda/dn/conda-forge/relentless)](https://anaconda.org/conda-forge/relentless)

[![Read the Docs](https://readthedocs.org/projects/relentless/badge/?version=stable)](https://relentless.readthedocs.io/en/stable/?badge=stable)

## Overview

`relentless` is a Python package for executing molecular simulations in larger

computational workflows. The simulation protocol is specified as a reproducible,

human-readable recipe that is run natively in popular engines such as

[LAMMPS](https://docs.lammps.org) and

[HOOMD-blue](https://hoomd-blue.readthedocs.io). `relentless` also has robust

features for optimization with simulations, including independent and dependent

variables with automatic differentiation, objective functions of simulations,

and optimization methods. All features are readily extensible through a clean

hierarchy of abstract objects, enabling you to quickly use your own simulation

code or optimization objective. Our initial goal was to enable optimization of

the `rel`ative `ent`ropy of structural coarse-graining and materials design:

with `less` code.

## Resources

- [Documentation](https://relentless.readthedocs.io):

  Installation, examples, and commands.

- [Source code](https://github.com/mphowardlab/relentless):

  Download or contribute on GitHub.

- [Issue tracker](https://github.com/mphowardlab/relentless/issues):

  Report issues or request features.

## Installation

Install `relentless` from PyPI using `pip`:

    pip install relentless

or from conda-forge using `conda`:

    conda install -c conda-forge relentless

## Contributing

Contributions are welcomed and appreciated! Fork and create a pull request on

[GitHub](https://github.com/mphowardlab/relentless). We value the input and

experiences all users and contributors bring to `relentless`.

## Citing relentless

When using `relentless` in published work, please cite:

> A. N. Sreenivasan, C. L. Petix, Z. M. Sherman, and M. P. Howard.

relentless: Transparent, reproducible molecular dynamics simulations for

optimization. *The Journal of Chemical Physics* **161**, 212502 (2024).

[doi:10.1063/5.0233683](https://doi.org/10.1063/5.0233683)