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The simulation protocol is specified as a reproducible,\nhuman-readable recipe that is run natively in popular engines such as\n[LAMMPS](https://docs.lammps.org) and\n[HOOMD-blue](https://hoomd-blue.readthedocs.io). `relentless` also has robust\nfeatures for optimization with simulations, including independent and dependent\nvariables with automatic differentiation, objective functions of simulations,\nand optimization methods. All features are readily extensible through a clean\nhierarchy of abstract objects, enabling you to quickly use your own simulation\ncode or optimization objective. Our initial goal was to enable optimization of\nthe `rel`ative `ent`ropy of structural coarse-graining and materials design:\nwith `less` code.\n\n\n## Resources\n\n- [Documentation](https://relentless.readthedocs.io):\n  Installation, examples, and commands.\n- [Source code](https://github.com/mphowardlab/relentless):\n  Download or contribute on GitHub.\n- [Issue tracker](https://github.com/mphowardlab/relentless/issues):\n  Report issues or request features.\n\n\n## Installation\n\nInstall `relentless` from PyPI using `pip`:\n\n    pip install relentless\n\nor from conda-forge using `conda`:\n\n    conda install -c conda-forge relentless\n\n\n## Contributing\n\nContributions are welcomed and appreciated! Fork and create a pull request on\n[GitHub](https://github.com/mphowardlab/relentless). We value the input and\nexperiences all users and contributors bring to `relentless`.\n\n## Citing relentless\n\nWhen using `relentless` in published work, please cite:\n\n\u003e A. N. Sreenivasan, C. L. Petix, Z. M. Sherman, and M. P. Howard.\nrelentless: Transparent, reproducible molecular dynamics simulations for\noptimization. *The Journal of Chemical Physics* **161**, 212502 (2024).\n[doi:10.1063/5.0233683](https://doi.org/10.1063/5.0233683)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmphowardlab%2Frelentless","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmphowardlab%2Frelentless","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmphowardlab%2Frelentless/lists"}