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It aims to provide:\n\n- 🎯 Simple, and intuitive API\n- ⚡ High performance native Julia implementation\n- 🔧 Easy extensibility for custom methods\n- 📦 Built-in potentials and analysis tools\n\n## Quick Start\n\n```julia\nusing YetAnotherSimulationSuite\n\n# Read molecule\nwater = readSystem(\"water.xyz\")\n\n# Run 10ps NVE simulation\ntraj = run(TIP4Pf(), water, (0.0, 10.0ps), 1.0fs, NVE())\n\n# Analyze results\nenergies = [img.energy for img in traj.images]\ntemperatures = [img.temp for img in traj.images]\n```\n\n## Features\n\n- 🧪 Multiple molecular dynamics ensembles (NVE, NVT)\n- 🔬 Built-in analysis tools (RDF, VACF)\n- ⚛️ Geometry and cell optimizations\n- 📊 Common water models (TIP4P/2005f, SPC-F) \n- 💻 Easy-to-extend architecture\n- 🚄 High performance through Julia's native speed\n- 📝 Comprehensive documentation\n\n## Installation\n\n```julia\nusing Pkg\nPkg.add(\"https://github.com/Cavenfish/YetAnotherSimulationSuite.jl.git\")\n```\n\n## Contributing\n\nWe welcome contributions! Whether it's:\n\n- 🐛 Bug fixes\n- ✨ New features\n- 📚 Documentation improvements\n- 🧪 Additional test cases\n\nIf you find YASS useful or just want to show support, please consider starring the repository!\n\n## Development Status\n\n**YASS is currently in pre-release phase.** \n\nHere's what we're working on:\n\n### Roadmap\n- [x] Core functionality cleanup\n- [x] Comprehensive documentation\n- [ ] Example scripts and tutorials\n- [x] Test coverage \u003e70%\n- [x] Unitful.jl integration\n- [x] Chemfiles.jl integration\n\n### Upcoming Features\n- [ ] NPT ensemble simulations\n- [ ] Anharmonic vibrational analysis\n- [ ] Path integral molecular dynamics (PIMD)\n- [ ] Additional analysis tools\n\n## License\n\nYASS is MIT licensed. See [LICENSE](LICENSE) for details.\n\n## Citation\n\nIf you use YASS in your research, please cite:\n\n```bibtex\n@misc{yass2023,\n  author = {Brian C. Ferrari},\n  title = {YetAnotherSimulationSuite.jl},\n  year = {2023},\n  publisher = {GitHub},\n  url = {https://github.com/Cavenfish/YetAnotherSimulationSuite.jl}\n}\n```","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcavenfish%2Fyetanothersimulationsuite.jl","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fcavenfish%2Fyetanothersimulationsuite.jl","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcavenfish%2Fyetanothersimulationsuite.jl/lists"}