https://github.com/cavenfish/yetanothersimulationsuite.jl
YetAnotherSimulationSuite.jl (YASS). A simulation suite for atomic simulations in Julia.
https://github.com/cavenfish/yetanothersimulationsuite.jl
chemistry julia molecular-dynamics molecular-simulation physical-chemistry simulation-environment
Last synced: 5 months ago
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YetAnotherSimulationSuite.jl (YASS). A simulation suite for atomic simulations in Julia.
- Host: GitHub
- URL: https://github.com/cavenfish/yetanothersimulationsuite.jl
- Owner: Cavenfish
- License: mit
- Created: 2023-03-12T18:39:32.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2025-10-02T21:43:47.000Z (5 months ago)
- Last Synced: 2025-10-02T23:32:30.949Z (5 months ago)
- Topics: chemistry, julia, molecular-dynamics, molecular-simulation, physical-chemistry, simulation-environment
- Language: Julia
- Homepage: https://cavenfish.github.io/YetAnotherSimulationSuite.jl/dev/
- Size: 22.7 MB
- Stars: 2
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE.md
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# YetAnotherSimulationSuite.jl (YASS)
YASS is a modern, flexible atomic simulation suite written in Julia. It aims to provide:
- 🎯 Simple, and intuitive API
- ⚡ High performance native Julia implementation
- 🔧 Easy extensibility for custom methods
- 📦 Built-in potentials and analysis tools
## Quick Start
```julia
using YetAnotherSimulationSuite
# Read molecule
water = readSystem("water.xyz")
# Run 10ps NVE simulation
traj = run(TIP4Pf(), water, (0.0, 10.0ps), 1.0fs, NVE())
# Analyze results
energies = [img.energy for img in traj.images]
temperatures = [img.temp for img in traj.images]
```
## Features
- 🧪 Multiple molecular dynamics ensembles (NVE, NVT)
- 🔬 Built-in analysis tools (RDF, VACF)
- ⚛️ Geometry and cell optimizations
- 📊 Common water models (TIP4P/2005f, SPC-F)
- 💻 Easy-to-extend architecture
- 🚄 High performance through Julia's native speed
- 📝 Comprehensive documentation
## Installation
```julia
using Pkg
Pkg.add("https://github.com/Cavenfish/YetAnotherSimulationSuite.jl.git")
```
## Contributing
We welcome contributions! Whether it's:
- 🐛 Bug fixes
- ✨ New features
- 📚 Documentation improvements
- 🧪 Additional test cases
If you find YASS useful or just want to show support, please consider starring the repository!
## Development Status
**YASS is currently in pre-release phase.**
Here's what we're working on:
### Roadmap
- [x] Core functionality cleanup
- [x] Comprehensive documentation
- [ ] Example scripts and tutorials
- [x] Test coverage >70%
- [x] Unitful.jl integration
- [x] Chemfiles.jl integration
### Upcoming Features
- [ ] NPT ensemble simulations
- [ ] Anharmonic vibrational analysis
- [ ] Path integral molecular dynamics (PIMD)
- [ ] Additional analysis tools
## License
YASS is MIT licensed. See [LICENSE](LICENSE) for details.
## Citation
If you use YASS in your research, please cite:
```bibtex
@misc{yass2023,
author = {Brian C. Ferrari},
title = {YetAnotherSimulationSuite.jl},
year = {2023},
publisher = {GitHub},
url = {https://github.com/Cavenfish/YetAnotherSimulationSuite.jl}
}
```