https://github.com/cavenfish/yass.jl
Yet Another Simulation Suite (YASS.jl). A simulation suite for atomic simulations in Julia.
Science Score: 26.0%
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Low similarity (19.8%) to scientific vocabulary
Keywords
Repository
Yet Another Simulation Suite (YASS.jl). A simulation suite for atomic simulations in Julia.
Basic Info
- Host: GitHub
- Owner: Cavenfish
- License: mit
- Language: Julia
- Default Branch: main
- Homepage: https://cavenfish.github.io/YASS.jl/dev/
- Size: 22.4 MB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Topics
Metadata Files
README.md
Yet Another Simulation Suite (YASS.jl)
YASS.jl 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 YASS
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/YASS.jl.git")
Contributing
We welcome contributions! Whether it's:
- 🐛 Bug fixes
- ✨ New features
- 📚 Documentation improvements
- 🧪 Additional test cases
If you find YASS.jl useful or just want to show support, please consider starring the repository!
Development Status
YASS.jl 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%
- [ ] 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.jl is MIT licensed. See LICENSE for details.
Citation
If you use YASS.jl in your research, please cite:
bibtex
@misc{yass2023,
author = {Brian C. Ferrari},
title = {YASS.jl: Yet Another Simulation Suite},
year = {2023},
publisher = {GitHub},
url = {https://github.com/Cavenfish/YASS.jl}
}
Owner
- Name: Brian C. Ferrari
- Login: Cavenfish
- Kind: user
- Company: Chemistry PhD Candidate at Leiden University
- Website: https://cavenfish.github.io/
- Repositories: 4
- Profile: https://github.com/Cavenfish
GitHub Events
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Last Year
- Delete event: 4
- Push event: 20
- Pull request event: 1
- Create event: 5
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Last synced: 6 months ago
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- Total pull requests: 1
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- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 1
Past Year
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- Pull requests: 1
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