YetAnotherSimulationSuite.jl (YASS) aims to offer users a simple, intuitive and easy-to-use atomic simulation suite. It draws inspiration from Python’s ASE, but is intended to be faster and offer users more flexibility. The flexibility comes from the relative ease with which users can add their own methods to dynamics or other components of YASS.
YASS features a wide variety of capabilities useful for
molecular simulations:
- Reading and writing over 50 different file types
- Basic manipulation of atomic structures
- Geometry and cell optimizations
- Harmonic frequency calculations
- Velocity autocorrelation
- Molecular dynamics simulations
- Radial and angular distribution functions
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Interesting, I’m not really using any Julia Framework to run MD but I’m interested in seeing the work being done.
I wonder, how does this compare to Molly.jl?
I don’t know how ready to use Molly.jl is, but I believe it is being actively developed.
In the YASS documentation I mention that Molly.jl is a more mature option for MD in Julia. I haven’t actually done any tests comparing the two packages though. YASS is mostly just another option for users to pick from, where maybe some like it more and some like it less than Molly.jl.
Similarly, it offers open source developers another package to consider contributing to. The styles for the two codebases are very different, and maybe YASS is more appealing for some devs to contribute code to.
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