I am doing the same thing since I started playing with Rust nearly 10 months ago: working on my molecular simulation library. But I figured I’ve never talked about it here, so let’s do it now!

Molecular simulation is one of the tools computational chemists use to predicte properties of matter. Code for theses simulations is often written in C, Fortran or C++, and run from desktop workstations to super-calculators with 1000+ processors.

Rust seems to be a good fit here, partly because concurrency and speed are highly desirable, but mainly because of it’s “hack without fear” possibilities. Being able to explore new algorithms in research without breaking the existing code, and easy refactoring are very attractive to scientists (who are not primarily developers).

The code is getting closer to an initial public release, it mainly misses user documentation, and a few features for Monte-Carlo simulations.

PS: any feedback on the code is very welcome!