Have a look at `JuMOS`, `QuantumLab.jl` and `JuLIP.jl`, it would be nice to coordinate rather than develop multiple molecular simulation packages.
- [julia-users] Benchmarking workflow adamslc
- [julia-users] Re: Benchmarking workflow Kristoffer Carlsson
- [julia-users] Re: Benchmarking workflow Christoph Ortner