We describe a materials design project where we unify Julia packages such as DFTK.jl and NBodySimulator.jl in order to create an infrastructure for what will ultimately be a large parallel simulation. It is our hypothesis that rebuilding this infrastructure from the ground up in Julia, will be more competitive than existing codes from the national labs because of the simplicity, maintainability, and composability available in the Julia Language.
We are developing a composable end-to-end Julia pipeline for Molecular Dynamics simulations. The current components in the Julia ecosystem (as referenced in the recording) include:
- NBodySimulator.jl (general-purpose dynamics simulator)
- DFTK.jl (plane-wave density-functional theory toolkit)
- PotentialLearning.jl (library of nuclear potential codes) -- note that I called this package MDP.jl in the recording, but it has since been renamed
- Atomistic.jl (orchestration of all components) -- note that I called this package CESMIX.jl in the recording, but it has since been renamed
If you would like to get in touch with me or any of my collaborators, feel free to contact me by email at degreeff@mit.edu.