MDAnalysis is a flexible and relatively fast framework for complex analysis tasks in molecular dynamics (MD) simulations. To achieve a flawless implementation of parallelism, I will implement serialization support for Universe, the core of MDAnalysis. Furthermore, I will adapt this new serialization functionality into Dask, multiprocessing, or MPI. Additionally, I will run tests, write documentation, and run benchmarks.

Organization

Student

Yuxuan Zhuang

Mentors

  • IAlibay
  • orbeckst
  • fiona-naughton
  • Richard Gowers
close

2020