Compyle: a Python package for parallel computing
Aditya Bhosale, Prabhu Ramachandran · Proceedings of the Python in Science Conferences · 2020
Compyle allows users to execute a restricted subset of Python on a variety of HPC platforms.It is an embedded domain-specific language (eDSL) for parallel computing.It currently supports multi-core execution using Cython, and OpenCL and CUDA for GPU devices.Users write code in a restricted subset of Python that is automatically transpiled to high-performance Cython or C. Compyle also provides a few very general purpose and useful parallel algorithms that allow users to write code once and have them run on a variety of HPC platforms.In this article, we show how to implement a simple two-dimensional molecular dynamics (MD) simulation package in pure Python using Compyle.The result is a fully parallel program that is relatively easy to implement and solves a non-trivial problem.The code transparently executes on multi-core CPUs and GPGPUs allowing simulations with millions of particles.A 3D MD code is also provided and compares very favorably with a well known, open source, molecular dynamics package.