NumFOCUS is pleased to announce the newest addition to our fiscally sponsored projects: MDAnalysis

MDAnalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale, spanning use cases from interactions of drugs with proteins to novel materials. It is widely used in the scientific community and is written by scientists for scientists. The MDAnalysis Project is represented by the Oliver Beckstein, Tyler Reddy, Johannes Zeman.

The goal of MDAnalysis is to make it easy for users to analyze data that are produced by simulations (primarily molecular dynamics simulations) that run on some of the largest supercomputers in the world. MDAnalysis accomplishes this goal by providing a toolkit of programming building blocks that provide an abstract Python interface to the simulation data — agnostic of the specific simulation package that produced it — that lends itself to interactive data exploration and rapid prototyping but is also a robust foundational library that can form the basis for new computational tools.

With the addition of MDAnalysis, the NumFOCUS fiscal sponsorship program now encompasses 31 open source scientific computing projects.