Transparent, reproducible and extensible data generation and analysis for materials simulations

What you will learn

Our approach for community software development and an introduction to data and workflow management tools. Reproducible workflows are achieved with the open-source signac software framework for managing large and heterogeneous data spaces (signac itself is agnostic to the data source). The generation of simulation data is performed with the HOOMD-Blue simulation package, and analysis is performed with the freud package. All tools provide a Python application programming interface (API), allowing researchers to manage their projects — including selection of the data space, the simulations, analysis, and data visualization — all in a handful of python scripts managed in source control.

Fully Reproducible Projects, Generalizable Tools