Introducting dupin

dupin is an event detection package for molecular simulations. This tutorial serves to provide the information necessary to go from a temporal point cloud of data (e.g. simulation positions across a trajectory) to a set of change points (events) in the data.

Prerequisites:

Basic Python programming skills are assumed.

Sections:

• Basic Approach
• Setting up a Data Pipeline
• Collecting Data
• Feature Selection
• Detect Events

This tutorial is written using jupyter and the source files can be found in the dupin repository.