This repo holds all the materials for the MDAnalysis 2018 Workshop and Hackathon. Materials are organised according to the Workshop schedule.

The workshop will be hands-on. You will need a working installation of MDAnalysis and related packages including data to analyze in order to participate. The full installation may take up to about 1 GB of space (mostly for data, which you can delete after the workshop). Because downloading and installing everything will take a while you should install everything before coming to the workshop.

Follow the installation instructions — Windows, macOS, and Linux are all supported.

The workshop takes place on Nov 12 and Nov 13, 2016 at Northwestern University, 2nd floor of Mudd Library, 2233 Tech Drive, Evanston, IL 60208, in the classroom.

All participants agree to abide by the MDAnalysis Code of Conduct.

Day 1:

• 08:30 Breakfast & Coffee ☕
• 09:00 Intro to MDAnalysis
• 10:00 ☕ Coffee! ☕
• 10:30 Intro to Numpy
• 12:00 Lunch break
• 13:00 MDAnalysis Tutorials
  • Part 1 - Introduction to MDAnalysis objects
  • Part 2 - Dealing with distance calculations and trajectories
  • Part 3 - Using advanced analysis features
• 14:30 ☕ Coffee! ☕
• 15:00 Advanced materials
• 17:00 End of day 1
• 17:30 Workshop social

Day 2:

• 08:30 Breakfast & Coffee ☕
• 09:00 Intro to Dask
• 10:00 ☕ Coffee! ☕
• 10:30 Parallel MDA
• 12:00 Lunch break
• 13:00 Intro to open source development
• 14:30 ☕ Coffee! ☕
• 15:00 Hackathon
• 17:00 End of day 2

To make your own copy of these materials on your computer, run this from the command line:

git clone https://github.com/MDAnalysis/WorkshopHackathon2018.git