PhD Student/Tutor/Demonstrator @ Uni Bath/Diamond Light Source

- Started by Ben Morgan and Fiona Dickinson
- Introducing python to chemistry labs and tutorials
- Open-source chemistry teaching tools
- The pythoninchemistry.org webpage

- Students used to have one Excel data analysis lab
- Now
**two**python labs in each of first and second year

- In the process of open-sourcing all labs
- Available will be at pythoninchemistry.org
*Journal of Open Source Education*paper coming soon

- Physical chemistry is often mathematically intensive
- Programming requires the educator to be explicit about the mathematical process
- Jupyter notebooks provide an user-friendly environment
- Students can access the notebook online via MyBinder

- Students appear anecdotally engaged during tutorials
- Tutorial student attached modified notebooks to help emails

- Bath Chemistry uniquely has dedicated computional chemistry labs
- Needed a tool to introduce molecular dynamics/Monte Carlo simulation

- Molecular dynamics is a technique used to computationally probe the structure of a material
- This involves using classical motion equations to simulate atoms at a given temperature

- Open-source, python library to engage students in atomistic simulation
- MIT Licence; source code available on GitHub
- Paper in
*Journal of Open-Source Education*, 1(2), 19. DOI: 10.21105/jose.00019 - Bath physics PDRA
**forked**it to make pysing

- Molecular dynamics - pythoninchemistry.org/pylj/md
- Monte Carlo - pythoninchemistry.org/pylj/mc

- Blogs on basic python skills
- Applications of python in chemical research and teaching
- An information portal for all aspects of the project