Key Points 1. Introduction to our CyberInfrastructure. Setups and key links. 2. Revision of Python and best practices. Coding Molecular Dynamics 3. Qmflows and Nano-qmflows workflows 4. Molecular Dynamics. Intro to Libra. Model and Atomistic Hamiltonians 5. Hierarchical equations of motion (HEOM). 6. TSH and DVR calculations with Libra 8. NBRA workflows with Libra 7. CAT and FOX workflows 9. NEXMD (Nonadiabatic EXcited-state Molecular Dynamics 10. QXMD : ab initio Molecular Dynamics Simulation Package. 11. COLUMBUS: high-quality excited state calculations 12. Nonadiabatic dynamics with Newton-X program 13. Students' projects presentations Glossary FIXME