An Introduction to Python for Chemistry
Welcome
Getting started
1. Basics
1.1 Types
1.2 Collections
1.3 Numpy Arrays
1.4 Functions
1.5 Flow Control
1.6 And Or
1.7 Loops
1.8 Introduction to Object-Oriented Programming
2. Good practice
2.1 Writing documentation
2.2 Packages
2.3 Custom Modules
2.4 Testing
2.5 Debugging
2.6 Raising your own errors
3. Working with data
3.1 Io
3.2 Units and uncertainties
3.3 Simple plots
3.4 Surface Plots
3.5 Statistical analysis
3.6 Optimisation
3.7 Exercise: Fitting IR spectra
3.8 Linear algebra
4. Advanced
4.1 Object-oriented programming
4.2 Object oriented plotting
4.3 Classes
4.4 Custom packages
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