An Introduction to Python for Chemistry

An open-source project to develop an introductory textbook covering all aspects of Python programming for chemistry students (at all career positions).

Contents

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

Location

https://pythoninchemistry.org/intro_python_chemists/intro.html

Contributors

https://github.com/pythoninchemistry/intro_python_chemists/graphs/contributors

License

Creative Commons Attribution 4.0 International License