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Welcome

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

Recognizing contributors

We welcome and recognize all contributions from writing new content to proof reading to improving figures. You can see a list of current contributors in the contributors tab.

If you would like to be involved, please look at the contributing guidelines.

Table of Contents

  1. Getting started
  2. Basics
    1. Types
    2. Collections
    3. NumPy arrays
    4. Functions
    5. Flow control
    6. And and or operations
    7. Loops
  3. Good practice
    1. Documentation
    2. Packages
    3. Custom modules
    4. Testing
    5. Debugging
    6. Raising your own errors
  4. Working with data
    1. Reading and writing to files
    2. Units and uncertainties
    3. Simple plots
    4. Surface plots
    5. Statistical analysis
    6. Fitting functions to data
    7. Exercise: Fitting IR spectra
    8. Linear algebra
  5. Advanced
    1. Object-oriented programming
    2. Classes
    3. Custom packages

Referencing

Should you wish to refer to this work elsewhere, we mint a DOI for each release of the book.

DOI

Licensing

This work is licensed under a Creative Commons Attribution 4.0 International License. This means that anything may be reused however it is necessary to include a reference to the original work. Please feel free to include aspects of this textbook in your own python lectures and courses.

CC-BY-4.0 Licence