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Python Workshop

Introduction

This Python workshop is the result of several students asking for a practical introduction to the Python language and how it can be helpful in analyzing data from computational chemistry simulations. Notes from the workshop and sample Python scripts are available.

Workshop Materials and Handouts

Lecture:

Lecture notes (PDF)

Example Python Programs:

Chapter 1: Very Basic Stuff
Chapter 2: Conditionals
Chapter 3: Functions
Chapter 4: Iteration
Chapter 5: Strings and Regular Expressions
Chapter 6: Collection Data Types
Chapter 7: Advanced Functions
Chapter 8: Exception Handling
Chapter 9: Python Modules
Chapter 10: Files
Chapter 11: Documentation
Chapter 12: Classes
Chapter 13: CGI Programming

References:

Learning Python, Mark Lutz and David Ascher (O'Reilly, Sebastopol, CA, 2004)
Dive Into Python, Mark Pilgrim (http://diveintopython.org)
How to Think Like a Computer Scientist: Learning with Python, 2nd Edition, Jeffrey Elkner, Allen B. Downey, and Chris Meyers ( http://openbookproject.net//thinkCSpy/)
Programming in Python 3: A Complete Introduction to the Python Language, Mark Summerfeld (Addison-Wesley, Boston, 2009)
http://www.python.org