Masters Course: Computational Python BB3110

Theoretical chemistry > Courses

Course description

Python is a very popular and powerful scripting language used in a large variety of contexts. It is firmly based on object oriented principles and allows a programmer to develop powerful code rapidly. In computational sciences it is also gaining ground, not because it can compete in speed compared to compiled languages like C and Fortran, but because of the flexibility it brings in building advances data structures and how it can interact with such code. The aim of this course is to address the best of both worlds. The combination of a powerful scripting language and a fast compiled language allows for rapid development of code that at the same time can be used for production calculations at large scale.

Course Objectives

After a successful course completion, the student will be able to use scripts for tasks involving:

• numerical problems using object orientational principles, advanced datastructures, classes and overloading operators
• scripts for parameter studies with external software
• subtract information from unformatted data files
• interfaces with numerical packages blas and lapack
• interfaces with compiled languages
• graphical interfaces

Language

The course is given in English. Reports can be written in English and Swedish.

Literature

1. Hans Petter Langtangen: Python Scripting for Computational Science, 3rd ed (2007)

Related links

• Course's entry in KTH Student's handbook
• Läsårindelning

Theoretical chemistry > Courses

webmaster-at-theochem.kth.se