Python Programming Language

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Python overview

Python is a widely-used programming language in many application areas, including scientific computing.

Important features

  • High-level, modular
  • Interpreted or compiled
  • Interactive or scripted
  • Free, open source software
  • Multi-platform (Linux, Unix, OS X, Windows, etc.)
  • Multi-paradigm (procedural, object-oriented, functional, etc.)
  • Many specialized libraries available

Some technicalities

Python has a lot of similarity with other languages. Areas that differ from some other languages include:

  • Aims for clear, simple syntax — generally easy to understand, although indentation to delimit blocks can take some getting used to
  • Dynamic typing
  • Garbage collection (automatic memory management)
  • Expressions and statements are distinct
  • Performance: may be slower than similar programs in C, C++ or Fortran, although compiled version will be faster than interpreted version
  • Modules written in other languages, such as C or Fortran, can be used in a Python program. Prior to specialized modules for parallelism being available, using C or Fortran modules with parallelism was used for parallel programming in Python. There are now a number of different Python modules for parallel and distributed computing.
  • There are significant differences between Python 2 and Python 3.

Python for scientific computing

The ability to use object-oriented design for the controller, together with low-level libraries in familiar HPC languages (such as C and Fortran), using modular design, make Python a powerful scientific computing platform.

  • Has data types such as arrays and matrices
  • Many useful libraries have been contributed by scientists/engineers/application specialists, and the design of Python makes it easy to use them in other programs
  • Particularly useful general-purpose libraries include:
    • NumPy: multi-dimensional arrays, fast array/matrix operations (for processing all elements, and for linear algebra)
    • SciPy: additional mathematical functionality including linear algebra, calculus, FFT, signal and image processing, etc.
    • matplotlib: a highly customizable 2D plotting library which also works well with NumPy and SciPy

The above three packages are all installed and are usable under the gcc/7.3.0 module for Teton (modules py-matplotlib/2.2.2-py27, py-numpy/1.14.3-py27, py-scipy/1.1.0-py27). Together they provide functionality similar to Matlab.


  • Python comes pre-installed on many systems
  • Can have more than one version of Python on the same system (e.g. Python 2 and Python 3)
  • Anaconda is a Python platform recommended for scientific computing:
    • includes the package manager conda
    • can download from
    • can install the version of Anaconda for Python 3, and use it to make a Python 2 environment if needed (see environments)
    • Miniconda version of Anaconda can also be used to start with a minimal set of installed packages, and then install only the required ones (to save space)

Python scripts

  • Python scripts usually have a .py extension
  • The Python program (interpreter) to run a script can be specified in one of two ways:
    • in the script itself (with a line like "#!/usr/bin/env python" or "#!/usr/bin/python" at the top), or
    • on the command line when the script is run

For the examples below, the script is saved as the file (and must be executable for the second column):

 Specify python to runSpecify python in script
Python 2:
print "Hello world!"
print "Hello world!"
Python 3:
print("Hello world!")
print("Hello world!")
To run:/usr/bin/python ./
  • If there are multiple versions of Python installed on a system, the method of including the python command in the script can be used to ensure that the correct version will be used.

Python Semantics & Syntax

Python Parallelization Techniques

Python User Examples