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Programming in Python and Applications in Materials Science: Ján Minár

This document provides an outline for a lecture on programming in Python and its applications in materials science. It introduces Python, discusses useful Python packages for data science like NumPy, SciPy, and Matplotlib. It also discusses tools for working with Python like the IPython shell, Jupyter notebooks, and the Spyder IDE. The homework asks students to install Anaconda, get familiar with the IPython shell, write a simple Python script, and create their first Jupyter notebook.

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150 views18 pages

Programming in Python and Applications in Materials Science: Ján Minár

This document provides an outline for a lecture on programming in Python and its applications in materials science. It introduces Python, discusses useful Python packages for data science like NumPy, SciPy, and Matplotlib. It also discusses tools for working with Python like the IPython shell, Jupyter notebooks, and the Spyder IDE. The homework asks students to install Anaconda, get familiar with the IPython shell, write a simple Python script, and create their first Jupyter notebook.

Uploaded by

shouravme2k11
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Programming in Python

and Applications in Materials Science


Ján Minár
University of West Bohemia, New Technologies-Research Center, Pilsen, Czech Republic

Email: [email protected]
(evtl. [email protected])
Outline 1: Necessary (maybe boring)

Python
Introduction
Installation

Shells, Scripts IDEs, Jupyter

– components
– simple input&output
Python Intro – variables, mathematical operators
– basic types
– strings
– import libraries
– while, if, for etc…
– files i/o
– lists, tuples, dictionaries
– functions
– objects
– mathematics in python

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Outline 2: Useful for data science

Mathematica

NumPy

SciPy
Matlab

Alternative
Matplotlib

SymPy

ASE:
Material science
Simulation package

Vpython PyGame Pandas

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Instalation

Instalation of interpreter

Direct Install distribution

Windows Linux Miniconda: conda.pydata.org/miniconda.html


Anaconda: www.continuum.io/downloads
Download the latest Use your favorit package
version of Python: manager:
http://www.python.org Apt, YUM ….

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How to run python?

Interpreter

Interactively: “shell” Code

– idle (included in python installation – Write code with your favorite text
from python.org) Editor (not word!)

– command line: call python – run python script.py

– command line: call ipython – coding can be done also in


various IDEs
– notebook like web page: jupyter (very usefull!!) (integrated development enviroment)
e.g. spyder
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Too many options: our course

Computers: Here in this seminar room with preinstalled anaconda (2.7)

Own notebooks: Yes, no problem, please install anaconda

(I can help you with Linux without problem, maybe I can help you with Windows,
I can not help you with macOs)

We will use:

Interpreter: ipython mostly

WWW notebook: jupyter

IDE: spyder

Libraries and packages: Standard python libraries, numpy, scipy, matplotlib …

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ipython

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Ipython: I need help! help(), ? and ??

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Ipython: I need help! ? and ??

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TAB-autocomplete, Wildcards

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ipython

Usefull: %paste of blocks of codes


%cd, %ls, %pdw, %cp ….
%run external code
_ , __, ___ access previous output

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Ipython qtconsole : enhanced terminal

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Jupyter: interactive notebook

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jupyter

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How to start

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IDE: spyder

● Spyder is a MATLAB-like IDE for scientific computing with python. It has the many
advantages of a traditional IDE environment, for example that everything from code
editing, execution and debugging is carried out in a single environment, and work on
different calculations can be organized as projects in the IDE environment.

● Some advantages of Spyder:


● Powerful code editor, with syntax high-lighting, dynamic code introspection and integration with the python
debugger.
● Variable explorer, IPython command prompt.
● Integrated documentation and help.

How to run: spyder

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Homework

● Install anaconda (Version 2.7) on your favorite operating system


● Run ipython shell and get used to it
● Read intro and quickref under ipython:
?
%quickref
● Get version of python you use
● Write your first “Hello World” Program
print(“Hello World”)
● Interactively in ipython
● Create code hello.py using IDE spyder
● Run ipython using hello.py
● Write your first jupyter notebook including notes ans steps from your homework

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