Scientific Programming for Chemists [SCHIM109]
- 4 credits
- 12h
- 2nd quarter
Language of instruction: EnglishTeacher: Liégeois Vincent
Learning outcomes
The students are introduced to programming. The programming language chosen is Python. In the end, the students will be able to understand and to create themself a Python program to read various data coming from either experimental measurements (IR, cyclovoltametry, NMR, ...) or theoretical calculations (QM, MM, ...), to treat them and to print them out in a nice way (tabular, graphic, ...).
Objectives
To be able to write a python script in order to read a file, treat its data and output some values in a table, a graphic, ...
Content
The various concepts behind programming and more particularly behind programming in Python will be developed:
1 Introduction
2 Introduction to Python language
2.1 Python interpreter
2.2 Python from a script
3 Numerical types and operators in Python
3.1 Numbers
3.2 Boolean
3.3 Comparison
4 Variables in Python
4.1 Define a variable
5 Reading and writing Data in Python
5.1 Reading data and conversion
5.2 Print out data
6 Strings in Python
6.1 String formatting
6.2 Operations on string
6.3 Comparison
6.4 Indexing and slicing string
7 Conditional Branching in Python
8 Loops in Python
9 Lists in Python
9.1 Operations on list
9.2 Comparison
9.3 Indexing and slicing list
10 Tuples in Python
10.1 Operations on tuple
10.2 Comparison
10.3 Indexing and slicing tuple
11 Function and methods with iterable
12 Lists are mutable
13 Dictionary in Python
13.1 Comparison
13.2 Dictionary indexing
13.3 Dictionary methods
14 Summary of Data Containers in Python
15 More on loops in Python
16 Read from and write to files in Python
16.1 Info on the files
16.2 Opening and closing files
16.3 Parsing files
17 Defining functions in Python
17.1 General aspects
17.2 Default argument values and keywords arguments
17.3 Copy of data when passing arguments
17.4 Lambda function
18 Modules in Python
19 Errors and Exceptions in Python
20 Module NumPy
20.1 Creation of array class
20.2 Attributes of an array
20.3 Indexing and slicing
20.4 Copy and Views
20.5 Arithmetic operations
20.6 Universal functions
20.7 Methods and functions
21 Module Scipy
22 Module Re for regular expressions
23 Defining a class in Python
23.1 General aspects
24 Other interesting modules
25 Miscellaneous
Table of contents
1 Introduction
2 Introduction to Python language
3 Numerical types and operators in Python
4 Variables in Python
5 Reading and writing Data in Python
6 Strings in Python
7 Conditional Branching in Python
8 Loops in Python
9 Lists in Python
10 Tuples in Python
11 Function and methods with iterable
12 Lists are mutable
13 Dictionary in Python
14 Summary of Data Containers in Python
15 More on loops in Python
16 Read from and write to files in Python
17 Defining functions in Python
18 Modules in Python
19 Errors and Exceptions in Python
20 Module NumPy
21 Module Scipy
22 Module Re for regular expressions
23 Defining a class in Python
24 Other interesting modules
25 Miscellaneous
Exercises description
A list of exercices will be given to the student along the evolution of the lecture. The solutions will also be given.
Teaching methods
The concepts of programming in Python will be presented and applied directly.
The student are invited to take their one laptop with them in order to apply directly on their computer the notions that have just been delivered to them.
Evaluations
The evaluation consists in a work: write a program in relation with their master work.
This program should read some data, treat them and output them in a nice way (tabular, graphic, ...)
The various aspects of the program that are required will be explained at the end of the lecture.
Recommended readings
During the lecture, some references will be made to the official Python documentation:
http://docs.python.org/3/
Language of instruction
EnglishLocation for course
NAMUROrganizer
Faculté des sciencesRue de Bruxelles, 61
5000 NAMUR
