Tutorials

Python for computational chemistry -beginners tutorials -part3

Computational chemistry is a broad field, even more nowadays with increasing number of machine learning applications related to chemistry.

Python is a high-level programming language which is convenient for learning computer science concepts and quickly developing small programs to implement in computational chemistry.

This is a beginner tutorial on how to code in jupyter which is an interactive computing environment which is convenient for use in scientific computing on all operating systems.
In this video we learn
Data types in Python
Numeric data:

– Integers: whole numbers, without decimal, e.g. 1, 6, 2331.
– Floating point numbers: numbers with decimal points, e.g. 1.0, 2.1, 1.3e5.

can be combined in mathematical expressions and can be arranged by magnitude.

Textual data:
– Strings: are any sequence of text. We indicate that a sequence of text is a string, and not a Python command, by enclosing it in single or double quotes.

can be printed, searched, or reorganised and can be arranged by alphabetical order.

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