My First Steps in Python

A collection of basic scripts and exercises marking my start with Python. This repository focuses on building the essential foundations required for Computational Chemistry and scientific data processing, transitioning from my previous experience in Fortran.

🎯 Purpose

The goal is to master the core syntax and basic libraries of Python. These are the "building blocks" needed before moving into complex molecular simulations, electronic structure calculations, or large-scale data analysis.

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📂 Repository Contents

1. Programming Foundations

Essential logic for any scientific script:

• conditionals.py & loops.py: Basic control flow and iteration.
• functions/: Organization and modularity of code.
• exercises/: General practice problems to reinforce logic.

2. Data Handling & Structures

How Python manages information differently than traditional arrays:

• list_temperatures.py: Basic list manipulation using temperature data.
• tuples.py & dictionaries.py: Storing and accessing data using Python's native structures.

3. Chemistry & Science Basics

Initial applications of Python to solve fundamental chemistry and data problems:

• ideal_gas_law.py: A simple script to calculate the Ideal Gas Law.
• molar_mass.py: Basic calculation of molar masses.
• file_parsing/: Initial steps in reading and extracting data from external files (crucial for handling chemical software output).
• numpy/: Introduction to basic array operations.
• Pandas/: Foundations of data frame manipulation for chemical data sets.

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🛠️ Requirements

• Python 3.x
• NumPy (for basic numerical operations)
• Pandas (for basic table handling)

🚀 How to use

These are standalone scripts. You can run them directly using the terminal:

python ideal_gas_law.py