Start Science Here!

Going to the documentation page

If you are currently viewing this document on GitHub.com it is highly advised, that you move over to the documentation page at https://kevinsawade.github.io/start-science-here/. This page is much more user-friendly and contains content that cannot be rendered at GitHub.com

An introduction to scientific programming, python, molecular dynamics and more

Welcome to start science here! This project is meant to introduce you to the world of scientific programming and teach you the most important concepts. This project is subdivided into different main topics. You can dive right into the python tutorial by visiting: . If you want to take the full course, take the recommended route:

1. Working with Linux from the command line
   • Introduction to the Unix operating systems, the shell, commands, programs.
2. Python
   • Basics: operators, data types, functions, classes
   • Intermediate: OOPs, generators, closures, decorators, scopes, context manager
   • Built-ins: os, shutil, glob, re, datetime, doctest, unittest
   • Packages: NumPy, MDTraj, matplotlib, MDAnalysis, pandas
   • Advanced: metaclasses, function factories, multithreading, async, C extensions
3. Gromacs
   • Run a molecular dynamics simulation from the comfort of your own homes
4. Installing Docker
   • platform independent runtimes
5. Setting up your own python
   • The next step towards independence
6. Git
   • Version your code for backups and sharing with others
7. Your first project
   • Build your own python library that other people can install and use.

There is no set up required to follow along with this tutorial. It can take three to four days to work through everything (the python tutorial is very long but can be put on hold after the beginner tutorials).

Linux Tutorial

The linux tutorial will guide you through your first experiences with a command-line interface. Please use the page from the documentation under https://kevinsawade.github.io/start-science-here/linux_tutorial.html

Python Tutorial

The python tutorial is a very comprehensive non-linear tutorial of the core python language and important packages used for data science, maths, molecular dynamics and visualization thereof. It consists of these parts:

• Core Python:
• [Datatypes](https://kevinsawade.github.io/start-science-here/python_tutorial/basics_00_datatypes.html}
• Functions and Classes
• Decorators
• Python Packages
• NumPy
• Pandas
• MDTraj
• Matplotlib