Coding Resources

This page is meant to give a quick introduction to different coding languages frequently used in the Theory Suite, as well as provide educational resources for additional practice. The main languages used in the Theory Suite are Python and Bash.

One thing to note is that these are pretty common languages. This means that there should be lots of help on the internet if you get stuck coding for your project.

Python

Python is a very helpful tool when it comes to parsing files for specific values of interest, plotting data, and/or data manipulation. Many of the in-house packages designed wtihin the Theory Suite are written in Python, so learning to understand the language should be a huge help for new computational chemists.

Python itself has a Python Tutorial that will be helpful for the installation and basic use.

For using Python for scientific/chemical purposes, the Molecular Sciences Software Institute (MolSSI) has very helpful workshops that implement Python to parse through files, collect the data of interest, plot that data, and more. You can find the MolSSI resources here.

Bash

Bash scripting can be used in the command line as another way to parse files and execute commands in the Terminal. This is a handy way of automating your commands so that you don't have to type essentially the same phrase over and over again.

Bash is a little less common in the Theory Suite than Python, but still good to know, as it will allow you to write calculation submission scripts and help automate a common workflow.

A good resource for learning Bash scripting and working on the command line is from freeCodeCamp. This online tutorial goes from basic command line use to looping and branching, all of while can be quite beneficial in your research.

For more resources to learn Bash scripting, feel free to check out Red Hat. This site goes through different online resources for different tasks you might want to accomplish.