An introduction to Spyder

Prebuilt workflows can only take you so far when carrying out materials research. At some point, you'll want to make new crystal structures, modify them in some way, and perform a novel analysis. To do all of this, we turn away from the command-line and now start using python.

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Intro lessons for python

If you are a brand new to coding and python, we will introduce the bare-minimum of python needed to start using simmate's toolkit in this tutorial, but we highly recommend spending 2-3 days on learning all the python fundamentals. Codecademy's python lessons are a great way to learn without installing anything extra.

Tip

Spending a full day with these tutorials (or even more time) will certainly save you time and headache in the long rule. We highly recommend taking the time to go through these.

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Selecting our IDE

Ready or not, let's learn how to use Simmate's python code.

Recall from the Installation tutorial: Anaconda gave us a bunch of programs on their home screen, such as Orange3, Jupyter Notebook, Spyder, and others. These programs are for you to write your own python code. Just like how there is Microsoft Word, Google Docs, and LibreOffice for writing papers -- all of these programs are different ways to write Python.

Our team uses Spyder, so we highly recommend users pick Spyder too.

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Opening Spyder

If you followed the installation tutorial exactly, you should have Spyder installed and ready to go. To open it, search for Spyder in your computer's apps (use the searchbar on the bottom-left of your screen on windows 10) and select Spyder (my_env).

Your Spyder will be empty when you first open it up, but here's a showcase of Spyder in full swing:

For this tutorial, we will only be using the Python console (bottom-right of the screen).

Tip

If you are comfortable with python or took the Codecademy intro course, you can get up to speed with Spyder with their intro videos. There are 3 videos, and each is under 4 minutes.

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