2.4. Exercises

These exercises cover the basic utilities of the Python Atomic Simulation Environment (ASE).

2.4.1. Exercise 1

2.4.2. Exercise 1

First, be sure you have downloaded ASE using the Anaconda package manager. Import the Atoms and io modules of the ASE package in the code block below.

# import statements here

Next, read in the Ca-LTA Crystallographic Information File (CIF) as an Atoms object using ASE. Note This file, along with all other data required for completing these exercises can be found in the resources/data/<Exercise_name> folder. Ca-LTA is a zeolite with gas adsorption applications and will be the focus of several exercises throughout this training course.

# read in structure here

Using built-in ASE tools, print the number of atoms and each atomic identity.

# code here

Use ASE tools to manually activate periodic boundary conditions in all three directions. This will be important when performing ASE calculations in the next module.

# code here

Lastly, print the unit cell volume to the console.

# code here