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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,148 +1,148 @@ | ||
| { | ||
| "cells": [ | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "d2fe0ce8-b7ef-40d0-8d03-f85630d3ae8d", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "# Exercises" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "58d1f53d-6a3e-4c47-afd6-f7af64c1bd20", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "These exercises cover the basic utilities of the Python Atomic Simulation Environment (ASE)." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "2ca9c86a", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "(ase-intro-ex)=\n", | ||
| "## Exercise 1" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "845c1165-e92b-49ee-a8b1-acfed1ad01d1", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "## Exercise 1" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "33441ff2", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "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." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "69ab41ee", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# import statements here\n" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "e9199451", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "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." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "ea01a638", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# read in structure here" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "80144b04", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "Using built-in ASE tools, print the number of atoms and each atomic identity." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "4c6d6fbf", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# code here\n" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "18ed8de9", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "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." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "69d12429", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# code here\n" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "5254def4", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "Lastly, print the unit cell volume to the console." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "c570b68f", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# code here\n" | ||
| ] | ||
| } | ||
| ], | ||
| "metadata": { | ||
| "kernelspec": { | ||
| "display_name": "Python (sparc1.2)", | ||
| "language": "python", | ||
| "name": "my-new-env" | ||
| }, | ||
| "language_info": { | ||
| "codemirror_mode": { | ||
| "name": "ipython", | ||
| "version": 3 | ||
| }, | ||
| "file_extension": ".py", | ||
| "mimetype": "text/x-python", | ||
| "name": "python", | ||
| "nbconvert_exporter": "python", | ||
| "pygments_lexer": "ipython3", | ||
| "version": "3.9.17" | ||
| } | ||
| }, | ||
| "nbformat": 4, | ||
| "nbformat_minor": 5 | ||
| } | ||
| { | ||
| "cells": [ | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "d2fe0ce8-b7ef-40d0-8d03-f85630d3ae8d", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "# Exercises" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "58d1f53d-6a3e-4c47-afd6-f7af64c1bd20", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "These exercises cover the basic utilities of the Python Atomic Simulation Environment (ASE)." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "2ca9c86a", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "(ase-intro-ex)=\n", | ||
| "## Exercise 1" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "845c1165-e92b-49ee-a8b1-acfed1ad01d1", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "## Exercise 1" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "33441ff2", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "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." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "69ab41ee", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# import statements here\n" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "e9199451", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "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." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "ea01a638", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# read in structure here" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "80144b04", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "Using built-in ASE tools, print the number of atoms and each atomic identity." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "4c6d6fbf", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# code here\n" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "18ed8de9", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "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." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "69d12429", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# code here\n" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "5254def4", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "Lastly, print the unit cell volume to the console." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "c570b68f", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "# code here\n" | ||
| ] | ||
| } | ||
| ], | ||
| "metadata": { | ||
| "kernelspec": { | ||
| "display_name": "Python (sparc1.2)", | ||
| "language": "python", | ||
| "name": "my-new-env" | ||
| }, | ||
| "language_info": { | ||
| "codemirror_mode": { | ||
| "name": "ipython", | ||
| "version": 3 | ||
| }, | ||
| "file_extension": ".py", | ||
| "mimetype": "text/x-python", | ||
| "name": "python", | ||
| "nbconvert_exporter": "python", | ||
| "pygments_lexer": "ipython3", | ||
| "version": "3.9.17" | ||
| } | ||
| }, | ||
| "nbformat": 4, | ||
| "nbformat_minor": 5 | ||
| } |
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