Electronic Structure Workshop

This workshop requires a Conda environment with specific dependencies for Jupyter notebooks and scientific computing.

Prerequisites

• Supported operating systems: Windows, macOS (Intel or Apple Silicon), or Linux.
• Internet access for downloading Miniconda.
• Python installed (to run the installer script).
• Appropriate permissions to install software on your machine.

Overview

The setup process will:

1. Check if Conda (Miniconda or Anaconda) is already installed.
2. If not installed, prompt you to download and install Miniconda automatically.
3. Once Conda is installed, guide you to create a Conda environment with required dependencies.

Installing Conda (Miniconda)

If you do not already have Conda installed:

1. Run the miniconda_installer.py script:

   python miniconda_installer.py

   • The script checks for an existing Conda installation.
   • If Conda is not found, it will ask if you want to install Miniconda.
   • Upon your confirmation, it detects your OS and architecture, downloads the appropriate installer, and installs Miniconda silently.

Sourcing Conda

After installing Miniconda, activate Conda in your current session:

macOS/Linux:

source ~/miniconda3/bin/activate

Windows (Command Prompt):

C:\> "C:\Users\<YourUsername>\miniconda3\Scripts\activate.bat"

(Replace <YourUsername> with your actual username. Adjust the path if Miniconda was installed elsewhere.)

Windows (PowerShell):

& "C:\Users\<YourUsername>\miniconda3\Scripts\Activate.ps1"

Note: Adjust paths if your Miniconda installation directory is different.

To initialize Conda on all available shells after activation:

conda init --all

Then close and reopen your terminal to refresh your environment.

Creating the Conda Environment

After Conda is set up, create the environment with required dependencies.

Using the YAML File

1. Ensure the environment.yml file is in your project directory.

2. Run:

   conda env create -f environment.yml

   This creates an environment named eh_notebook_env with:

   • python=3.9
   • ipywidgets
   • ipython
   • scipy
   • numpy
   • matplotlib
   • notebook

Manual Creation

Alternatively, create the environment manually:

conda create -n eh_notebook_env -y python=3.9 ipywidgets ipython scipy numpy matplotlib notebook

Then activate it:

conda activate eh_notebook_env

Next Steps

With the environment set up and activated, you can:

• Launch Jupyter Notebook:

  jupyter notebook <notebook_name>.ipynb

  (Replace <notebook_name> with your actual notebook name)

---

Uninstalling

Linux/macOS:

1. Remove the Conda environment:

   conda remove -n eh_notebook_env --all

2. Uninstall Miniconda by deleting its installation directory:

   rm -rf ~/miniconda3

Windows:

1. Remove the Conda environment:

   conda remove -n eh_notebook_env --all

2. Uninstall Miniconda:
   • Delete the miniconda3 directory, usually located in %USERPROFILE%\miniconda3:

     rmdir /S /Q %USERPROFILE%\miniconda3