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README.md

aiida-fans-tutorial

Learn how to use aiida-fans in this marimo powered tutorial.

Usage

Assuming you have FANS, python 3.13, venv, and pip installed on a linux system, the recommended way to use this tutorial is by creating a virtual environment in this directory with the following command:

python -m venv .venv

Then activate this environment like so:

source .venv/bin/activate

You can ensure the the environment was succesfully activated with which python and ultimately deactivate the environment with deactivate when you're finished.

You may need to install/upgrade pip now with your virtual environment activated. Run the following command:

python -m pip install --upgrade pip

Once pip is up to date, run the following command to install the tutorial's dependencies:

python -m pip install -r requirements.txt

Now you are ready to launch the notebook and begin the tutorial. Run the following command and access the marimo notebook at the port provided:

marimo run tutorial.py

Alternative Usage

1. Conda

Warning

This method is a work-in-progress!

2. Pixi

Warning

This method is a work-in-progress!

You can use pixi to install everything you need as defined by the pyproject.toml file. It should bundle python, FANS, AiiDA, aiida-fans, and marimo all into a virtual environment located in a .pixi directory. You can proceed to directly begin the tutorial with:

marimo run tutorial.py

Activating the environment may look something like this:

pixi shell --manifest-path ~/FANS/tutorial/pyproject.toml