Q-SITE 2022: Covalent QML Tutorial

This repository contains all the material needed to complete the covalent tutorial and challenge exercises presented at Q-SITE 2022 (University of Toronto).

Here, you'll find:

1. The slides from the talk (slides.pdf).

2. Jupyter notebooks containing the tutorial (tutorial/covalent_qsvm_tutorial.ipynb) and challenge (exercise/covalent_qsvm_challenge.ipynb) scripts.

Install instructions

To run the jupyter notebooks, you will need a Python (conda) environment with the requisite dependencies.

• First, clone or download this repository to your local machine.

• If you don't already have conda, navigate to the conda download page and install a version of either Miniconda or Anaconda compatible with your OS. This is strongly recommended over using the 'system' Python.

• To create a fresh conda environment, navigate to root directory of this repo (tutorials_covalent_qsite_2022) and run

    conda env create -f environment.yml
  

  This will create an environment called qsite_covalent.

• To use this environment, activate it with the following command:

    conda activate qsite_covalent
  

• You can make the environment visible to your Jupyter Notebook viewer by running

    python -m ipykernel install --user --name=qsite_covalent
  

  Jupyter notebooks can be opened with

    jupyter notebook <insert-notebook-filename-or-directory>
  

  With the notebook open in a browser window, select the kernel (i.e. Python environment) from the 'Kernel' drop-down menu:

  Kernel > change kernel > select qsite_covalent

Alternatively, you can skip the ipykernel install command by opening notebooks with the qsite_covalent environment already activated. You'll have to do this every time, so the above method is perhaps more convenient.

Start Covalent

After successfully creating the conda environment, the Covalent server can be started as follows

    covalent start --ignore-migrations

Covalent can optionally be started in debug mode for more verbose logging as follows

    covalent start -d --ignore-migrations

That's it, you are good to go!