IEEE Quantum Week 2022: Covalent Workshop

This repository contains all the of the needed material to complete the covalent workshop hosted at IEEE Quantum Week 2022, Broomfield Colarado.

You will find:

1. The slides from the talk part of the workshop (slides.pdf)

2. Jupyter notebooks needed for the hands-on workshop (workshop/machine_learning/similarity_learning.ipynb)

3. code_examples contains several simple examples different features/aspects of Covalent

Install instructions

To run the jupyter notebooks used in the hands-on workhsops, you will need a new conda environment with all of the dependices.

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

Next, if you don't already have conda, navigate to https://conda.io/projects/conda/en/latest/user-guide/install/download.html and install the correct version for your OS for either Miniconda or Anaconda.

In a terminal window, navigate to root directory of this repo (~tutorials_covalent_ieee_2022) and issue

> conda env create -f environment.yml

This will install the ieee_covalent environment. Let's activate it

> conda activate ieee_covalent

If you are confident with making this environment visible to your existing Jupyter Notebook viewer, you are done! If not, please continue with

> python -m ipykernel install --user --name=ieee_covalent

then issue

> jupyter notebook &

which will open a browser window in the Jupyter explorer. Navigate to the *.ipynb file you are interested in looking at within this repo and click it.

From the top drop-down menu, select kernel > change kernel > ieee_covalent. You are now good to go!

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