Add function for computing the nuclear repulsion energy (#127) #261

	name: pytest notebooks
	on:
	pull_request:
	push:
	branches: [main]

	jobs:
	pytest-container:
	runs-on: ubuntu-latest
	container:
	image: graphcore/pytorch:3.2.0-ubuntu-20.04

	steps:
	- uses: actions/checkout@v3

	- name : Install package dependencies
	run: \|
	apt update -y
	apt install git -y

	- name: Install requirements
	run: \|
	pip install -U pip
	pip install -e ".[test,ipu]"

	- name: Log installed environment
	run: \|
	python3 -m pip freeze

	- name: Test nanoDFT demo notebook
	env:
	JAX_IPU_USE_MODEL: 1
	JAX_IPU_MODEL_NUM_TILES: 46
	run: \|
	pytest --nbmake --nbmake-timeout=3000 notebooks/nanoDFT-demo.ipynb

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