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Add function for computing the nuclear repulsion energy (#127) #150

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

Add function for computing the nuclear repulsion energy (#127) #150

Workflow file for this run

name: unit tests
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: Run unit tests
env:
JAX_IPU_USE_MODEL: 1
JAX_IPU_MODEL_NUM_TILES: 46
JAX_PLATFORMS: cpu,ipu
run: |
pytest .