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Adds cp2k script

Adds cp2k script #65

Workflow file for this run

# Lint tests run on PR
# but should not run after push to main because reporting
# these after push is meaningless to the building of the package
name: Lint
on:
pull_request:
branches: [main]
schedule:
- cron: '0 8 * * 1' # run every Monday at 8am UTC
jobs:
lint:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: "3.10"
- run: pip install tox
- name: Test Lint
run: tox -e lint