Use qc-grids
as temporary solution
#117
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name: Execute notebook | |
on: | |
push: | |
branches: | |
- main | |
tags-ignore: | |
- '**' | |
pull_request: | |
jobs: | |
build: | |
runs-on: ubuntu-latest | |
steps: | |
- uses: actions/checkout@v3 | |
- name: Setup python for notebook testing 3.9 | |
# gbasis requires python 3.9 | |
uses: actions/setup-python@v4 | |
with: | |
python-version: 3.9 | |
- name: Install dependencies for executing notebook | |
run: | | |
pip install --upgrade pip | |
pip install pytest pytest-md pytest-emoji | |
# Install jupyter | |
pip install jupyterlab nbclient matplotlib | |
# Install iodata | |
pip install qc-iodata | |
# Install gbasis | |
git clone https://github.com/theochem/gbasis.git | |
cd gbasis | |
pip install . | |
# python -m pip install git+https://github.com/theochem/gbasis.git | |
- name: Install development version | |
run: | | |
pip install -e . | |
- id: jupyter | |
name: Jupyter Notebook Execution | |
run: jupyter execute ./examples/*.ipynb | |
shell: bash |