pytest-CI #283
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name: CI | ||
run-name: pytest-CI | ||
on: | ||
push: | ||
branches: [ main ] | ||
pull_request: | ||
branches: [ main ] | ||
jobs: | ||
test-py310: | ||
runs-on: ubuntu-latest | ||
container: | ||
options: --privileged | ||
steps: | ||
- name: Configure user namespaces | ||
run: | | ||
sudo sysctl -w kernel.unprivileged_userns_clone=1 | ||
sudo mkdir -p /etc/subuid /etc/subgid | ||
sudo touch /etc/subuid /etc/subgid | ||
sudo usermod --add-subuids 10000-75535 runner | ||
sudo usermod --add-subgids 10000-75535 runner | ||
- uses: eWaterCycle/setup-apptainer@v2 | ||
with: | ||
apptainer-version: 1.3.0 | ||
- uses: mamba-org/setup-micromamba@v1 | ||
with: | ||
micromamba-version: '2.0.5-0' | ||
environment-name: 'test-env' | ||
generate-run-shell: true | ||
create-args: >- | ||
python=3.10 | ||
ndcctools==7.11.1 | ||
py-plumed | ||
simple-dftd3 | ||
dftd3-python | ||
pip | ||
-c conda-forge | ||
init-shell: bash | ||
cache-environment: true | ||
post-cleanup: 'all' | ||
- name: install pip dependencies and execute pytest | ||
run: | | ||
pip install pyfftw colorcet wandb pandas plotly plumed 'numpy<2.0.0' | ||
pip install --no-cache-dir git+https://github.com/i-pi/[email protected] | ||
pip install git+https://github.com/acesuit/[email protected] | ||
pip install 'psiflow[dev] @ git+https://github.com/molmod/psiflow.git' | ||
cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow | ||
cd psiflow | ||
export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }} | ||
apptainer exec oras://ghcr.io/molmod/cp2k:2024.1 ls | ||
apptainer exec oras://ghcr.io/molmod/gpaw:24.1 ls | ||
pytest --skip-gpu --psiflow-config=.github/threadpool.yaml tests/test_reference.py | ||
shell: micromamba-shell {0} |