diff --git a/.github/workflows/run_pytest.yaml b/.github/workflows/run_pytest.yaml index 775278c..d83b27e 100644 --- a/.github/workflows/run_pytest.yaml +++ b/.github/workflows/run_pytest.yaml @@ -28,16 +28,24 @@ jobs: init-shell: bash cache-environment: true post-cleanup: 'all' - - name: install pip dependencies and execute pytest + - name: Install dependencies and download containers + shell: micromamba-shell {0} run: | + which pip pip install pyfftw colorcet wandb pandas plotly plumed 'numpy<2.0.0' pip install --no-cache-dir git+https://github.com/i-pi/i-pi.git@v3.0.0-beta4 + pip install torch==2.5.1 pip install git+https://github.com/acesuit/MACE.git@v0.3.5 - 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 + - name: Checkout specific commit + uses: actions/checkout@v4 + - name: Install Psiflow and run tests shell: micromamba-shell {0} + env: + WANDB_API_KEY: secrets.WANDB_API_KEY + WANDB_MODE: offline # disables WandB server calls + run: | + pip install .[dev] + pip list + pytest --skip-gpu --psiflow-config=.github/threadpool.yaml