pytest-CI #248
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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 | |
| steps: | |
| - uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| micromamba-version: '1.5.0-0' | |
| environment-name: 'test-env' | |
| generate-run-shell: true | |
| # constraints on env: | |
| # - spglib / cp2k linking error for spglib > 2.0.* | |
| # - openmm-torch 1.0 requires cuda | |
| # - openmm-torch >1.0 requires python 3.9 | |
| create-args: >- | |
| python=3.10 | |
| openmm-torch=1.*=*cpu* | |
| openmm-plumed | |
| py-plumed | |
| cp2k=2024.1=*openmpi* | |
| spglib=2.0.* | |
| pip | |
| -c conda-forge | |
| init-shell: bash | |
| cache-environment: true | |
| post-cleanup: 'all' | |
| - name: install pip dependencies and execute pytest | |
| run: | | |
| pip install typeguard==2.13.3 | |
| pip install cython==0.29.36 matscipy prettytable | |
| pip install git+https://github.com/molmod/molmod | |
| pip install git+https://github.com/molmod/yaff | |
| pip install e3nn==0.4.4 | |
| pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables | |
| pip install git+https://github.com/acesuit/MACE.git@55f7411 | |
| pip install git+https://github.com/mir-group/nequip.git@develop --no-deps | |
| pip install git+https://github.com/mir-group/allegro --no-deps | |
| pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic | |
| pip install pyscf | |
| pip install 'psiflow[dev,parsl] @ git+https://github.com/molmod/psiflow.git' | |
| cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow | |
| cd psiflow | |
| which cp2k.psmp | |
| export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }} | |
| export CP2K_DATA_DIR=$(dirname $(which python))/../share/cp2k/data | |
| pytest --skip-gpu --psiflow-config=.github/threadpool.yaml | |
| shell: micromamba-shell {0} | |
| test-py311: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| micromamba-version: '1.5.0-0' | |
| environment-name: 'test-env' | |
| generate-run-shell: true | |
| # constraints on env: | |
| # - spglib / cp2k linking error for spglib > 2.0.* | |
| # - openmm-torch 1.0 requires cuda | |
| # - openmm-torch >1.0 requires python 3.9 | |
| create-args: >- | |
| python=3.11 | |
| openmm-torch=1.*=*cpu* | |
| openmm-plumed | |
| py-plumed | |
| cp2k=2024.1=*openmpi* | |
| spglib=2.0.* | |
| pip | |
| -c conda-forge | |
| init-shell: bash | |
| cache-environment: true | |
| post-cleanup: 'all' | |
| - name: install pip dependencies and execute pytest | |
| run: | | |
| pip install typeguard==2.13.3 | |
| pip install cython==0.29.36 matscipy prettytable | |
| pip install git+https://github.com/molmod/molmod | |
| pip install git+https://github.com/molmod/yaff | |
| pip install e3nn==0.4.4 | |
| pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables | |
| pip install git+https://github.com/acesuit/MACE.git@55f7411 | |
| pip install git+https://github.com/mir-group/nequip.git@develop --no-deps | |
| pip install git+https://github.com/mir-group/allegro --no-deps | |
| pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic | |
| pip install pyscf | |
| pip install 'psiflow[dev,parsl] @ git+https://github.com/molmod/psiflow.git' | |
| cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow | |
| cd psiflow | |
| which cp2k.psmp | |
| export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }} | |
| export CP2K_DATA_DIR=$(dirname $(which python))/../share/cp2k/data | |
| pytest --skip-gpu --psiflow-config=.github/threadpool.yaml | |
| shell: micromamba-shell {0} |