Merge pull request #73 from issp-center-dev/more_ml_potentials #437
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| # This workflow will install Python dependencies, run tests and lint with a variety of Python versions | |
| # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions | |
| name: Test for abICS | |
| on: [push] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-20.04 | |
| strategy: | |
| matrix: | |
| python-version: ['3.7', '3.8', '3.9', '3.10', '3.11'] | |
| testname: [Unit, Sampling, ActiveLearnAenet, ActiveLearnNequip, ActiveLearnMLIP-3] | |
| exclude: | |
| - python-version: 3.7 | |
| testname: ActiveLearnNequip | |
| fail-fast: false | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| python -m pip install setuptools wheel | |
| sudo apt update | |
| sudo apt install -y libopenmpi-dev openmpi-bin parallel | |
| sudo apt install -y python3-mpi4py | |
| python -m pip install Cython | |
| - name: Install abICS | |
| run: python -m pip install . | |
| - name: Test ${{ matrix.testname }} | |
| run: | | |
| case "${{ matrix.testname }}" in | |
| Unit ) python -m unittest ;; | |
| Sampling ) cd tests/integration/mock | |
| sh ./run.sh | |
| cd ../potts | |
| sh ./run.sh | |
| cd ../potts_pamc | |
| sh ./run.sh | |
| ;; | |
| ActiveLearnAenet ) cd tests/integration/active_learn_aenet | |
| sh ./install_aenet.sh | |
| sh ./run.sh ;; | |
| ActiveLearnNequip ) cd tests/integration/active_learn_nequip | |
| sh ./install_nequip.sh | |
| sh ./run.sh ;; | |
| ActiveLearnMLIP-3 ) cd tests/integration/active_learn_mlip3 | |
| sh ./install_mlip3.sh | |
| sh ./run.sh ;; | |
| * ) echo "Unknown testname";; | |
| esac |