Fix calculate check2 #20
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| --- | |
| name: pytest | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| env: | |
| FORCE_COLOR: 1 | |
| jobs: | |
| test: | |
| name: GAP (${{ matrix.python-version }}, ${{ matrix.os }}) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| os: ["ubuntu-22.04"] | |
| python-version: ["3.9"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| # the create command looks like this: | |
| # `micromamba create -n test-env python=3.9 -f environment.yml` | |
| environment-file: environment.yml | |
| environment-name: gha-test-env | |
| cache-environment: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Basic install | |
| run: ./install_gap.sh | |
| - name: Test basic install | |
| run: pytest --cov=mlptrain -k "not test_openmm" | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| flags: python-${{ matrix.python-version }} | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| slug: duartegroup/mlp-train | |
| test-ace: | |
| name: ACE (${{ matrix.python-version }}, ${{ matrix.os }}) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| os: ["ubuntu-22.04"] | |
| python-version: ["3.9"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: julia-actions/setup-julia@v2 | |
| with: | |
| version: '1.6' | |
| - uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: environment_ace.yml | |
| environment-name: gha-test-env | |
| cache-environment: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: ACE install | |
| run: ./install_ace.sh | |
| - name: Test ACE | |
| run: pytest --cov=mlptrain -k "not test_openmm" | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| flags: python-${{ matrix.python-version }}-ace | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| slug: duartegroup/mlp-train | |
| test-mace: | |
| name: MACE (${{ matrix.python-version }}, ${{ matrix.os }}) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| os: ["ubuntu-22.04"] | |
| python-version: ["3.9"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: environment_mace.yml | |
| environment-name: gha-test-env | |
| cache-environment: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: MACE install | |
| run: ./install_mace.sh | |
| - name: Test MACE install | |
| run: pytest --cov=mlptrain | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| flags: python-${{ matrix.python-version }}-mace | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| slug: duartegroup/mlp-train |