[WIP] Builders for solvent and electrolyte classical molecular dynamics runs #3920
Workflow file for this run
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| name: testing | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| branches: [main] | |
| jobs: | |
| check-enums: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| ref: ${{ github.event.pull_request.head.ref }} | |
| repository: ${{github.event.pull_request.head.repo.full_name}} | |
| fetch-depth: 0 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.10" | |
| cache: pip | |
| - name: Install dependencies | |
| run: | | |
| pip install --upgrade pip pip-tools black ruamel.yaml | |
| pip install --user --no-deps -e ./emmet-core | |
| - name: Generate enums and check output | |
| id: enums | |
| shell: bash -l {0} | |
| run: | | |
| set -e | |
| python emmet-core/dev_scripts/generate_enums.py | |
| black emmet-core/emmet/core/*/calc_types/enums.py | |
| echo "count=$(git diff --exit-code --quiet HEAD emmet-core/emmet/core/*/calc_types/enums.py || echo "1")" >> $GITHUB_OUTPUT | |
| echo "files=$(git ls-files --exclude-standard --others emmet-core/emmet/core/*/calc_types/enums.py | wc -l | xargs)" >> $GITHUB_OUTPUT | |
| - name: Commit & push enums changes | |
| shell: bash -l {0} | |
| run: | | |
| set -e | |
| if [[ "${{ steps.enums.outputs.count }}" != "" || "${{ steps.enums.outputs.files }}" != "0" ]]; then | |
| git config user.name github-actions | |
| git config user.email [email protected] | |
| git add emmet-core/emmet/core/*/calc_types/enums.py | |
| git commit -m "[automated commit] update calc type enums" | |
| git push | |
| else | |
| echo "No changes detected in enum files." | |
| fi | |
| test: | |
| # to-do: add check-enums req after finding solution for pushing to external forks | |
| #needs: check-enums | |
| strategy: | |
| matrix: | |
| os: ["ubuntu-latest"] # TODO openbabel for windows and mac | |
| package: ["emmet-core", "emmet-builders", "emmet-api"] | |
| python-version: ["3.10", "3.11"] | |
| name: ${{ matrix.package }} (${{ matrix.os }}/py${{ matrix.python-version }}) | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| ref: ${{ github.event.pull_request.head.ref }} | |
| repository: ${{github.event.pull_request.head.repo.full_name}} | |
| fetch-depth: 0 | |
| - name: Set up Miniconda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| channels: anaconda, conda-forge | |
| - name: Install all conda requirements | |
| shell: bash -l {0} | |
| run: conda install openbabel openff-toolkit>=0.14.0 openff-interchange>=0.3.22 sqlite -y | |
| - name: Install Python dependencies | |
| shell: bash -l {0} | |
| run: | | |
| python${{ matrix.python-version }} -m pip install --upgrade pip pip-tools | |
| python${{ matrix.python-version }} -m pip install --user `grep numpy ${{ matrix.package }}/requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt` | |
| python${{ matrix.python-version }} -m pip install --user -r ${{ matrix.package }}/requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt | |
| env: | |
| CC: gcc-10 | |
| CXX: g++-10 | |
| - name: Install editable emmet-core if needed | |
| shell: bash -l {0} | |
| if: matrix.package != 'emmet-core' | |
| run: python${{ matrix.python-version }} -m pip install --user --no-deps ./emmet-core | |
| - name: Install ${{ matrix.package }} | |
| shell: bash -l {0} | |
| run: python${{ matrix.python-version }} -m pip install --user --no-deps -e ./${{ matrix.package }} | |
| - name: Lint with mypy | |
| shell: bash -l {0} | |
| run: python${{ matrix.python-version }} -m mypy --namespace-package ${{ matrix.package }}/emmet | |
| - name: Test with pytest | |
| if: always() # run tests even if linting failed | |
| shell: bash -l {0} | |
| run: python${{ matrix.python-version }} -m pytest --cov=emmet --cov-report=xml ${{ matrix.package }}/tests | |
| - uses: codecov/[email protected] | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./coverage.xml |