Fixed missing libs #226
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| # This workflow will install Python dependencies, run tests and lint with a single version of Python | |
| # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions | |
| name: check_acpype | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| branches: | |
| - master | |
| paths: | |
| - "acpype/**" | |
| - "tests/**" | |
| jobs: | |
| check-test: | |
| runs-on: ubuntu-22.04 | |
| strategy: | |
| matrix: | |
| python-version: ["3.7", "3.8", "3.9", "3.10"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| # - name: Python Poetry Action | |
| # uses: abatilo/[email protected] | |
| - name: Cache pip | |
| uses: actions/cache@v3 | |
| with: | |
| # This path is specific to Ubuntu | |
| path: ~/.cache/pip | |
| # Look to see if there is a cache hit for the corresponding requirements file | |
| key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }} | |
| restore-keys: | | |
| ${{ runner.os }}-pip- | |
| ${{ runner.os }}- | |
| - name: Set Env | |
| run: | | |
| echo "PYTEST_ADDOPTS=--random-order" >> $GITHUB_ENV | |
| echo "DEBIAN_FRONTEND=noninteractive" >> $GITHUB_ENV | |
| echo "AMBERHOME=$PWD/acpype/amber_linux" >> $GITHUB_ENV | |
| echo "$PWD/acpype/amber_linux/bin" >> $GITHUB_PATH | |
| - name: Install dependencies | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y --no-install-recommends tzdata libarpack++2-dev | |
| - name: Install OpenBabel | |
| run: | | |
| sudo apt-get install --no-install-recommends -y openbabel | |
| - name: Poetry install dependencies | |
| run: | | |
| pip3 install poetry | |
| # poetry add openbabel-wheel | |
| poetry run pip3 install openbabel-wheel | |
| poetry install | |
| which obabel | |
| ldd $(which obabel) | |
| obabel -:"cccc" -o pdb | |
| which antechamber | |
| ldd /home/runner/work/acpype/acpype/acpype/amber_linux/bin/wrapped_progs/antechamber | |
| antechamber -h | |
| - name: Lint with flake8 | |
| run: poetry run flake8 -v --count | |
| - name: Check format with black | |
| run: poetry run black --diff --check . | |
| - name: Run isort | |
| run: poetry run isort . --check-only --profile black | |
| - name: Test with PyTest | |
| run: | | |
| poetry run pytest --color=yes --cov=acpype --cov=tests --cov-report=xml | |
| - name: Upload coverage to Codecov | |
| if: matrix.python-version == 3.7 | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| fail_ci_if_error: false | |
| release: | |
| needs: check-test | |
| runs-on: ubuntu-20.04 | |
| steps: | |
| - name: Get current date | |
| id: date | |
| run: echo "::set-output name=date::$(date +'%Y.%-m.%-d')" | |
| - name: Create tag | |
| # will only create a new release if the commit message is 'new_release' to master branch | |
| if: github.ref == 'refs/heads/master' && contains(github.event.head_commit.message, 'new_tag') | |
| uses: actions/github-script@v6 | |
| with: | |
| # github-token: ${{ github.token }} # optional | |
| script: | | |
| github.git.createRef({ | |
| owner: context.repo.owner, | |
| repo: context.repo.repo, | |
| ref: "refs/tags/${{ steps.date.outputs.date }}", | |
| sha: context.sha | |
| }) | |
| - name: Create Release | |
| # will only create a new release if the commit message is 'new_release' to master branch | |
| if: github.ref == 'refs/heads/master' && contains(github.event.head_commit.message, 'new_release') | |
| id: create_release | |
| uses: actions/create-release@v1 | |
| env: | |
| # This token is provided by Actions, you do not need to create your own token | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| with: | |
| tag_name: ${{ steps.date.outputs.date }} | |
| release_name: Release ${{ steps.date.outputs.date }} | |
| draft: false | |
| prerelease: false |