diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 45306bdf..fad77f4b 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -1,6 +1,6 @@ name: AlphaPulldown-github-CI -on: [pull_request, push] +on: [pull_request,push] jobs: build: @@ -11,7 +11,7 @@ jobs: steps: - uses: actions/checkout@v4 with: - submodules: recursive + submodules: recursive - name: Debug List Directory run: ls -la -R - name: Set up Python ${{ matrix.python-version }} @@ -35,33 +35,30 @@ jobs: conda develop alphapulldown conda develop alphapulldown/ColabFold conda develop alphafold + #conda info + #conda list + #python -c "import sys; print(sys.path)" + #echo "Python path: $PYTHONPATH" python -c "import alphafold; import os; print('Alphafold module is located at:', alphafold.__file__); alphafold_dir = os.path.dirname(alphafold.__file__); print('Contents of the Alphafold directory:', os.listdir(alphafold_dir))" - name: Install Dependencies run: | eval "$(conda shell.bash hook)" conda activate AlphaPulldown conda install -c omnia -c bioconda -c conda-forge openmm==8.0 pdbfixer==1.9 kalign2 cctbx-base importlib_metadata + #conda install -c bioconda hmmer hhsuite #this causes conda conflicts pip install jax==0.3.25 jaxlib==0.3.25+cuda11.cudnn805 -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html pip install "absl-py>=0.13.0" dm-haiku "dm-tree>=0.1.6" "h5py>=3.1.0" "ml-collections>=0.1.0" "pandas>=1.3.4" tensorflow "importlib-resources==5.8.0" "nbformat==5.4.0" "py3Dmol==2.0.1" ipython appdirs jupyterlab ipywidgets pytest - name: Run Tests run: | eval "$(conda shell.bash hook)" conda activate AlphaPulldown - pytest -s test/test_custom_db.py - pytest -s test/test_remove_clashes_low_plddt.py - #TODO: mock AF dbs and add other tests - publish: - runs-on: ubuntu-latest - if: github.event_name == 'release' && github.event.action == 'published' - steps: - - name: Checkout - uses: actions/checkout@v3 - with: - fetch-depth: 0 - - run: python3 -m pip install --upgrade build && python3 -m build - - name: Publish package - uses: pypa/gh-action-pypi-publish@release/v1 + pytest test/ + - name: Build and Push to Docker Hub + uses: mr-smithers-excellent/docker-build-push@v5 with: - user: ${{ secrets.PYPI_LOGIN_DIMA }} - password: ${{ secrets.PYPI_PASSWORD_DIMA }} - repository_url: https://test.pypi.org/legacy/ \ No newline at end of file + image: dmolodenskiy/AlphaPulldown + registry: docker.io + dockerfile: docker/Dockerfile + username: ${{ secrets.DOCKER_USERNAME }} + password: ${{ secrets.DOCKER_PASSWORD }} + tags: latest