libcint #56
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| name: Test for build scripts | |
| on: | |
| push: # ci work when pushing master branch | |
| branches: | |
| - master | |
| paths: | |
| - "scripts/install_deepchem_conda.ps1" | |
| - "scripts/install_deepchem_conda.sh" | |
| - "requirements/**" | |
| pull_request: # ci work when creating a PR to master branch | |
| branches: | |
| - master | |
| paths: | |
| - "scripts/install_deepchem_conda.ps1" | |
| - "scripts/install_deepchem_conda.sh" | |
| - "requirements/**" | |
| jobs: | |
| bash-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| # macos-latest is for apple silicon | |
| os: [ubuntu-latest, macos-latest] | |
| python-version: ['3.9', '3.11'] | |
| steps: | |
| - name: Maximize build space | |
| if: runner.os == 'ubuntu-latest' | |
| run: | | |
| sudo rm -rf /usr/share/dotnet | |
| sudo rm -rf /opt/ghc | |
| sudo rm -rf "/usr/local/share/boost" | |
| sudo rm -rf "$AGENT_TOOLSDIRECTORY" | |
| sudo rm -rf /usr/local/lib/android | |
| - uses: actions/checkout@v4 | |
| - name: Cache pip modules for Linux | |
| if: runner.os == 'Linux' | |
| uses: actions/cache@v4 | |
| with: | |
| path: ~/.cache/pip | |
| key: ${{ runner.os }}-pip-${{ hashFiles('requirements/**') }} | |
| restore-keys: | | |
| ${{ runner.os }}-pip- | |
| - name: Cache pip modules for MacOS | |
| if: runner.os == 'macOS' | |
| uses: actions/cache@v4 | |
| with: | |
| path: ~/Library/Caches/pip | |
| key: ${{ matrix.os }}-pip-${{ hashFiles('requirements/**') }} | |
| restore-keys: | | |
| ${{ runner.os }}-pip- | |
| - name: Install miniconda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| miniconda-version: "latest" | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install libomp with Homebrew | |
| if: ${{ runner.os == 'macOS' && runner.arch == 'ARM64' }} | |
| run: | | |
| brew install libomp | |
| - name: Install dependencies (failure check) | |
| continue-on-error: true | |
| shell: bash -l {0} | |
| run: | | |
| source scripts/install_deepchem_conda.sh | |
| - name: Install all dependencies | |
| shell: bash -l {0} | |
| run: | | |
| source scripts/install_deepchem_conda.sh ${{ matrix.python-version }} cpu | |
| - name: Import Checks | |
| shell: bash -l {0} | |
| run: | | |
| conda activate deepchem | |
| python -V | |
| python -c 'import deepchem; print("DeepChem version %s" % deepchem.__version__)' | |
| python -c 'import rdkit; print("RDKIT version %s" % rdkit.__version__)' | |
| python -c 'import torch; print("Torch version %s" % torch.__version__)' | |
| python -c 'import tensorflow; print("Tensorflow version %s" % tensorflow.__version__)' | |
| python -c 'import jax; print ("Jax version %s" % jax.__version__)' | |
| powershell-build: | |
| runs-on: windows-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ['3.9', '3.11'] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Cache pip packages for Windows | |
| uses: actions/cache@v4 | |
| with: | |
| path: ~\AppData\Local\pip\Cache | |
| key: ${{ matrix.os }}-pip-${{ hashFiles('env.*.yml') }} | |
| - name: Install miniconda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| miniconda-version: "latest" | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies (failure check) | |
| continue-on-error: true | |
| shell: pwsh | |
| run: | | |
| . .\scripts\install_deepchem_conda.ps1 | |
| - name: Install dependencies | |
| shell: pwsh | |
| run: | | |
| . .\scripts\install_deepchem_conda.ps1 ${{ matrix.python-version }} cpu | |
| - name: Import Checks | |
| shell: pwsh | |
| run: | | |
| conda activate deepchem | |
| python -V | |
| python -c "import deepchem; print('DeepChem version %s' % deepchem.__version__)" | |
| python -c "import rdkit; print('RDKIT version %s' % rdkit.__version__)" | |
| python -c "import torch; print('Torch version %s' % torch.__version__)" |