torch_setup.yml

name: Test for DeepChem Torch
on:
  push: # ci work when pushing master branch
    branches:
      - master
  pull_request: # ci work when creating a PR to master branch
    branches:
      - master
jobs:
  torch-build:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        python-version: ['3.8', '3.10', '3.11']
        include:
          - os: windows-latest
            python-version: 3.9
    steps:
    - uses: actions/checkout@v4
    - name: Cache pip modules for Linux
      uses: actions/cache@v4
      with:
        path: ~/.cache/pip
        key: ${{ runner.os }}-pip-${{ hashFiles('requirements/torch/**') }}
        restore-keys: |
          ${{ runner.os }}-pip-
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}
    - name: Build DeepChem
      run: |
        python -m pip install --upgrade pip
        pip install -e '.[torch]'
    - name: Import checking
      run: python -c "import deepchem; import torch;"

  torch-tests:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        python-version: ['3.8', '3.10', '3.11']
        include:
          - os: windows-latest
            python-version: '3.9'
    env:
      OS: ${{ matrix.os }}
      PYTHON_VERSION: ${{ matrix.python-version }}
    steps:
    - name: Maximize build space
      if: matrix.os == 'ubuntu-latest'
      run: |
        sudo rm -rf /usr/share/dotnet
        sudo rm -rf /opt/ghc
        sudo rm -rf "/usr/local/share/boost"
        sudo rm -rf "$AGENT_TOOLSDIRECTORY"
        sudo rm -rf /usr/local/lib/android
    - uses: actions/checkout@v4
      with:
        fetch-depth: 0
    # https://github.com/galaxyproject/tools-iuc/blob/master/.github/workflows/pr.yaml
    # The range of commits to check for changes is:
    # - for events on the master branch we compare against the sha before the event
    #   (note that this does not work for feature branch events since we want all
    #   commits on the feature branch and not just the commits of the last event)
    # - for pull requests we compare against the 1st ancestor, given the current
    #   HEAD is the merge between the PR branch and the base branch
    - name: Set commit range (push to the master branch, e.g. merge)
      if: github.ref == 'refs/heads/master' && github.event_name == 'push'
      run: echo "COMMIT_RANGE=${{ github.event.before }}.." >> $GITHUB_ENV
    - name: Set commit range (pull request)
      if: github.event_name == 'pull_request'
      run: |
        git fetch origin master
        echo "COMMIT_RANGE=origin/master..." >> $GITHUB_ENV
    - name: Cache pip packages for Linux
      if: runner.os == 'Linux'
      uses: actions/cache@v4
      with:
        path: ~/.cache/pip
        key: ${{ runner.os }}-pip-${{ hashFiles('requirements/torch/**') }}
        restore-keys: |
          ${{ runner.os }}-pip-
    - name: Cache pip packages for MacOS
      if: runner.os == 'macOS'
      uses: actions/cache@v4
      with:
        path: ~/Library/Caches/pip
        key: ${{ matrix.os }}-pip-${{ hashFiles('requirements/torch/**') }}
        restore-keys: |
          ${{ runner.os }}-pip-
    - name: Cache pip packages for Windows
      if: runner.os == 'Windows'
      uses: actions/cache@v4
      with:
        path: ~\AppData\Local\pip\Cache
        key: ${{ matrix.os }}-pip-${{ hashFiles('requirements/torch/**') }}
        restore-keys: |
          ${{ runner.os }}-pip-
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}
    - name: Create env.yml for python 3.9+
      shell: bash
      if: ${{ matrix.python-version != '3.8' }}
      run: |
        python -m pip install --upgrade pip;
        pip install conda-merge;
        conda-merge requirements/env_common.yml requirements/torch/env_torch.cpu.yml requirements/env_test.yml > env.yml
    - name: Create env.yml for python 3.8
      shell: bash
      # A special case of environment creation for python 3.8 which includes an older version of matminer 
      if: ${{ matrix.python-version == '3.8' }}
      run: |
        python -m pip install --upgrade pip;
        pip install conda-merge;
        conda-merge requirements/env_common_3_8.yml requirements/torch/env_torch.cpu.yml requirements/env_test.yml > env.yml
    - name: Install all dependencies
      uses: conda-incubator/setup-miniconda@v3
      with:
        miniconda-version: "latest"
        auto-update-conda: true
        activate-environment: deepchem
        channels: conda-forge,defaults
        python-version: ${{ matrix.python-version }}
        environment-file: env.yml
    - name: Install DeepChem
      id: install
      shell: bash -l {0}
      run: pip install -e .
    - name: PyTest
      if: ${{ (success() || failure()) && (steps.install.outcome == 'failure' || steps.install.outcome == 'success') }}
      shell: bash -l {0}
      run: pytest -v -m 'torch' deepchem