build.yml

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:
        os: [ubuntu-latest, macos-latest]
        python-version: ['3.9']
    steps:
    - uses: actions/checkout@v3
    - name: Cache pip modules for Linux
      if: runner.os == 'Linux'
      uses: actions/cache@v3
      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@v3
      with:
        path: ~/Library/Caches/pip
        key: ${{ matrix.os }}-pip-${{ hashFiles('requirements/**') }}
        restore-keys: |
          ${{ runner.os }}-pip-
    - name: Install miniconda
      uses: conda-incubator/setup-miniconda@v2
      with:
        miniconda-version: "latest"
        auto-update-conda: true
        python-version: ${{ matrix.python-version }}
    - 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']
    steps:
    - uses: actions/checkout@v3
    - name: Cache pip packages for Windows
      uses: actions/cache@v3
      with:
        path: ~\AppData\Local\pip\Cache
        key: ${{ matrix.os }}-pip-${{ hashFiles('env.*.yml') }}
    - name: Install miniconda
      uses: conda-incubator/setup-miniconda@v2
      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__)"
        python -c "import tensorflow; print('Tensorflow version %s' % tensorflow.__version__)"