build.yml

name: CI

on: [push, pull_request]

jobs:
  build-Linux:

    runs-on: ubuntu-22.04

    strategy:
      matrix:
        python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]

    steps:
    - uses: actions/checkout@v4

    - name: Set up Python
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}

    - name: Install system dependencies
      run: |
        sudo apt-get update
        sudo apt-get --no-install-recommends install \
            catch2 \
            libfreetype6-dev \
            libglew-dev \
            libglm-dev \
            libmsgpack-dev \
            libnetcdf-dev \
            libpng-dev \
            libxml2-dev

    - name: Install collada2gltf
      run: |
        wget -nv https://anaconda.org/schrodinger/collada2gltf/2.1.4/download/linux-64/collada2gltf-2.1.4-h6bb024c_0.tar.bz2
        sudo tar xf collada2gltf-*.tar.bz2 -C / bin/collada2gltf

    - name: Get additional sources
      run: |
        git clone --depth 1 https://github.com/rcsb/mmtf-cpp.git
        cp -R mmtf-cpp/include/* include/

    - name: Build
      run: |
        pip install --upgrade pip
        pip install -v --config-settings testing=True '.[dev]'
      env:
        DEBUG: 1

    - name: Test
      run: |
        pymol -ckqy testing/testing.py --run all


  build-Windows:

    runs-on: windows-latest

    strategy:
      matrix:
        python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]

    env:
      CONDA_ENV_NAME: "testing_env"

    steps:
    - uses: actions/checkout@v4

    - name: Install Miniforge
      run: |
        choco install miniforge3

    - name: Add conda to PATH
      run: |
        echo "$env:CONDA" | Out-File -Append -FilePath $env:GITHUB_PATH
        echo "$env:CONDA\Scripts" | Out-File -Append -FilePath $env:GITHUB_PATH

    - name: Set up Miniforge
      run: |
        conda init powershell
        conda create --name $env:CONDA_ENV_NAME -c conda-forge -c schrodinger `
            python=${{ matrix.python-version }} `
            pip `
            catch2=2.13.3 `
            cxx-compiler `
            collada2gltf `
            freetype `
            glew `
            glm `
            libpng `
            libxml2 `
            libnetcdf `
            libffi

    - name: Get additional sources
      run: |
        conda deactivate
        conda activate $env:CONDA_ENV_NAME

        git clone --depth 1 https://github.com/rcsb/mmtf-cpp.git
        Copy-Item -Recurse -Path mmtf-cpp/include\* -Destination "$env:CONDA_PREFIX\Library\include"
        git clone --depth 1 --single-branch --branch cpp_master https://github.com/msgpack/msgpack-c.git
        Copy-Item -Recurse -Path msgpack-c/include\* -Destination "$env:CONDA_PREFIX\Library\include"
        dir $env:CONDA_PREFIX\Library\include

    - name: Build PyMOL
      run: |
        conda activate $env:CONDA_ENV_NAME
        pip install -v --config-settings testing=True .[dev]

    - name: Test
      run: |
        conda activate $env:CONDA_ENV_NAME
        pymol -ckqy testing\testing.py --run all


  build-MacOS:

    runs-on: macos-latest

    strategy:
      matrix:
        python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]

    env:
      CONDA_ROOT: "/tmp/miniforge"
      CONDA_ENV_NAME: "testing_env"

    steps:
    - uses: actions/checkout@v4.0.0

    - name: Download Miniforge
      run: |
        curl -L -o $CONDA_ROOT.sh https://github.com/conda-forge/miniforge/releases/download/24.11.0-0/Miniforge3-MacOSX-x86_64.sh
        bash $CONDA_ROOT.sh -b -p $CONDA_ROOT

    - name: Add conda to PATH
      run: |
        echo "${CONDA_ROOT}/bin" >> "$GITHUB_PATH"

    - name: Set up Miniforge
      run: |
        conda create --name $CONDA_ENV_NAME -c conda-forge -c schrodinger \
            python=${{ matrix.python-version }} \
            pip \
            catch2=2.13.3 \
            collada2gltf \
            freetype \
            glew \
            glm \
            libpng \
            libxml2 \
            libnetcdf

    - name: Get additional sources
      run: |
        source activate $CONDA_ENV_NAME
        git clone --depth 1 https://github.com/rcsb/mmtf-cpp.git
        cp -R mmtf-cpp/include/* ${CONDA_PREFIX}/include/
        git clone --depth 1 --single-branch --branch cpp_master https://github.com/msgpack/msgpack-c.git
        cp -R msgpack-c/include/* ${CONDA_PREFIX}/include/

    - name: Build PyMOL
      run: |
        source activate $CONDA_ENV_NAME
        export MACOSX_DEPLOYMENT_TARGET=12.0
        pip install -v --config-settings testing=True '.[dev]'

    - name: Test
      run: |
        source activate $CONDA_ENV_NAME
        pymol -ckqy testing/testing.py --run all