build.yml

name: CI

on: [push, pull_request]

jobs:
  build-Linux:

    runs-on: ubuntu-22.04

    strategy:
      matrix:
        python-version: ["3.9"]

    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/mmtf* 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"]

    env:
      CONDA_ROOT: ${{github.workspace}}\..\tmp\miniforge
      CONDA_ENV_NAME: "testing_env"
      MINIFORGE_EXEC: ${{github.workspace}}\..\tmp\miniforge.exe

    steps:
    - uses: actions/checkout@v4

    - name: Download Miniforge
      shell: cmd
      run: |
        if not exist %CONDA_ROOT% mkdir %CONDA_ROOT%
        curl -L -o %MINIFORGE_EXEC% https://github.com/conda-forge/miniforge/releases/download/24.11.0-0/Miniforge3-24.11.0-0-Windows-x86_64.exe
        start /wait %MINIFORGE_EXEC% /S /D=%CONDA_ROOT%

    - name: Add conda to PATH
      shell: bash
      run: |
        echo "$CONDA_ROOT" >> "$GITHUB_PATH"
        echo "${CONDA_ROOT}\\Scripts" >> "$GITHUB_PATH"

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

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

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

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

  build-MacOS:

    runs-on: macos-latest

    strategy:
      matrix:
        python-version: ["3.9"]

    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 init bash
        conda config --set quiet yes
        conda create -n $CONDA_ENV_NAME python=${{ matrix.python-version }}
        conda install -y -c conda-forge -c schrodinger libpng freetype glew libxml2 catch2=2.13.3 glm libnetcdf collada2gltf
        conda info

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