build.yml

name: CI

on: [push, pull_request]

jobs:
  build-Linux:

    runs-on: ubuntu-22.04
    env:
      PREFIX: ${{ github.workspace }}/install-prefix

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

    - name: Install system dependencies
      run: >
        sudo apt-get update;
        sudo apt-get --no-install-recommends install
        catch2
        cmake
        libfreetype6-dev
        libglew-dev
        libglm-dev
        libmsgpack-dev
        libnetcdf-dev
        libpng-dev
        libxml2-dev
        python-is-python3
        python3-biopython
        python3-dev
        python3-setuptools
        python3-numpy
        python3-pil
        python3-pybind11
        python3-pytest
        python3-venv

    - 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: Set up venv
      run: |
        python -m venv --system-site-packages $PREFIX

    - name: Build
      run: |
        $PREFIX/bin/python setup.py --testing install
      env:
        DEBUG: 1

    - name: Test
      working-directory: ./testing
      run: |
        $PREFIX/bin/python -m pytest

  build-Windows:

    runs-on: windows-latest

    env:
      CONDA_ROOT: ${{github.workspace}}\..\tmp\mambaforge
      MAMBAFORGE_EXEC: ${{github.workspace}}\..\tmp\mambaforge.exe

    steps:
    - uses: actions/checkout@v4.0.0
    - name: Download miniconda
      shell: cmd
      run: |-
        if not exist %CONDA_ROOT% mkdir %CONDA_ROOT%
        curl -L -o %MAMBAFORGE_EXEC% https://github.com/conda-forge/miniforge/releases/download/24.3.0-0/Mambaforge-24.3.0-0-Windows-x86_64.exe
        start /wait %MAMBAFORGE_EXEC% /S /D=%CONDA_ROOT%

    - name: Set up Miniconda
      shell: cmd
      run: |-
        CALL %CONDA_ROOT%\\Scripts\\activate.bat
        conda install -y -c conda-forge -c schrodinger python cmake libpng freetype pyqt glew libxml2 numpy catch2=2.13.3 glm libnetcdf collada2gltf biopython pillow msgpack-python pytest

    - name: Conda info
      shell: cmd
      run: |-
        CALL %CONDA_ROOT%\\Scripts\\activate.bat
        conda info

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

    - name: Build PyMOL
      shell: cmd
      run: |
        CALL %CONDA_ROOT%\\Scripts\\activate.bat
        python setup.py --testing install --prefix=%GITHUB_WORKSPACE%\\install-prefix

    - name: Test
      shell: cmd
      run: |
        CALL %CONDA_ROOT%\\Scripts\\activate.bat
        %GITHUB_WORKSPACE%\\install-prefix\\Scripts\\pymol.bat -ckqy testing\\testing.py --run all

  build-MacOS:

    runs-on: macos-latest

    env:
      CONDA_ROOT: "/tmp/miniconda"

    steps:
    - uses: actions/checkout@v4.0.0
    - name: Set up Miniconda and Build
      run: |-
        curl -L -o $CONDA_ROOT.sh https://github.com/conda-forge/miniforge/releases/download/24.3.0-0/Mambaforge-MacOSX-x86_64.sh
        bash $CONDA_ROOT.sh -b -p $CONDA_ROOT
        export PATH="$CONDA_ROOT/bin:$PATH"
        conda config --set quiet yes
        conda install -y -c conda-forge -c schrodinger python cmake libpng freetype pyqt glew libxml2 numpy catch2=2.13.3 glm libnetcdf collada2gltf biopython pillow msgpack-python pytest
        conda info

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

    - name: Build PyMOL
      run: |-
        export MACOSX_DEPLOYMENT_TARGET=12.0
        export PATH="$CONDA_ROOT/bin:$PATH"
        python setup.py install --prefix=${GITHUB_WORKSPACE}/install-prefix

    - name: Test
      run: |-
        export PATH="$CONDA_ROOT/bin:$PATH"
        ${GITHUB_WORKSPACE}/install-prefix/bin/pymol -ckqy testing/testing.py --run all