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.github/workflows/build.yml

+15-134
Original file line numberDiff line numberDiff line change
@@ -3,178 +3,59 @@ name: CI
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on: [push, pull_request]
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jobs:
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build-Linux:
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runs-on: ubuntu-22.04
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strategy:
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matrix:
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python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
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steps:
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- uses: actions/checkout@v4
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- name: Set up Python
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uses: actions/setup-python@v5
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install system dependencies
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run: |
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sudo apt-get update
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sudo apt-get --no-install-recommends install \
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catch2 \
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libfreetype6-dev \
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libglew-dev \
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libglm-dev \
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libmsgpack-dev \
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libnetcdf-dev \
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libpng-dev \
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libxml2-dev
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- name: Install collada2gltf
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run: |
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wget -nv https://anaconda.org/schrodinger/collada2gltf/2.1.4/download/linux-64/collada2gltf-2.1.4-h6bb024c_0.tar.bz2
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sudo tar xf collada2gltf-*.tar.bz2 -C / bin/collada2gltf
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- name: Get additional sources
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run: |
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git clone --depth 1 https://github.com/rcsb/mmtf-cpp.git
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cp -R mmtf-cpp/include/mmtf* include/
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- name: Build
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run: |
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pip install --upgrade pip
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pip install -v --config-settings testing=True '.[dev]'
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env:
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DEBUG: 1
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- name: Test
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run: |
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pymol -ckqy testing/testing.py --run all
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build-Windows:
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runs-on: windows-latest
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strategy:
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matrix:
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python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
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python-version: ["3.9"]
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env:
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CONDA_ROOT: ${{github.workspace}}\..\tmp\miniforge
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CONDA_ENV_NAME: "testing_env"
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CONDA_PREFIX: ${{github.workspace}}\..\tmp\miniforge\envs\testing_env
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MINIFORGE_EXEC: ${{github.workspace}}\..\tmp\miniforge.exe
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steps:
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- uses: actions/checkout@v4
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- name: Download Miniforge
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- name: Install Miniforge
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run: |
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if (-Not (Test-Path -Path $env:CONDA_ROOT)) {
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New-Item -ItemType Directory -Path $env:CONDA_ROOT
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}
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Invoke-WebRequest -Uri https://github.com/conda-forge/miniforge/releases/download/24.11.0-0/Miniforge3-24.11.0-0-Windows-x86_64.exe -OutFile $env:MINIFORGE_EXEC
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Start-Process -Wait -FilePath $env:MINIFORGE_EXEC -ArgumentList "/S", "/D=$env:CONDA_ROOT"
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choco install miniforge3 --yes --force
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- name: Add conda to PATH
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run: |
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echo "$env:CONDA_ROOT" | Out-File -Append -FilePath $env:GITHUB_PATH
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echo "$env:CONDA_ROOT\Scripts" | Out-File -Append -FilePath $env:GITHUB_PATH
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echo "$env:CONDA" | Out-File -Append -FilePath $env:GITHUB_PATH
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echo "$env:CONDA\Scripts" | Out-File -Append -FilePath $env:GITHUB_PATH
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- name: Set up Miniforge
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run: |
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conda create -n $env:CONDA_ENV_NAME python=${{ matrix.python-version }} pip
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activate $env:CONDA_ENV_NAME
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conda init powershell
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conda create --name $env:CONDA_ENV_NAME pip python=${{ matrix.python-version }}
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conda deactivate
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conda activate $env:CONDA_ENV_NAME
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conda install -y -c conda-forge -c schrodinger `
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libpng `
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catch2=2.13.3 `
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cxx-compiler `
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collada2gltf `
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freetype `
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glew `
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libxml2 `
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catch2=2.13.3 `
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glm `
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libpng `
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libxml2 `
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libnetcdf `
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collada2gltf `
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libffi `
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cxx-compiler
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conda info
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libffi
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- name: Get additional sources
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run: |
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git clone --depth 1 https://github.com/rcsb/mmtf-cpp.git
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Copy-Item -Recurse -Path mmtf-cpp/include/mmtf\* -Destination "$env:CONDA_PREFIX\Library\include"
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git clone --depth 1 --single-branch --branch cpp_master https://github.com/msgpack/msgpack-c.git
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Copy-Item -Recurse -Path msgpack-c/include/msgpack\* -Destination "$env:CONDA_PREFIX\Library\include"
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dir mmtf-cpp/include/mmtf
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dir msgpack-c/include/msgpack
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dir "$env:CONDA_ROOT\envs\$env:CONDA_ENV_NAME\Library\include"
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- name: Build PyMOL
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run: |
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activate $env:CONDA_ENV_NAME
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pip install -v --config-settings testing=True .[dev]
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- name: Test
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run: |
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activate $env:CONDA_ENV_NAME
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pymol -ckqy testing\testing.py --run all
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build-MacOS:
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runs-on: macos-latest
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strategy:
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matrix:
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python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
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env:
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CONDA_ROOT: "/tmp/miniforge"
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CONDA_ENV_NAME: "testing_env"
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steps:
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- uses: actions/[email protected]
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- name: Download Miniforge
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run: |
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curl -L -o $CONDA_ROOT.sh https://github.com/conda-forge/miniforge/releases/download/24.11.0-0/Miniforge3-MacOSX-x86_64.sh
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bash $CONDA_ROOT.sh -b -p $CONDA_ROOT
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- name: Add conda to PATH
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run: |
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echo "${CONDA_ROOT}/bin" >> "$GITHUB_PATH"
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- name: Set up Miniforge
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run: |
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conda create -n $CONDA_ENV_NAME python=${{ matrix.python-version }} pip
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source activate $CONDA_ENV_NAME
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conda install -y -c conda-forge -c schrodinger \
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libpng \
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freetype \
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glew \
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libxml2 \
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catch2=2.13.3 \
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glm \
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libnetcdf \
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collada2gltf
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conda info
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- name: Get additional sources
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run: |
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source activate $CONDA_ENV_NAME
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git clone --depth 1 https://github.com/rcsb/mmtf-cpp.git
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cp -R mmtf-cpp/include/mmtf* ${CONDA_PREFIX}/include/
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git clone --depth 1 --single-branch --branch cpp_master https://github.com/msgpack/msgpack-c.git
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cp -R msgpack-c/include/msgpack* ${CONDA_PREFIX}/include/
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- name: Build PyMOL
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run: |
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source activate $CONDA_ENV_NAME
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export MACOSX_DEPLOYMENT_TARGET=12.0
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pip install -v --config-settings testing=True '.[dev]'
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- name: Test
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run: |
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source activate $CONDA_ENV_NAME
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pymol -ckqy testing/testing.py --run all
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setup.py

+5-1
Original file line numberDiff line numberDiff line change
@@ -811,7 +811,11 @@ def get_packages(base, parent="", r=None):
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# Python includes
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inc_dirs.append(sysconfig.get_paths()["include"])
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inc_dirs.append(sysconfig.get_paths()["platinclude"])
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print("Asdfasdfasdfasd")
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print(inc_dirs)
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print(sys.prefix)
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print(sys.version)
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print(sys.prefix)
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champ_inc_dirs = ["contrib/champ"]
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champ_inc_dirs.append(sysconfig.get_paths()["include"])
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champ_inc_dirs.append(sysconfig.get_paths()["platinclude"])

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