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Refactor of GitHub action for wheel build process
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‎.github/workflows/unix_like_wheels.yaml renamed to ‎.github/workflows/unix_like_wheels.yaml.bak

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‎.github/workflows/wheels.yaml

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#A* -------------------------------------------------------------------
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#B* This file contains source code for running a GitHub automation
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#-* related to the build process of the PyMOL computer program
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#C* Copyright 2025 by Martin Urban.
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#D* -------------------------------------------------------------------
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#E* It is unlawful to modify or remove this copyright notice.
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#F* -------------------------------------------------------------------
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#G* Please see the accompanying LICENSE file for further information.
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#H* -------------------------------------------------------------------
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#I* Additional authors of this source file include:
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#-*
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#-*
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#-*
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#Z* -------------------------------------------------------------------
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name: Build wheel files for all major operating systems
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on: [push]
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env:
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VCPKG_ROOT: ${{ github.workspace }}/vendor/vcpkg
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jobs:
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# ----- Windows build section
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build-windows:
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strategy:
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fail-fast: false
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runs-on: windows-latest
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steps:
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- name: Checkout repository
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uses: actions/checkout@v4
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with:
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submodules: recursive
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- name: Initialize vcpkg
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run: |
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git clone https://github.com/Microsoft/vcpkg.git vendor/vcpkg
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- name: Setup Python 3.11
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uses: actions/setup-python@v5
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with:
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python-version: "3.11"
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- name: Create virtual environment
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run: |
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python -m venv .venv
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call .venv\Scripts\activate.bat
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python -m pip install --upgrade setuptools pip wheel build cibuildwheel
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python -m pip install -r requirements.txt
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shell: cmd
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- name: Bootstrap vcpkg
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run: ${{ env.VCPKG_ROOT }}/bootstrap-vcpkg.bat -disableMetrics
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- name: Install vcpkg dependencies
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run: |
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${{ env.VCPKG_ROOT }}/vcpkg install --triplet=x64-windows-static
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- name: Build extension
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run: |
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call .venv\Scripts\activate.bat
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python automations/my_automator.py setup dev-env
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cibuildwheel .
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shell: cmd
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- name: Upload artifact
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uses: actions/upload-artifact@v4
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with:
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name: PyMOL-wheel-Windows-3.11
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path: ./wheelhouse/*.whl
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# --- end
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# ----- macOS build section
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build-macos:
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strategy:
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fail-fast: false
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matrix:
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os: [ macos-13, macos-14 ]
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python-version: [ "3.11" ]
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runs-on: ${{ matrix.os }}
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steps:
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- name: Checkout repository
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uses: actions/checkout@v4
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with:
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submodules: recursive
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- name: Initialize vcpkg
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run: |
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git clone https://github.com/Microsoft/vcpkg.git vendor/vcpkg
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- name: Setup Python 3.11
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uses: actions/setup-python@v5
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with:
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python-version: "3.11"
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- name: Create virtual environment
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run: |
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python -m venv .venv
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source .venv/bin/activate
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python -m pip install wheel setuptools cibuildwheel
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python -m pip install -r requirements.txt
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- name: Bootstrap vcpkg
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run: ${{ env.VCPKG_ROOT }}/bootstrap-vcpkg.sh -disableMetrics
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- name: Install vcpkg dependencies
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run: |
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${{ env.VCPKG_ROOT }}/vcpkg install
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- name: Last build environment setup steps
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run: |
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source .venv/bin/activate
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python automations/my_automator.py setup dev-env
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- name: Build C extension
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run: |
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source .venv/bin/activate
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python automations/my_automator.py setup dev-env
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export ARCH=$(uname -m)
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export MACOSX_DEPLOYMENT_TARGET=12.0
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cibuildwheel .
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- name: Upload artifact
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uses: actions/upload-artifact@v4
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with:
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name: PyMOL-wheel-${{ matrix.os }}-3.11
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path: ./wheelhouse/*.whl
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# --- end
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# ----- GNU Linux build section
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build-gnu-linux:
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strategy:
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fail-fast: false
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runs-on: ubuntu-22.04
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steps:
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- name: Checkout repository
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uses: actions/checkout@v4
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with:
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submodules: recursive
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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 install git build-essential libxmu-dev libxi-dev libgl-dev libglew-dev libpng-dev libfreetype6-dev libxml2-dev libmsgpack-dev libglm-dev libnetcdf-dev linux-libc-dev autoconf perl
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- name: Initialize vcpkg
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run: |
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git clone https://github.com/Microsoft/vcpkg.git vendor/vcpkg
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- name: Setup Python 3.11
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uses: actions/setup-python@v5
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with:
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python-version: "3.11"
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- name: Create virtual environment
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run: |
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python -m venv .venv
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source .venv/bin/activate
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python -m pip install wheel setuptools cibuildwheel
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python -m pip install -r requirements.txt
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- name: Bootstrap vcpkg
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run: ${{ env.VCPKG_ROOT }}/bootstrap-vcpkg.sh -disableMetrics
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- name: Install vcpkg dependencies
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run: |
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${{ env.VCPKG_ROOT }}/vcpkg install
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- name: Last build environment setup steps
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run: |
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source .venv/bin/activate
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python automations/my_automator.py setup dev-env
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- name: Build C extension
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run: |
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source .venv/bin/activate
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python automations/my_automator.py setup dev-env
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cibuildwheel .
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- name: Upload artifact
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uses: actions/upload-artifact@v4
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with:
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name: PyMOL-wheel-GNU-Linux-3.11
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path: ./wheelhouse/*.whl
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# --- end

‎.github/workflows/windows_wheels.yaml renamed to ‎.github/workflows/windows_wheels.yaml.bak

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‎pyproject.toml

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[tool.cibuildwheel]
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build = ["cp310-*", "cp311-*", "cp312-*"]
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# build = ["cp311-*"] # Only for debug purposes
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# Skip 32-bit builds
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skip = ["*-win32", "*-manylinux_i686"]
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test-requires = ["pytest", "importlib_metadata"]
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test-command = "pytest {project}/tests/"
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[tool.cibuildwheel.environment]
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VCPKG_ROOT = "{project}/vendor/vcpkg"

‎vcpkg.json

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{
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"name": "pymol-oss-dependencies",
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"version": "1.0.0",
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"builtin-baseline": "d7112d1a4fb50410d3639f5f586972591d848beb",
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"builtin-baseline": "d172727ef04337ef0021640302a9a3a91ad17414",
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"dependencies": [
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"freetype",
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{
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"name": "freetype",
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"version>=": "2.13.3"
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},
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"glew",
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"glm",
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"libpng",

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