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Martin Urban
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Add numpy headers and github actions
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‎.github/workflows/unix_like_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 UNIX like 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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build:
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strategy:
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matrix:
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os: [ubuntu-latest, macos-13, macos-14]
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python-version: ["3.11", "3.12"]
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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 ${{ matrix.python-version }}
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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: 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 # setuptools needed for Python >=3.12
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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: Build 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=$(uname -m)
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python -m build
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pip install dist/*.whl
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- name: Run pytest
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run: |
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source .venv/bin/activate
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pip install pytest
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cd tests/
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pytest
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- name: Upload artifact
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uses: actions/upload-artifact@v4
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with:
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name: PyMOL-wheel-${{ matrix.os }}-${{ matrix.python-version }}
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path: dist/*.whl

‎.github/workflows/windows_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 the Windows operating system
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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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build:
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strategy:
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matrix:
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os: [windows-latest]
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python-version: ["3.11", "3.12"]
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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 ${{ matrix.python-version }}
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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: 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 wheel setuptools # setuptools needed for Python >=3.12
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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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python -m build
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pip install dist/*.whl
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shell: cmd
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- name: Run pytest
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run: |
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call .venv\Scripts\activate.bat
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pip install pytest
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cd tests/
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pytest
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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-${{ matrix.os }}-${{ matrix.python-version }}
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path: dist/*.whl

‎.gitignore‎

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*.pyc
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*.d
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generated
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build
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.vscode
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/build/
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/.vscode/
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# Custom excludes
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/.idea/
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/.venv/
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/cmake-build-debug/
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/cmake-build-release/
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/vcpkg_installed/
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/vendor/
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/dist/

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