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Merge branch 'pr/ludmilaasb/3'
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‎.devcontainer/Dockerfile‎

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FROM ghcr.io/astral-sh/uv:latest AS uv
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FROM mcr.microsoft.com/devcontainers/base:2-ubuntu24.04
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# install needed packages
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RUN apt-get update && export DEBIAN_FRONTEND=noninteractive \
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&& apt-get -y install \
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build-essential \
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cmake \
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gcc \
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gdb \
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libgmp-dev \
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ninja-build
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COPY --from=uv --chown=vscode /uv /uvx /bin/

‎.devcontainer/devcontainer.json‎

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{
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"name": "PauliEngine development environment",
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"build": {
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"dockerfile": "Dockerfile",
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"context": ".."
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},
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"capAdd": [
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"SYS_PTRACE"
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],
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"securityOpt": [
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"seccomp=unconfined"
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],
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"remoteUser": "vscode",
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"customizations": {
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"vscode": {
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"settings": {
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"python.defaultInterpreterPath": "${containerEnv:UV_PROJECT_ENVIRONMENT}/bin/python",
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"python.terminal.activateEnvInCurrentTerminal": true,
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"terminal.integrated.defaultProfile.linux": "zsh",
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"terminal.integrated.profiles.linux": {
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"zsh": {
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"path": "/bin/zsh"
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}
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}
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},
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"extensions": [
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"MS-vsliveshare.vsliveshare",
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"benjamin-simmonds.pythoncpp-debug",
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"charliermarsh.ruff",
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"cschlosser.doxdocgen",
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"ms-python.python",
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"ms-toolsai.jupyter",
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"ms-vscode.cmake-tools",
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"ms-vscode.cpptools",
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"ms-vscode.cpptools-themes",
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"mutantdino.resourcemonitor",
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"njpwerner.autodocstring",
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"streetsidesoftware.code-spell-checker",
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"streetsidesoftware.code-spell-checker-scientific-terms",
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"tamasfe.even-better-toml",
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"vivaxy.vscode-conventional-commits"
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]
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}
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},
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"containerEnv": {
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"PYTHONUNBUFFERED": "True",
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"WORKSPACE": "${containerWorkspaceFolder}",
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"UV_LINK_MODE": "copy",
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"UV_PROJECT_ENVIRONMENT": "/home/vscode/.venv"
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},
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"postCreateCommand": "./.devcontainer/postCreateCommand.sh",
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"postStartCommand": "./.devcontainer/postStartCommand.sh",
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"hostRequirements": {
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"cpus": 4,
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"memory": "6gb"
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}
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}

‎.devcontainer/postCreateCommand.sh‎

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#!/usr/bin/env bash
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set -euxo pipefail
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# install uv and uvx shell completions
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echo 'eval "$(uv generate-shell-completion zsh)"' >> /home/vscode/.zshrc
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echo 'eval "$(uvx --generate-shell-completion zsh)"' >> /home/vscode/.zshrc
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# set up GDB to view contents of STL containers
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gcc_version="$(gcc --version | awk 'NR==1 {print $NF}')"
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cat <<EOT >> ~/.gdbinit
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python
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import sys
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sys.path.insert(0, "/usr/share/gcc-$gcc_version/python")
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from libstdcxx.v6.printers import register_libstdcxx_printers
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register_libstdcxx_printers (None)
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end
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EOT
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# install conan
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uv venv
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source /home/vscode/.venv/bin/activate
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uv pip install conan
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# setup conan profile and install dependencies
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conan profile detect --force
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conan install . --output-folder=build --build=missing -pr ./conan_profile

‎.devcontainer/postStartCommand.sh‎

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#!/usr/bin/env bash
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# install project with all dependencies
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uv sync --all-groups --all-extras
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# install pre-commit hooks
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uv run pre-commit install --install-hooks

‎.git_archival.txt‎

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node: $Format:%H$
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node-date: $Format:%cI$
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describe-name: $Format:%(describe:tags=true,match=*[0-9]*)$

‎.github/workflows/deploy.yml‎

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name: Publish PauliEngine Python sdist and wheels to PyPI
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on:
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workflow_dispatch:
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inputs:
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force-upload:
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description: 'Upload artifacts without a corresponding release'
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required: false
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default: false
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type: boolean
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release:
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types:
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- published
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pull_request:
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# PRs trigger for the "opened", "reopened", "synchronize" events (default) and
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# "ready_for_review"
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paths:
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- .github/workflows/deploy.yml
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types:
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- opened
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- reopened
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- synchronize # when new commits are pushed to the PR
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- ready_for_review # when the PR is un-drafted
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concurrency:
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group: ${{ github.workflow }}-${{ github.ref }}
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cancel-in-progress: true
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env:
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COLUMNS: 120
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FORCE_COLOR: 3
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jobs:
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build-sdist:
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name: Build source distribution
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v6
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with:
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fetch-depth: 0 # such that setuptools_scm can do its job correctly
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- name: Build SDist
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run: |
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pipx install uv
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pipx run build --verbose --sdist --installer=uv
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- uses: actions/upload-artifact@v6
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with:
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name: cibw-sdist
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path: dist/*.tar.gz
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build-wheels:
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# in combination with the PR types selection, this top-level if statement
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# skips running the workflow for Draft PRs
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if: ${{ github.event_name == 'push' || !github.event.pull_request.draft }}
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name: Build Python wheels for ${{ matrix.os }}
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runs-on: ${{ matrix.runs-on }}
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strategy:
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matrix:
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os: [ linux-intel, linux-arm, macos-arm, windows-intel, windows-arm]
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include:
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- archs: native
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platform: auto
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- os: linux-intel
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runs-on: ubuntu-latest
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- os: linux-arm
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runs-on: ubuntu-24.04-arm
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- os: macos-arm
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runs-on: macos-latest
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- os: windows-intel
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runs-on: windows-latest
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- os: windows-arm
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runs-on: windows-latest
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steps:
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- uses: actions/checkout@v6
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with:
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fetch-depth: 0
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- uses: pypa/cibuildwheel@v3.3.1
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with:
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extras: "uv"
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env:
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# target platform
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CIBW_PLATFORM: ${{ matrix.platform }}
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# architectures to build
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CIBW_ARCHS: ${{ matrix.archs }}
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# use uv and build
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CIBW_BUILD_FRONTEND: "build[uv]"
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# increase pip debugging output
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CIBW_BUILD_VERBOSITY: 1
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CIBW_DEBUG_TRACEBACK: TRUE
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CIBW_BEFORE_ALL_LINUX: |
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dnf install -y ninja-build
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# install conan and C++ dependencies for the project
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pip install conan
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conan profile detect --force
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# install symengine
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conan install . --output-folder=build --build=missing -pr ./conan_profile
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CIBW_BEFORE_ALL_MACOS: |
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# install conan and C++ dependencies for the project
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pip install conan
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conan profile detect --force
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# install symengine
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conan install . --output-folder=build --build=missing -pr ./conan_profile
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CIBW_BEFORE_ALL_WINDOWS: |
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pip install delvewheel conan && conan profile detect --force && conan install . --output-folder=build --build=missing -pr conan_profile
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# do not activate architecture-dependent compiler flags
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# 4 jobs in parallel, but do not start new ones if load average exceeds 5
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CIBW_ENVIRONMENT_LINUX:
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CMAKE_TOOLCHAIN_FILE=build/conan_toolchain.cmake
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CIBW="true"
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SKBUILD_BUILD_TOOL_ARGS="-j4;-l5"
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# set deployment target for C++20 compatibility
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# do not activate architecture-dependent compiler flags
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# 4 jobs in parallel, but do not start new ones if load average exceeds 5
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CIBW_ENVIRONMENT_MACOS: >
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CIBW="true"
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MACOSX_DEPLOYMENT_TARGET=15.0
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SKBUILD_BUILD_TOOL_ARGS="-j4;-l5"
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CIBW_ENVIRONMENT_WINDOWS: >
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CIBW="true"
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SKBUILD_BUILD_TOOL_ARGS="/m:4"
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CMAKE_TOOLCHAIN_FILE=build\conan_toolchain.cmake
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# build 3.10, 3.11, 3.12, 3.13 (with GIL), and 3.14 (with GIL)
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CIBW_BUILD: "cp310-* cp311-* cp312-* cp313-* cp314-*"
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# skip musl builds, and PyPy builds
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CIBW_SKIP: "*-musllinux_*"
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# use abi3audit to catch issues with Limited API wheels
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CIBW_REPAIR_WHEEL_COMMAND_LINUX: |
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auditwheel repair -w {dest_dir} {wheel}
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if [[ "{wheel}" == *abi3* ]]; then
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pipx run abi3audit --strict --report {wheel}
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else
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echo "{wheel} is not abi3, skipping abi3audit"
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fi
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# use abi3audit to catch issues with Limited API wheels
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CIBW_REPAIR_WHEEL_COMMAND_MACOS: |
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delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel}
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if [[ "{wheel}" == *abi3* ]]; then
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pipx run abi3audit --strict --report {wheel}
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else
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echo "{wheel} is not abi3, skipping abi3audit"
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fi
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CIBW_REPAIR_WHEEL_COMMAND_WINDOWS: |
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delvewheel repair -w {dest_dir} {wheel}
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if [[ "{wheel}" == *abi3* ]]; then
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pipx run abi3audit --strict --report {wheel}
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else
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echo "{wheel} is not abi3, skipping abi3audit"
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fi
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CIBW_TEST_COMMAND: python -m pytest {package}/tests
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CIBW_TEST_GROUPS: "test"
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- name: Upload wheels
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uses: actions/upload-artifact@v6
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with:
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name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
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path: wheelhouse/*.whl

‎.gitignore‎

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.bat
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.cmake
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.env
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config.json
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config.json
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__pycache__/

‎.pre-commit-config.yaml‎

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default_language_version:
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python: python3
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default_stages: [pre-commit, pre-push]
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repos:
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- repo: https://github.com/pre-commit/pre-commit-hooks
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rev: v5.0.0
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hooks:
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- id: check-added-large-files
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args: ["--maxkb=1024"]
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- id: check-case-conflict
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- id: check-merge-conflict
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- id: check-symlinks
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- id: check-toml
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- id: destroyed-symlinks
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- id: end-of-file-fixer
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- id: forbid-submodules
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- id: no-commit-to-branch
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args: ['--pattern', '[^a-zA-Z0-9_\/-]']
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- id: trailing-whitespace
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- repo: https://github.com/charliermarsh/ruff-pre-commit
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rev: v0.11.7
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hooks:
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- id: ruff
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# Run the Ruff formatter.
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- id: ruff-format
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args: [--check]
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- repo: https://github.com/astral-sh/uv-pre-commit
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# uv version.
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rev: 0.7.7
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hooks:
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- id: uv-lock

src/.vscode/settings.json renamed to .vscode/settings.json

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