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PyGRANSO 2.0 Release Checklist

This document outlines the steps needed to create and publish PyGRANSO version 2.0.

Pre-Release Preparation

1. Code Quality & Testing

  • Run all tests

    • Run CPU tests: python test_cpu.py
    • Run CUDA tests: python test_cuda.py (if CUDA available)
    • Verify all example notebooks run successfully
    • Test on both CPU and GPU (if available)

  • Code formatting

    • Ensure all files are formatted with ruff: ruff format .
    • Run linting checks: ruff check .
    • Fix any critical linting errors

  • Memory leak verification

    • Test that snapshot memory fixes work correctly
    • Monitor memory usage during long optimization runs
    • Verify no memory leaks in GPU mode

2. Version Updates

  • Update version in pyproject.toml

    • Change version = "0.1.0" to version = "2.0.0"

  • Update version in setup.py

    • Change version="1.2.0" to version="2.0.0"

  • Update CHANGELOG.md

    • Add new section for version 2.0.0
    • Document all major changes:
      • Migration to uv package manager
      • CUDA and memory fixes
      • Snapshot memory leak fixes
      • Code formatting improvements
      • Updated dependencies (PyTorch 2.8+, NumPy 2.0+ compatibility)
      • New test notebooks for CPU/CUDA compatibility
    • Include breaking changes (if any)
    • Include migration guide (if needed)

  • Update README.md (if needed)

    • Update installation instructions if changed
    • Update Python version requirement (currently requires >=3.13.7)
    • Update any version-specific notes
    • Verify all links work

3. Dependency Review

  • Review pyproject.toml dependencies

    • Verify all dependency versions are appropriate
    • Check if requires-python = ">=3.13.7" is correct (seems high - verify)
    • Ensure all dependencies are available on PyPI
    • Update uv.lock if needed: uv lock

  • Test installation

    • Test fresh installation: pip install . or uv pip install -e .
    • Test installation from source: pip install git+https://github.com/sun-umn/PyGRANSO.git
    • Verify all dependencies install correctly

4. Documentation

  • Update documentation

    • Review and update docstrings if needed
    • Update any version-specific documentation
    • Verify examples are up-to-date

  • Create release notes

    • Summarize major features and improvements
    • List breaking changes (if any)
    • Include migration guide for users upgrading from 1.x

Git & Branch Management

5. Commit Final Changes

  • Commit all changes

    git add .
git commit -m "Prepare for PyGRANSO 2.0.0 release"

  • Merge to main branch (if on feature branch)

    git checkout main
git merge rd.uv-upgrade  # or your feature branch name

  • Verify branch status

    • Ensure you're on main branch
    • Ensure all changes are committed
    • Ensure branch is up-to-date with remote

6. Create Release Tag

  • Create annotated git tag

    git tag -a v2.0.0 -m "PyGRANSO 2.0.0 Release

Major changes:
- Migration to uv package manager
- CUDA and memory leak fixes
- Snapshot memory optimization
- Code formatting improvements
- Updated dependencies and Python 3.13+ support"

  • Push tag to remote

    git push origin v2.0.0

  • Push commits to main

    git push origin main

Publishing

7. GitHub Release

  • Create GitHub Release
    • Go to: https://github.com/sun-umn/PyGRANSO/releases/new
    • Select tag: v2.0.0
    • Release title: PyGRANSO 2.0.0
    • Copy content from CHANGELOG.md for version 2.0.0
    • Mark as "Latest release" if this is the newest version
    • Attach any release assets if needed

8. PyPI Publishing (if applicable)

  • Build distribution packages

    # Using uv
uv build

# Or using traditional tools
python -m build

  • Test installation from built packages

    pip install dist/pygranso-2.0.0-py3-none-any.whl --force-reinstall

  • Upload to PyPI (if maintaining PyPI releases)

    # Test on TestPyPI first
uv publish --publish-url https://test.pypi.org/legacy/ dist/*

# Then publish to real PyPI
uv publish dist/*

    Note: You'll need PyPI credentials configured

9. Post-Release

  • Verify release

    • Check GitHub release page
    • Verify tag exists: git tag -l v2.0.0
    • Test installation from GitHub: pip install git+https://github.com/sun-umn/[email protected]
    • Test installation from PyPI (if published): pip install pygranso==2.0.0

  • Update development version

    • Update pyproject.toml to version = "2.0.1.dev0" (or next dev version)
    • Update setup.py accordingly
    • Commit: git commit -m "Bump version to 2.0.1.dev0"

  • Announce release

    • Update project website (if applicable)
    • Announce on relevant forums/mailing lists
    • Update any related documentation sites

Important Notes

Current Status

  • Current branch: rd.uv-upgrade
  • Current version in pyproject.toml: 0.1.0 (needs update)
  • Current version in setup.py: 1.2.0 (needs update)
  • Last release: v1.2.0
  • Python requirement: >=3.13.7 (verify this is correct - seems unusually high)

Breaking Changes to Consider

  • Python version requirement change (if moving from 3.9+ to 3.13.7+)
  • NumPy 2.0 compatibility (Inf import fix)
  • Dependency updates may affect users

Testing Checklist

  • Test on Python 3.13.7+ (verify this requirement)
  • Test on Python 3.9-3.12 (if still supporting)
  • Test CPU-only mode
  • Test CUDA mode (if available)
  • Test with limited memory BFGS
  • Test with full memory BFGS
  • Test all example notebooks

Questions to Resolve Before Release

  1. Python version requirement: Is >=3.13.7 correct? This seems very restrictive. Consider:

    • What's the minimum Python version that works?
    • Should it be >=3.9 or >=3.10?
    • Update pyproject.toml accordingly

  2. Version numbering: Confirm 2.0.0 is appropriate:

    • Are there breaking changes that warrant major version bump?
    • Or should this be 1.3.0?

  3. Dependencies: Review if all dependencies in pyproject.toml are necessary:

    • Some may be optional (e.g., wandb, optuna)
    • Consider making them optional dependencies

  4. Release assets: Determine if you need to create:

    • Source distributions (.tar.gz)
    • Wheel files (.whl)
    • Documentation archives

Last Updated: 2026-02-13
Prepared for: PyGRANSO 2.0.0 Release