fix compatibility with pyscf 2.0.1 by explicitly writing the unique_with_wrap_around function

[gauravharsha]

This should fix #1 by explicitly providing the unique_with_wrap_around function

[gauravharsha]

Lots of commits in the way (predicting Github actions / workflow can be tricky). But finally, there are several testing wheels implemented for deployment of green-igen.

Key thing to consider: Our reference favorite branch of pyscf 2.0.1 is no longer compatible with new versions of scipy. So, for testing, I am cherry picking a few older versions of libraries.

@egull Could you review and merge this pull request?

[Copilot]

Pull Request Overview

This PR fixes compatibility with PySCF 2.0.1 by implementing a local version of the unique_with_wrap_around function that was removed from PySCF's public API. The changes ensure the package continues to work with newer PySCF versions while maintaining existing functionality.

Key changes:

• Implements a local unique_with_wrap_around function to replace the one removed from PySCF
• Updates build configuration to support quadmath library linking
• Adds CI/CD workflow for automated testing across Python and PySCF versions

Reviewed Changes

Copilot reviewed 6 out of 6 changed files in this pull request and generated 1 comment.

Show a summary per file

File	Description
python/green_igen/df.py	Removes import of unique_with_wrap_around from PySCF and adds local implementation
python/green_igen/linalg_helper.py	Updates scipy.linalg.solve parameter from sym_pos to assume_a
src/CMakeLists.txt	Adds quadmath library linking and math library support
CMakeLists.txt	Adds quadmath library detection
pyproject.toml	Version bump and author addition
.github/workflows/python-package.yml	Adds comprehensive CI workflow

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[egull]

Except for the copilot comment this looks good. Could you please check the argument of assume_a and, once you know, either push a fix and merge or directly merge?

[egull]

you moved Sergei's email to your name. Propose to update to your own email :-)

[gauravharsha]

My bad, missed it in a hurry. Should be fixed now.