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rpmuller / pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
http://pyquante.sourceforge.net
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CI with GitHub Actions and migrate to pyproject.toml #10

Closed berquist closed 7 months ago

berquist commented 10 months ago

This is a big change but the two things benefit each other. Historically, pyquante2 has been fussy with source installation and identifying which Python/Cython versions work. With GitHub-based CI this is no longer a problem.

There also used to be an issue where setup.py was not self-contained because you couldn't declare build dependencies in a single file. The build-system.requires in pyproject.toml solves that problem. Originally I had cython<3 in there as well, because a bigger ask when building from source is providing a compiler and not Cython, but I think compiling with MSVC should be fixed first (https://github.com/berquist/pyquante2/actions/runs/6740885249/job/18324625541). Yes, GitHub provides Windows runners with compilers and Cython on Windows should work in the future.

Do you know why the Becke code doesn't have a C file committed?

In the future CI can be extended to packaging, but that's too much for a single PR.

rpmuller commented 7 months ago

Looks great. Apologies for the long delay - in the middle of a cross country job move.