Refactor: Split from_iodata and from_pyscf wrappers into independent modules#250
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dhruvch12 wants to merge 3 commits intotheochem:masterfrom
Open
Refactor: Split from_iodata and from_pyscf wrappers into independent modules#250dhruvch12 wants to merge 3 commits intotheochem:masterfrom
dhruvch12 wants to merge 3 commits intotheochem:masterfrom
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Hello @leila-pujal and @PaulWAyers! I realized immediately after opening this PR that I accidentally branched this refactor off of my local working tree where I have been prototyping the cibuildwheel CI/CD pipeline for my GSoC proposal (Issue #229). That is why those two extra "prototype" commits are showing up in the history here. If you would prefer me to do a quick git rebase to isolate only the wrapper refactor commits for a cleaner Git history, just let me know and I will update the PR! Otherwise, the decoupled IOData and PySCF modules are passing all local tests and are ready for review whenever you have the time. |
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Decoupled the IOData and PySCF wrappers into their own modules to prevent import errors when optional dependencies are missing. Updated init.py to maintain the public API. All tests passing locally.
Fixes #198