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goodchemistryco / Tangelo

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
https://goodchemistryco.github.io/Tangelo/
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Fixing Pyscf Incompatibility problem #393

Closed anushkrishnav closed 1 month ago

anushkrishnav commented 1 month ago

Fixes #383

The problem inherently lies with PYSCF which they have corrected a few weeks ago, for the time being, my fixes will help remove the issues with the tests, this should be future-proof since it checks the type of mf and coverts it only if mean_field is not UHF, so even if later psf version rolls out with the fix , the code would still work

had a lot of fun working on this issue, initially though it was something to do with the data structure of mo_coeff then saw it was a pyscf issue

Hopefully this would help close the issue for now

anushkrishnav commented 1 month ago

closing due to incorrect branch