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Cleanup/q chem#83

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gsgrattan wants to merge 3 commits intodevfrom
cleanup/q-chem
Closed

Cleanup/q chem#83
gsgrattan wants to merge 3 commits intodevfrom
cleanup/q-chem

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@gsgrattan gsgrattan commented Jul 28, 2025

I made several minor cleanups to the quantum chemistry to improve organization, readability, and laying the groundwork for future overhauls.

Major Changes

  • Changed CatalystMetadata to no longer be Trotterization exclusive, it also now holds the number of electrons, orbitals, and active space fraction for traceability. (I need to find a way to add the algorithm parameters back in, with an algorithm-independent manner)
  • Updated the Python Notebook for these data

Minor Changes:

  • Renamed many variables to improve readability and self-documentation
  • Reorganized how the scripts/AP-RE.py code is laid out (I'd like to make this the standard throughout the project, at present they are not uniformly structured)

@gsgrattan gsgrattan requested a review from ccoffrin July 28, 2025 22:02
@gsgrattan gsgrattan closed this Jul 28, 2025
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