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MolSym support added #22

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-Symmetry Class for handling:
-MolSym import
-Projection of redundancies to create a symmetry-adapted, nonredundant basis
-Algorithm Class for handling:
-creation of displacement lists for any combination of level A, B, and derivative level with or without symmetry
-Reap object functionality to aid with Molpro gradient rotation in standard output

@nlk36701 nlk36701 requested a review from MitchLahm December 31, 2024 04:01
@nlk36701 nlk36701 requested review from MitchLahm and removed request for MitchLahm March 6, 2025 21:30
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