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chemicaljson enhancements #1321

Merged
merged 4 commits into from
Jul 26, 2023
Merged

Commits on Jul 26, 2023

  1. Add support for properties, open-shell orbital energies and occ.

    - Add support for reading / writing arbitrary properties
     .. should include arrays and matrices
    - Support for open shell orbital energies (alphaEnergies / beta)
    - Support for open shell occupations (alphaOccupations / beta)
    
    Signed-off-by: Geoff Hutchison <[email protected]>
    ghutchis committed Jul 26, 2023
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  2. Add support for orbital energies for fchk and molden

    Signed-off-by: Geoff Hutchison <[email protected]>
    ghutchis committed Jul 26, 2023
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  3. Fix formatting

    Signed-off-by: Geoff Hutchison <[email protected]>
    ghutchis committed Jul 26, 2023
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  4. Fix formatting

    Signed-off-by: Geoff Hutchison <[email protected]>
    ghutchis committed Jul 26, 2023
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