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Add orca import #1326

Merged
merged 9 commits into from
Sep 2, 2023
Merged

Add orca import #1326

merged 9 commits into from
Sep 2, 2023

Commits on Apr 29, 2023

  1. Add ORCA output file import (porting 1.2 code) 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Apr 29, 2023
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Commits on Aug 21, 2023

  1. Merge branch 'master' into add-orca-import 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Aug 21, 2023
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Commits on Aug 31, 2023

  1. Initial support for geometry import and possibly more 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Aug 31, 2023
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Commits on Sep 2, 2023

  1. Add support for reading vibrations and IR 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Sep 2, 2023
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  2. Fix formatting and minor bugs 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Sep 2, 2023
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  3. Fix uint error on Windows 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Sep 2, 2023
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  4. Fix incorrect cast to double 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Sep 2, 2023
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  5. Ported the regex for orbital coefficients 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Sep 2, 2023
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  6. Support open shell calculations and orbital energies 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Sep 2, 2023
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