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Add Python charge scripts. First example xtb GFN2 charges #998

Merged
merged 2 commits into from
Jul 5, 2022
Merged

Add Python charge scripts. First example xtb GFN2 charges #998

merged 2 commits into from
Jul 5, 2022

Commits on Jul 5, 2022

  1. Add Python charge scripts. First example xtb GFN2 charges 

    Read either atomic partial charges or potential at particular points

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Jul 5, 2022
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  2. Cleanup warnings - now allows assigning GFN2 charges 

    Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
    @ghutchis
    ghutchis committed Jul 5, 2022
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