Pass total QM charge to _calculate_energy_and_gradients inside sire c…#74
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kzinovjev wants to merge 2 commits intochemle:develfrom
Open
Pass total QM charge to _calculate_energy_and_gradients inside sire c…#74kzinovjev wants to merge 2 commits intochemle:develfrom
kzinovjev wants to merge 2 commits intochemle:develfrom
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Total charge was not passed to
_calculate_energy_and_gradientsinEMLECalculator._sire_callback, fixes it. Since the default forqm_chargeis 0 in theEMLECalculatorconstructor, did not put any additional check forNone(the only way it can becomeNoneis if someone explicitly provides it as such, which would make no sense).