Workaround charge models locking up or not running #1020
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Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
ghutchis
reviewed
Jul 13, 2022
ghutchis
reviewed
Jul 13, 2022
| @@ -198,6 +198,10 @@ MatrixX OBCharges::partialCharges(Core::Molecule& molecule) const | |||
| charges(i, 0) = output[i]; | |||
| } | |||
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| // workaround failed runs causing the code to freeze | |||
| if (abs(charges(0, 0)) < 0.00001) | |||
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This part, I'm not sure I understand. What's the point? If obabel doesn't return properly?
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Yes, exactly. In that case it would just freeze, this gets it to finish as soon as possible.
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I'm sure there are better ways to do it, but this one is quite simple.
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Okay, I'll merge for now while I think about a better solution.
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Here are the build results |
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Here are the build results |
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Signed-off-by: Aritz Erkiaga aerkiaga3@gmail.com
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