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Normalization correction for merging algorithm #58

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merged 3 commits into from
Jul 4, 2024

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antelmor
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@antelmor antelmor commented Jul 4, 2024

A bug in the generalized merging script gives an error when dealing with atoms with a small magnetic moment. This is important when doing the ligand correction. The solution to this bug is to normalize the magnetic moments before using the algorithm.

@mailhexu mailhexu merged commit 7ecb5c6 into mailhexu:master Jul 4, 2024
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2 participants