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get_metal_bonds used in Gulp optimisers atom equivalence fails sometimes #145

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andrewtarzia opened this issue Apr 3, 2022 · 0 comments

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@andrewtarzia
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The implementation uses direct equivalence of atoms, which may fail if the stk.Atom in the molecule is not the same as the atom in the bond. Not exactly sure why this occurs for some stk molecules, but seems to be an issue wit host guest systems.

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