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Mutlimer: Cation-Anion Pairs #11

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Awallace3 opened this issue Oct 15, 2024 · 0 comments
Open

Mutlimer: Cation-Anion Pairs #11

Awallace3 opened this issue Oct 15, 2024 · 0 comments

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@Awallace3
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I was making edits to enhance the API of CLE and noticed that charge is never handled in the code. For single monomers, this makes sense that it must be neutral; however, what if your CIF file has a cation-anion pair making the unit cell neutral but handling each molecule charged? This question arises from handling whether or not to pass chgmult for fragments.

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