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Check for the multiplicity for cations or neutral atoms and anions #32

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Aditish51
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Fixes #11
Separate checks have been created for cations/neutral species and for the anionic species

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The issue this PR addressed has been resolved (PR #36 )

@gabrielasd gabrielasd closed this Mar 22, 2024
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Verify multiplicity parameter in numeric dataset compilation script
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