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Bugfix: Issue with reading XYZ files
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@seamm seamm released this 03 Jan 22:32
· 2 commits to main since this release
2025.1.3.1
c332412
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  • If the XYZ file had the charge and spin multiplicity encoded in the comment line, and the spin multiplicity came before the charge, the spin multiplicity was not correctly set. This fixes that issue.
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