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Warn if atom belongs to multiple fragments #125

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SEBeutick opened this issue Feb 8, 2024 · 0 comments · Fixed by #128
Closed

Warn if atom belongs to multiple fragments #125

SEBeutick opened this issue Feb 8, 2024 · 0 comments · Fixed by #128
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@YHordijk
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enhancement New feature or request

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@SEBeutick
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Give warning if atom belongs to multiple fragments
@SEBeutick SEBeutick assigned SEBeutick, EefPino and YHordijk and unassigned SEBeutick and EefPino Feb 8, 2024
@YHordijk YHordijk added the enhancement New feature or request label Feb 8, 2024
@YHordijk YHordijk changed the title fragmentation error Warn if atom belongs to multiple fragments Feb 8, 2024
@YHordijk YHordijk linked a pull request Feb 8, 2024 that will close this issue
ADFFragmentJob will now error if an atom is present in multiple fragments #128
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@YHordijk YHordijk

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ADFFragmentJob will now error if an atom is present in multiple fragments TheoChem-VU/TCutility
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@YHordijk @EefPino @SEBeutick