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Report e_elect + ZPE in SI only if they're not None
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arkane/statmech.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -713,7 +713,7 @@ def create_log(log_path, check_for_errors=True):
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else:
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self.supporting_info.append(None)
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self.supporting_info.append(e_electronic)
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self.supporting_info.append(e_electronic + zpe)
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self.supporting_info.append(e_electronic + zpe if e_electronic is not None and zpe is not None else None)
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self.supporting_info.append(e0)
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self.supporting_info.append(list([symbol_by_number[x] for x in number])) # atom symbols
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self.supporting_info.append(coordinates)

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