Only write groups in Turbomole output if necessary#41
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awvwgk merged 1 commit intogrimme-lab:mainfrom Apr 14, 2022
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@@ Coverage Diff @@
## main #41 +/- ##
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- Coverage 69.88% 69.80% -0.08%
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Files 60 60
Lines 7610 7615 +5
Branches 2227 2232 +5
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- Hits 5318 5316 -2
- Misses 735 738 +3
- Partials 1557 1561 +4
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For compatibility with less flexible Turbomole readers.
$ehtgroup in case the system is uncharged or has no unpaired electrons$periodicgroup for if there is at least one periodic dimension