Interfaces to ChemShell #208
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@JanosJiri, budes mit cas. |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #208 +/- ##
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Coverage 84.05% 84.05%
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Files 47 47
Lines 6599 6599
Branches 764 764
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Hits 5547 5547
Misses 853 853
Partials 199 199
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Adding ChemShell interface for QM/MM calculation. Both standard and LZ version.