Add carbene species constraint - #1187

Merged

KEHANG merged 9 commits into

carbene_constraint

Sep 7, 2017

Commits on Sep 7, 2017

Add getSingletCarbeneCount method to Molecule class
mliu49
committed
8ae9ad3
Add unit test for getSingletCarbeneCount()
mliu49
committed
e9737a7
Add species constraint for maxSingletCarbenes
mliu49
committed
78f8e79
Add species constraint for maxCarbeneRadicals
mliu49
committed
a71417b
Add unit tests for species constraints
mliu49
committed
d9b678c
Adjust spacing in commented input file
mliu49
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7fa9031
Add new species constraints to commented input file
mliu49
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88ded18
Add new species constraints to user documentation
mliu49
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2dfbe62
add comments for forbidden structure check process

KEHANG
authored and
mliu49
committed
09ef13c