conradhuebler/curcuma

master

curcuma

Grade	Name	Complexity	Churn	Issues
F	src\core\energy_calculators\ff_methods\eigen_uff.cpp	322	3	24
F	src\capabilities\simplemd.cpp	432	68	18
F	src\core\energy_calculators\ff_methods\qmdff.cpp	187	3	17
B	test_cases\cli\test_utils.sh		3	14
B	src\capabilities\rmsd\rmsd_strategies.cpp	144	1	14
B	src\capabilities\optimisation\modern_optimizer_simple.cpp	132	3	14
F	src\main.cpp	347	64	12
D	src\capabilities\confscan.cpp	307	54	10
A	src\core\energy_calculators\ff_methods\forcefield.cpp	203	5	10
D	src\capabilities\curcumaopt.cpp	126	38	9
A	src\capabilities\confsearch.h	1	7	9
B	src\core\energycalculator.cpp	130	36	9
B	src\capabilities\analysis.cpp	343	8	9
A	src\capabilities\optimizer_factory.cpp	54	1	8
F	src\core\molecule.cpp	415	41	8
A	src\capabilities\tda_engine.cpp	125	2	8
B	src\capabilities\casino.cpp	258	3	7
A	src\core\energy_calculators\qm_methods\gfnff.h	3	2	7
B	src\core\energy_calculators\ff_methods\qmdff.h	26	3	7
B	src\core\energy_calculators\ff_methods\eigen_uff.h	27	3	7