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curcuma
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Issues
A
scripts\deploy_unix_github.sh
 3 1
A
src\capabilities\polybuild.cpp
0 1 1
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src\capabilities\polybuild.h
7 1 1
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src\capabilities\qmdfffit.cpp
26 12 1
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src\capabilities\rmsdtraj.h
13 18 1
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src\helpers\tblite_helper.cpp
2 3 1
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src\capabilities\analysenciplot.cpp
38 3 1
A
src\core\qm_methods\xtbinterface.h
0 1 1
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src\helpers\xtb_helper.cpp
6 2 1
A
test_cases\AAAbGal.cpp
22 3 1
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src\core\energycalculator.h
9 21 1
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src\core\forcefield.h
2 8 1
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src\capabilities\optimiser\LevMarNEBPseudoFF.h
21 1 2
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src\capabilities\pairmapper.cpp
80 6 2
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src\core\qm_methods\eht.h
4 2 2
A
src\core\orcainterface.cpp
11 1 2
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src\capabilities\optimiser\lbfgs.cpp
58 1 2
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src\tools\general.h
98 10 2
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src\core\qmdff_par.h
36 3 2
A
src\capabilities\docking.cpp
80 3 2