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curcuma
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Issues
A
src\core\energy_calculators\qm_methods\xtb_method.cpp
21 3 -
A
src\capabilities\rmsd.h
82 30 -
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src\core\energy_calculators\qm_methods\dispersion_method.cpp
28 4 -
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src\capabilities\rmsd\rmsd_assignment.cpp
11 1 -
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src\core\energy_calculators\qm_methods\xtb_method.h
3 2 -
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src\capabilities\rmsd\rmsd_costmatrix.cpp
14 1 -
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src\capabilities\optimisation\lbfgs.h
24 1 -
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src\capabilities\rmsd\rmsd_functions.h
10 1 -
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src\core\energy_calculators\qm_methods\qm_driver.cpp
2 1 -
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src\capabilities\rmsd\rmsd_strategies.h
16 1 -
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.github\workflows\ccpp.yml
 12 -
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src\core\config_manager.h
14 2 -
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src\core\energy_calculators\qm_methods\xtbinterface.h
5 4 -
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src\core\fileiterator.h
0 6 -
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src\core\energycalculator_enums.h
10 1 -
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src\core\energy_calculators\qm_methods\gfnff_method.h
4 3 -
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src\core\energy_calculators\qm_methods\eht_parameters.cpp
23 1 -
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src\core\energy_calculators\ff_methods\qmdff_terms.h
0 1 -
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src\core\energy_calculators\ff_methods\cg_potentials.cpp
19 1 -
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src\capabilities\c_code\interface.h
0 1 -