MolarVerse / PQ

https://molarverse.github.io/PQ/
GNU General Public License v3.0
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Implementation of opt related classes #62

Closed 97gamjak closed 2 weeks ago

97gamjak commented 2 weeks ago

The optimization feature is still not ready - not even the most simplest case.

But however a lot of refactoring was necessary, therefore updating at least the dev branch.

codecov[bot] commented 2 weeks ago

Codecov Report

Attention: Patch coverage is 61.41479% with 240 lines in your changes missing coverage. Please review.

Project coverage is 78.42%. Comparing base (5bb349c) to head (8a9631b). Report is 2 commits behind head on dev.

Files Patch % Lines
src/setup/optimizerSetup.cpp 0.00% 57 Missing :warning:
src/simulationBox/simulationBox.cpp 61.72% 31 Missing :warning:
src/setup/qmmmSetup.cpp 0.00% 24 Missing :warning:
src/opt/evaluator/evaluator.cpp 0.00% 18 Missing :warning:
src/settings/settings.cpp 72.72% 14 Missing and 4 partials :warning:
src/setup/qmSetup.cpp 64.28% 12 Missing and 3 partials :warning:
src/engine/optEngine.cpp 0.00% 12 Missing :warning:
src/physicalData/physicalData_standardMethods.cpp 90.62% 12 Missing :warning:
src/settings/optimizerSettings.cpp 71.87% 9 Missing :warning:
src/opt/evaluator/mmEvaluator.cpp 0.00% 7 Missing :warning:
... and 14 more
Additional details and impacted files ```diff @@ Coverage Diff @@ ## dev #62 +/- ## ========================================== - Coverage 79.66% 78.42% -1.25% ========================================== Files 283 298 +15 Lines 8463 8731 +268 Branches 3113 3242 +129 ========================================== + Hits 6742 6847 +105 - Misses 1692 1851 +159 - Partials 29 33 +4 ```

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