MolarVerse / PQ

https://molarverse.github.io/PQ/
GNU General Public License v3.0
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Kokkos impl potential and integrator #50

Closed galjos closed 1 month ago

galjos commented 1 month ago

Kokkos implementation of:

Additionally, a custom profiler "timings" was added to make function call time visible.

codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 64.85320% with 407 lines in your changes are missing coverage. Please review.

Project coverage is 77.16%. Comparing base (9aca8bc) to head (3756038).

Files Patch % Lines
src/engine/engineOutput.cpp 22.68% 75 Missing :warning:
src/output/timingsOutput.cpp 0.00% 62 Missing :warning:
src/setup/outputFilesSetup.cpp 0.00% 43 Missing :warning:
src/timings/timer.cpp 32.69% 35 Missing :warning:
src/thermostat/noseHooverThermostat.cpp 0.00% 33 Missing :warning:
src/engine/ringPolymerEngine.cpp 0.00% 27 Missing :warning:
include/engine/engineOutput.hpp 13.33% 13 Missing :warning:
src/timings/globalTimer.cpp 0.00% 13 Missing :warning:
src/settings/outputFileSettings.cpp 0.00% 12 Missing :warning:
src/thermostat/velocityRescalingThermostat.cpp 0.00% 11 Missing :warning:
... and 16 more
Additional details and impacted files ```diff @@ Coverage Diff @@ ## dev #50 +/- ## ========================================== - Coverage 78.41% 77.16% -1.26% ========================================== Files 260 266 +6 Lines 6538 7143 +605 Branches 2435 2617 +182 ========================================== + Hits 5127 5512 +385 - Misses 1391 1611 +220 Partials 20 20 ```

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