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37 * This implements basic nblib utility tests
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
44 #include <gtest/gtest.h>
46 #include "nblib/gmxsetup.h"
47 #include "nblib/kerneloptions.h"
48 #include "nblib/simulationstate.h"
49 #include "nblib/tests/testsystems.h"
50 #include "gromacs/utility/arrayref.h"
58 TEST(NBlibTest, GmxForceCalculatorCanCompute)
60 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::GROMOS43A1);
61 SimulationState simState = argonSystemBuilder.setupSimulationState();
62 NBKernelOptions options = NBKernelOptions();
63 options.nbnxmSimd = SimdKernels::SimdNo;
64 std::unique_ptr<GmxForceCalculator> gmxForceCalculator =
65 nblib::GmxSetupDirector::setupGmxForceCalculator(simState, options);
66 EXPECT_NO_THROW(gmxForceCalculator->compute(simState.coordinates(), simState.forces()));
69 TEST(NBlibTest, CanSetupStepWorkload)
71 NBKernelOptions options;
72 EXPECT_NO_THROW(NbvSetupUtil{}.setupStepWorkload(options));
75 TEST(NBlibTest, GmxForceCalculatorCanSetupInteractionConst)
77 NBKernelOptions options;
78 EXPECT_NO_THROW(NbvSetupUtil{}.setupInteractionConst(options));