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Surefire Report

Summary

[Summary] [Package List] [Test Cases]


Tests Errors Failures Skipped Success Rate Time
600 0 0 0 100% 322.0 s

Note: failures are anticipated and checked for with assertions while errors are unanticipated.


Package List

[Summary] [Package List] [Test Cases]


Package Tests Errors Failures Skipped Success Rate Time
ffx.potential.nonbonded 1 0 0 0 100% 0.170 s
ffx.potential.utils 3 0 0 0 100% 0.149 s
ffx.xray.parsers 6 0 0 0 100% 3.660 s
ffx.numerics.estimator 1 0 0 0 100% 8.008 s
ffx.numerics.spline 14 0 0 0 100% 0.207 s
ffx.numerics.integrate 7 0 0 0 100% 0.170 s
ffx.algorithms.groovy 83 0 0 0 100% 116.3 s
ffx.numerics.func1d 2 0 0 0 100% 0.032 s
ffx.numerics.multipole 68 0 0 0 100% 0.856 s
ffx.numerics.special 38 0 0 0 100% 0.574 s
ffx.xray 20 0 0 0 100% 30.80 s
ffx.realspace 1 0 0 0 100% 0.455 s
ffx.potential.parsers 1 0 0 0 100% 0.602 s
ffx.numerics.math 10 0 0 0 100% 0.206 s
ffx.numerics.fft 115 0 0 0 100% 2.981 s
ffx.crystal 13 0 0 0 100% 0.459 s
ffx.utilities 2 0 0 0 100% 0.031 s
ffx.potential.groovy 175 0 0 0 100% 136.6 s
ffx.algorithms.optimize 18 0 0 0 100% 19.07 s
ffx.potential.bonded 22 0 0 0 100% 0.669 s

Note: package statistics are not computed recursively, they only sum up all of its testsuites numbers.

ffx.potential.nonbonded

- Class Tests Errors Failures Skipped Success Rate Time
NeckIntegralTest 1 0 0 0 100% 0.170 s

ffx.potential.utils

- Class Tests Errors Failures Skipped Success Rate Time
SwitchFunctionTest 3 0 0 0 100% 0.149 s

ffx.xray.parsers

- Class Tests Errors Failures Skipped Success Rate Time
CIFFilterTest 2 0 0 0 100% 1.331 s
MTZFilterTest 4 0 0 0 100% 2.329 s

ffx.numerics.estimator

- Class Tests Errors Failures Skipped Success Rate Time
MBARHarmonicOscillatorsTest 1 0 0 0 100% 8.008 s

ffx.numerics.spline

- Class Tests Errors Failures Skipped Success Rate Time
UniformBSplineTest 14 0 0 0 100% 0.207 s

ffx.numerics.integrate

- Class Tests Errors Failures Skipped Success Rate Time
Integrate1DTest 6 0 0 0 100% 0.152 s
IntegrationTest 1 0 0 0 100% 0.018 s

ffx.algorithms.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SuperposeCrystalsTest 20 0 0 0 100% 3.731 s
DynamicsInitVelocitiesTest 1 0 0 0 100% 0.779 s
BARFilesTest 1 0 0 0 100% 0.047 s
OSTGradientTest 3 0 0 0 100% 1.940 s
MinimizeCrystalsTest 5 0 0 0 100% 6.196 s
ClusteringTest 2 0 0 0 100% 0.124 s
SimulatedAnnealingTest 1 0 0 0 100% 6.373 s
DynamicsBeemanBerendsenTest 1 0 0 0 100% 0.498 s
ThermodynamicsTest 21 0 0 0 100% 1.209 s
ManyBodyTest 7 0 0 0 100% 73.57 s
DynamicsRESPANVETest 1 0 0 0 100% 1.575 s
DynamicsNVTTest 1 0 0 0 100% 16.51 s
MinimizeTest 3 0 0 0 100% 1.211 s
BARDualTopologyTest 1 0 0 0 100% 0.031 s
DynamicsOpenMMRESPANVETest 1 0 0 0 100% 0.226 s
BARSingleTopologyTest 1 0 0 0 100% 0.033 s
DynamicsStochasticTest 9 0 0 0 100% 1.586 s
MBARFilesTest 1 0 0 0 100% 0.025 s
DynamicsNVETest 2 0 0 0 100% 0.655 s
DynamicsOpenMMStochasticTest 1 0 0 0 100% 0.021 s

ffx.numerics.func1d

- Class Tests Errors Failures Skipped Success Rate Time
QuasiLinearSwitchTest 2 0 0 0 100% 0.032 s

ffx.numerics.multipole

- Class Tests Errors Failures Skipped Success Rate Time
GKTensorQITest 12 0 0 0 100% 0.168 s
MultipoleTensorQITest 15 0 0 0 100% 0.213 s
MultipoleTensorTest 6 0 0 0 100% 0.049 s
MultipoleTensorQISIMDTest 2 0 0 0 100% 0.009 s
MultipoleTensorGlobalSIMDTest 2 0 0 0 100% 0.042 s
CombinedTensorTest 2 0 0 0 100% 0 s
GKTensorGlobalTest 12 0 0 0 100% 0.146 s
AMOEBAPlusMultipoleTensorGlobalTest 2 0 0 0 100% 0 s
MultipoleTensorGlobalTest 15 0 0 0 100% 0.229 s

ffx.numerics.special

- Class Tests Errors Failures Skipped Success Rate Time
ErfTest 12 0 0 0 100% 0.180 s
ModifiedBesselTest 26 0 0 0 100% 0.394 s

ffx.xray

- Class Tests Errors Failures Skipped Success Rate Time
CrystalReciprocalSpaceTest 2 0 0 0 100% 5.492 s
FormFactorTest 2 0 0 0 100% 0.062 s
XRayMinimizeTest 14 0 0 0 100% 25.14 s
FiniteDifferenceTest 1 0 0 0 100% 0.022 s
XRayManyBodyTest 1 0 0 0 100% 0.092 s

ffx.realspace

- Class Tests Errors Failures Skipped Success Rate Time
RealspaceManyBodyTest 1 0 0 0 100% 0.455 s

ffx.potential.parsers

- Class Tests Errors Failures Skipped Success Rate Time
ForceFieldFilterTest 1 0 0 0 100% 0.602 s

ffx.numerics.math

- Class Tests Errors Failures Skipped Success Rate Time
SquareRootTest 10 0 0 0 100% 0.206 s

ffx.numerics.fft

- Class Tests Errors Failures Skipped Success Rate Time
Real3DTest 4 0 0 0 100% 0.118 s
Complex3DParallelTest 8 0 0 0 100% 0.288 s
Complex3DTest 4 0 0 0 100% 0.123 s
Real3DParallelTest 8 0 0 0 100% 0.262 s
ComplexTest 72 0 0 0 100% 1.822 s
Complex2DTest 16 0 0 0 100% 0.310 s
RealTest 3 0 0 0 100% 0.058 s

ffx.crystal

- Class Tests Errors Failures Skipped Success Rate Time
ReflectionListTest 6 0 0 0 100% 0.366 s
CrystalVolumeDerivativeTest 7 0 0 0 100% 0.093 s

ffx.utilities

- Class Tests Errors Failures Skipped Success Rate Time
Hybrid36Test 2 0 0 0 100% 0.031 s

ffx.potential.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SaveAsPDBTest 2 0 0 0 100% 0.233 s
BiotypeTest 2 0 0 0 100% 0.204 s
OPLSAAEnergyTest 21 0 0 0 100% 9.131 s
MoveIntoUnitCellTest 2 0 0 0 100% 0.197 s
PhGradientTest 2 0 0 0 100% 2.837 s
TimerTest 2 0 0 0 100% 6.056 s
FFtoXMLTest 2 0 0 0 100% 0.250 s
VolumeTest 19 0 0 0 100% 14.34 s
SaveAsP1Test 2 0 0 0 100% 2.471 s
SolvatorTest 4 0 0 0 100% 1.692 s
EnergyTest 60 0 0 0 100% 24.33 s
SaveAsXYZTest 2 0 0 0 100% 0.303 s
ExportQETest 2 0 0 0 100% 0.171 s
PrepareSpaceGroupsTest 4 0 0 0 100% 26.33 s
Frac2CartTest 2 0 0 0 100% 0.169 s
ImportCIFTest 9 0 0 0 100% 0.929 s
LambdaGradientTest 4 0 0 0 100% 38.67 s
GKEnergyTest 32 0 0 0 100% 8.106 s
Cart2FracTest 2 0 0 0 100% 0.159 s

ffx.algorithms.optimize

- Class Tests Errors Failures Skipped Success Rate Time
PhRepexTest 2 0 0 0 100% 2.637 s
RotamerOptimizationTest 16 0 0 0 100% 16.43 s

ffx.potential.bonded

- Class Tests Errors Failures Skipped Success Rate Time
AngleTest 2 0 0 0 100% 0 s
MSNodeTest 3 0 0 0 100% 0 s
TorsionTest 1 0 0 0 100% 0 s
LoopClosureTest 1 0 0 0 100% 0.666 s
BondTest 6 0 0 0 100% 0.002 s
AtomTest 9 0 0 0 100% 0.001 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

testDecode 0 s
testEncode 0.006 s

ErfTest

testErf[0] 0.007 s
testErfc[0] 0.016 s
testErf[1] 0.015 s
testErfc[1] 0.014 s
testErf[2] 0.014 s
testErfc[2] 0.016 s
testErf[3] 0.017 s
testErfc[3] 0.016 s
testErf[4] 0.016 s
testErfc[4] 0.016 s
testErf[5] 0.015 s
testErfc[5] 0.015 s

Real3DTest

testConvolution[0] 0.035 s
testFft[0] 0.030 s
testConvolution[1] 0.022 s
testFft[1] 0.030 s

Complex3DParallelTest

testConvolution[0] 0.046 s
testFft[0] 0.042 s
testConvolution[1] 0.038 s
testFft[1] 0.038 s
testConvolution[2] 0.031 s
testFft[2] 0.029 s
testConvolution[3] 0.030 s
testFft[3] 0.030 s

Complex3DTest

testConvolution[0] 0.031 s
testFft[0] 0.031 s
testConvolution[1] 0.030 s
testFft[1] 0.029 s

MBARHarmonicOscillatorsTest

testMBAROscillators 8.007 s

Real3DParallelTest

testConvolution[0] 0.033 s
testFft[0] 0.031 s
testConvolution[1] 0.035 s
testFft[1] 0.037 s
testConvolution[2] 0.031 s
testFft[2] 0.030 s
testConvolution[3] 0.033 s
testFft[3] 0.029 s

QuasiLinearSwitchTest

testPoints[0] 0.018 s
testPoints[1] 0.013 s

GKTensorQITest

polarizationEnergyDirectTest 0.006 s
quadrupoleTensorTest 0.013 s
permanentEnergyAndGradientTest 0.010 s
chargeFiniteDifferenceTest 0.016 s
dipoleFiniteDifferenceTest 0.014 s
dipoleTensorTest 0.012 s
chargeTensorTest 0.015 s
polarizationEnergyAndGradientDirectTest 0.016 s
permanentEnergyTest 0.015 s
tensorAuxiliaryTest 0.015 s
polarizationEnergyTest 0.015 s
polarizationEnergyAndGradientTest 0.016 s

SquareRootTest

testInverseSqrt[0] 0.013 s
testSqrt[0] 0.023 s
testInverseSqrt[1] 0.020 s
testSqrt[1] 0.022 s
testInverseSqrt[2] 0.019 s
testSqrt[2] 0.023 s
testInverseSqrt[3] 0.021 s
testSqrt[3] 0.021 s
testInverseSqrt[4] 0.019 s
testSqrt[4] 0.021 s

MultipoleTensorQITest

multipoleTensorTest[0] 0.001 s
codeGenerationTest[0] 0.022 s
finiteDifferenceTest[0] 0.023 s
polarizationEnergyAndGradTest[0] 0.010 s
permanentMultipoleEnergyAndGradTest[0] 0.010 s
multipoleTensorTest[1] 0.011 s
codeGenerationTest[1] 0.012 s
finiteDifferenceTest[1] 0.013 s
polarizationEnergyAndGradTest[1] 0.014 s
permanentMultipoleEnergyAndGradTest[1] 0.015 s
multipoleTensorTest[2] 0.015 s
codeGenerationTest[2] 0.012 s
finiteDifferenceTest[2] 0.013 s
polarizationEnergyAndGradTest[2] 0.014 s
permanentMultipoleEnergyAndGradTest[2] 0.013 s

MultipoleTensorTest

tensorCountTest[0] 0 s
tensorIndexTest[0] 0.007 s
tensorCountTest[1] 0.008 s
tensorIndexTest[1] 0.009 s
tensorCountTest[2] 0.010 s
tensorIndexTest[2] 0.011 s

ComplexTest

testInterleavedSIMDNFFT[0] 0.123 s
testBlockedScalarNFFT[0] 0.048 s
testInterleavedScalarNFFT[0] 0.044 s
testInterleavedScalar[0] 0.024 s
testBlockedSIMDNFFT[0] 0.049 s
testBlockedSIMD[0] 0.029 s
testBlockedScalar[0] 0.019 s
testInterleavedSIMD[0] 0.014 s
testPreferredDimension[0] 0.011 s
testInterleavedSIMDNFFT[1] 0.056 s
testBlockedScalarNFFT[1] 0.039 s
testInterleavedScalarNFFT[1] 0.046 s
testInterleavedScalar[1] 0.020 s
testBlockedSIMDNFFT[1] 0.050 s
testBlockedSIMD[1] 0.020 s
testBlockedScalar[1] 0.025 s
testInterleavedSIMD[1] 0.024 s
testPreferredDimension[1] 0.018 s
testInterleavedSIMDNFFT[2] 0.046 s
testBlockedScalarNFFT[2] 0.043 s
testInterleavedScalarNFFT[2] 0.039 s
testInterleavedScalar[2] 0.022 s
testBlockedSIMDNFFT[2] 0.040 s
testBlockedSIMD[2] 0.019 s
testBlockedScalar[2] 0.022 s
testInterleavedSIMD[2] 0.022 s
testPreferredDimension[2] 0.018 s
testInterleavedSIMDNFFT[3] 0.033 s
testBlockedScalarNFFT[3] 0.027 s
testInterleavedScalarNFFT[3] 0.028 s
testInterleavedScalar[3] 0.016 s
testBlockedSIMDNFFT[3] 0.026 s
testBlockedSIMD[3] 0.018 s
testBlockedScalar[3] 0.015 s
testInterleavedSIMD[3] 0.017 s
testPreferredDimension[3] 0.018 s
testInterleavedSIMDNFFT[4] 0.024 s
testBlockedScalarNFFT[4] 0.021 s
testInterleavedScalarNFFT[4] 0.022 s
testInterleavedScalar[4] 0.017 s
testBlockedSIMDNFFT[4] 0.022 s
testBlockedSIMD[4] 0.020 s
testBlockedScalar[4] 0.019 s
testInterleavedSIMD[4] 0.018 s
testPreferredDimension[4] 0.018 s
testInterleavedSIMDNFFT[5] 0.019 s
testBlockedScalarNFFT[5] 0.017 s
testInterleavedScalarNFFT[5] 0.019 s
testInterleavedScalar[5] 0.018 s
testBlockedSIMDNFFT[5] 0.022 s
testBlockedSIMD[5] 0.017 s
testBlockedScalar[5] 0.018 s
testInterleavedSIMD[5] 0.015 s
testPreferredDimension[5] 0.017 s
testInterleavedSIMDNFFT[6] 0.024 s
testBlockedScalarNFFT[6] 0.018 s
testInterleavedScalarNFFT[6] 0.030 s
testInterleavedScalar[6] 0.019 s
testBlockedSIMDNFFT[6] 0.019 s
testBlockedSIMD[6] 0.018 s
testBlockedScalar[6] 0.019 s
testInterleavedSIMD[6] 0.019 s
testPreferredDimension[6] 0.017 s
testInterleavedSIMDNFFT[7] 0.018 s
testBlockedScalarNFFT[7] 0.016 s
testInterleavedScalarNFFT[7] 0.019 s
testInterleavedScalar[7] 0.016 s
testBlockedSIMDNFFT[7] 0.017 s
testBlockedSIMD[7] 0.020 s
testBlockedScalar[7] 0.017 s
testInterleavedSIMD[7] 0.018 s
testPreferredDimension[7] 0.017 s

MultipoleTensorQISIMDTest

polarizationEnergyAndGradientTest[0] 0.002 s
permanentMultipoleEnergyAndGradTest[0] 0.005 s

MultipoleTensorGlobalSIMDTest

polarizationEnergyAndGradientTest[0] 0.037 s
permanentMultipoleEnergyAndGradTest[0] 0.004 s

CombinedTensorTest

polarizationEnergyAndGradientTest[0] 0 s
permanentMultipoleEnergyAndGradTest[0] 0 s

Complex2DTest

testInterleavedScalar[0] 0.009 s
testBlockedScalarPacked[0] 0.021 s
testBlockedSIMDPacked[0] 0.021 s
testInterleavedSIMDPacked[0] 0.023 s
testBlockedSIMD[0] 0.023 s
testBlockedScalar[0] 0.017 s
testInterleavedSIMD[0] 0.022 s
testInterleavedScalarPacked[0] 0.020 s
testInterleavedScalar[1] 0.019 s
testBlockedScalarPacked[1] 0.014 s
testBlockedSIMDPacked[1] 0.014 s
testInterleavedSIMDPacked[1] 0.018 s
testBlockedSIMD[1] 0.021 s
testBlockedScalar[1] 0.023 s
testInterleavedSIMD[1] 0.020 s
testInterleavedScalarPacked[1] 0.021 s

GKTensorGlobalTest

polarizationEnergyDirectTest 0 s
quadrupoleTensorTest 0.010 s
permanentEnergyAndGradientTest 0.010 s
chargeFiniteDifferenceTest 0.012 s
dipoleFiniteDifferenceTest 0.012 s
dipoleTensorTest 0.014 s
chargeTensorTest 0.013 s
polarizationEnergyAndGradientDirectTest 0.014 s
permanentEnergyTest 0.013 s
tensorAuxiliaryTest 0.014 s
polarizationEnergyTest 0.014 s
polarizationEnergyAndGradientTest 0.015 s

Integrate1DTest

castToDoubleSetTest 0.027 s
testSinCosine 0.050 s
parallelTest 0.019 s
polynomialTest 0.014 s
testByBinIntegral 0.022 s
polynomialGrinderTest 0.018 s

ModifiedBesselTest

testFirstOrderModifiedBessel[0] 0.007 s
testZeroOrderModifiedBessel[0] 0.015 s
testFirstOrderModifiedBessel[1] 0.014 s
testZeroOrderModifiedBessel[1] 0.014 s
testFirstOrderModifiedBessel[2] 0.015 s
testZeroOrderModifiedBessel[2] 0.015 s
testFirstOrderModifiedBessel[3] 0.016 s
testZeroOrderModifiedBessel[3] 0.016 s
testFirstOrderModifiedBessel[4] 0.017 s
testZeroOrderModifiedBessel[4] 0.016 s
testFirstOrderModifiedBessel[5] 0.015 s
testZeroOrderModifiedBessel[5] 0.014 s
testFirstOrderModifiedBessel[6] 0.015 s
testZeroOrderModifiedBessel[6] 0.016 s
testFirstOrderModifiedBessel[7] 0.015 s
testZeroOrderModifiedBessel[7] 0.015 s
testFirstOrderModifiedBessel[8] 0.015 s
testZeroOrderModifiedBessel[8] 0.016 s
testFirstOrderModifiedBessel[9] 0.017 s
testZeroOrderModifiedBessel[9] 0.014 s
testFirstOrderModifiedBessel[10] 0.015 s
testZeroOrderModifiedBessel[10] 0.015 s
testFirstOrderModifiedBessel[11] 0.014 s
testZeroOrderModifiedBessel[11] 0.016 s
testFirstOrderModifiedBessel[12] 0.016 s
testZeroOrderModifiedBessel[12] 0.016 s

AMOEBAPlusMultipoleTensorGlobalTest

inducedDipoleEnergyAndGradient[0] 0 s
permanentMultipoleEnergyAndGradTest[0] 0 s

MultipoleTensorGlobalTest

multipoleTensorTest[0] 0.032 s
finiteDifferenceTest[0] 0.016 s
codingGenerationTest[0] 0.033 s
polarizationEnergyAndGradTest[0] 0.009 s
permanentMultipoleEnergyAndGradTest[0] 0.008 s
multipoleTensorTest[1] 0.017 s
finiteDifferenceTest[1] 0.012 s
codingGenerationTest[1] 0.008 s
polarizationEnergyAndGradTest[1] 0.010 s
permanentMultipoleEnergyAndGradTest[1] 0.012 s
multipoleTensorTest[2] 0.012 s
finiteDifferenceTest[2] 0.012 s
codingGenerationTest[2] 0.011 s
polarizationEnergyAndGradTest[2] 0.010 s
permanentMultipoleEnergyAndGradTest[2] 0.012 s

IntegrationTest

integrationTest 0.016 s

UniformBSplineTest

testBSpline[0] 0.015 s
testBSplineDerivatives[0] 0.011 s
testBSpline[1] 0.013 s
testBSplineDerivatives[1] 0.013 s
testBSpline[2] 0.014 s
testBSplineDerivatives[2] 0.015 s
testBSpline[3] 0.015 s
testBSplineDerivatives[3] 0.015 s
testBSpline[4] 0.016 s
testBSplineDerivatives[4] 0.016 s
testBSpline[5] 0.015 s
testBSplineDerivatives[5] 0.013 s
testBSpline[6] 0.015 s
testBSplineDerivatives[6] 0.016 s

RealTest

testFft[0] 0.013 s
testFft[1] 0.021 s
testFft[2] 0.022 s

ReflectionListTest

testreflections[0] 0.205 s
testsize[0] 0.108 s
testreflections[1] 0.011 s
testsize[1] 0.010 s
testreflections[2] 0.011 s
testsize[2] 0.010 s

CrystalVolumeDerivativeTest

finiteDifferenceTest[0] 0.006 s
finiteDifferenceTest[1] 0.012 s
finiteDifferenceTest[2] 0.013 s
finiteDifferenceTest[3] 0.013 s
finiteDifferenceTest[4] 0.013 s
finiteDifferenceTest[5] 0.014 s
finiteDifferenceTest[6] 0.014 s

SaveAsPDBTest

testSaveAsPDBHelp 0.024 s
testSaveAsPDB 0.207 s

AngleTest

Angle_getCommonBond 0 s
Angle_getOtherBond 0 s

ForceFieldFilterTest

testParse 0.596 s

BiotypeTest

testBiotype 0.151 s
testBiotypeHelp 0.052 s

OPLSAAEnergyTest

testGradient[0] 0.562 s
testLambdaGradient[0] 1.386 s
testEnergy[0] 0.166 s
testGradient[1] 0.524 s
testLambdaGradient[1] 1.374 s
testEnergy[1] 0.245 s
testGradient[2] 0.410 s
testLambdaGradient[2] 0.696 s
testEnergy[2] 0.178 s
testGradient[3] 0.329 s
testLambdaGradient[3] 0.612 s
testEnergy[3] 0.153 s
testGradient[4] 0.192 s
testLambdaGradient[4] 0.419 s
testEnergy[4] 0.119 s
testGradient[5] 0.163 s
testLambdaGradient[5] 0.621 s
testEnergy[5] 0.128 s
testGradient[6] 0.200 s
testLambdaGradient[6] 0.517 s
testEnergy[6] 0.134 s

MoveIntoUnitCellTest

testMoveIntoUnitCell 0.160 s
testMoveIntoUnitCellHelp 0.036 s

PhGradientTest

testEndStateEnergyAndGradient[0] 1.631 s
testEndStateEnergyAndGradient[1] 1.205 s

TimerTest

testTimer 6.020 s
testTimerHelp 0.035 s

FFtoXMLTest

testFFtoXMLHelp 0.123 s
testFFtoXML 0.125 s

VolumeTest

testGaussVolEthylbenzene 0.163 s
testConnollyVDWCrambin 0.344 s
testGaussVolButane 0.094 s
testConnollySEVHydrogenCrambin 0.776 s
testConnollyMolecularHydrogenCrambin 0.561 s
testConnollyMolecularEthylbenzene 0.102 s
testConnollySEVHydrogenEthylbenzeneDerivatives 3.839 s
testConnollyMolecularHydrogenEthylbenzene 0.101 s
testGaussVolCrambin 0.295 s
testConnollySEVCrambin 0.330 s
testConnollyMolecularHydrogenButane 0.094 s
testGaussVolHydrogenEthylbenzeneDerivatives 4.672 s
testGaussVolCrambinDerivatives 2.178 s
testConnollySEVHydrogenButane 0.082 s
testConnollySEVHydrogenEthylbenzene 0.090 s
testConnollySEVButane 0.097 s
testConnollyMolecularCrambin 0.330 s
testConnollySEVEthylbenzene 0.098 s
testConnollyMolecularButane 0.095 s

SaveAsP1Test

testSaveAsP1 2.435 s
testSaveAsP1Help 0.033 s

SolvatorTest

testSolvator[0] 0.045 s
testSolvator[1] 0.623 s
testSolvator[2] 0.526 s
testSolvator[3] 0.495 s

SwitchFunctionTest

testPowerInterpolation 0.072 s
multSwitchTest 0.022 s
trigTest 0.050 s

MSNodeTest

MSNode_equals 0 s
MSNode_constructor 0 s
MSNode_destroy 0 s

EnergyTest

testGradient[0] 0.029 s
testLambdaGradient[0] 0.033 s
testEnergy[0] 2.713 s
testOpenMMEnergy[0] 0.032 s
testGradient[1] 0.034 s
testLambdaGradient[1] 0.048 s
testEnergy[1] 0.050 s
testOpenMMEnergy[1] 0.053 s
testGradient[2] 0.042 s
testLambdaGradient[2] 0.033 s
testEnergy[2] 0.032 s
testOpenMMEnergy[2] 0.034 s
testGradient[3] 0.250 s
testLambdaGradient[3] 0.663 s
testEnergy[3] 0.118 s
testOpenMMEnergy[3] 0.035 s
testGradient[4] 0.035 s
testLambdaGradient[4] 0.039 s
testEnergy[4] 0.579 s
testOpenMMEnergy[4] 0.036 s
testGradient[5] 0.346 s
testLambdaGradient[5] 1.042 s
testEnergy[5] 0.150 s
testOpenMMEnergy[5] 0.032 s
testGradient[6] 0.322 s
testLambdaGradient[6] 1.002 s
testEnergy[6] 0.157 s
testOpenMMEnergy[6] 0.032 s
testGradient[7] 0.243 s
testLambdaGradient[7] 0.670 s
testEnergy[7] 0.173 s
testOpenMMEnergy[7] 0.044 s
testGradient[8] 0.044 s
testLambdaGradient[8] 0.040 s
testEnergy[8] 3.249 s
testOpenMMEnergy[8] 0.031 s
testGradient[9] 0.033 s
testLambdaGradient[9] 0.036 s
testEnergy[9] 2.678 s
testOpenMMEnergy[9] 0.033 s
testGradient[10] 0.513 s
testLambdaGradient[10] 1.008 s
testEnergy[10] 0.157 s
testOpenMMEnergy[10] 0.049 s
testGradient[11] 0.584 s
testLambdaGradient[11] 1.707 s
testEnergy[11] 0.242 s
testOpenMMEnergy[11] 0.036 s
testGradient[12] 0.362 s
testLambdaGradient[12] 0.826 s
testEnergy[12] 0.117 s
testOpenMMEnergy[12] 0.039 s
testGradient[13] 0.452 s
testLambdaGradient[13] 1.003 s
testEnergy[13] 0.204 s
testOpenMMEnergy[13] 0.034 s
testGradient[14] 0.397 s
testLambdaGradient[14] 1.133 s
testEnergy[14] 0.187 s
testOpenMMEnergy[14] 0.036 s

SaveAsXYZTest

testSaveAsXYZHelp 0.036 s
testSaveAsXYZ 0.266 s

TorsionTest

Torsion_constructor 0 s

ExportQETest

testXYZtoQEHelp 0.051 s
testXYZtoQE 0.117 s

LoopClosureTest

loopTest[0] 0.665 s

PrepareSpaceGroupsTest

testPrepareSpaceGroups 13.31 s
testPrepareSpaceGroupsAChiral 9.622 s
testPrepareSpaceGroupHelp 0.046 s
testPrepareSpaceGroupsChiral 3.358 s

Frac2CartTest

testFrac2CartHelp 0.046 s
testFrac2Cart 0.122 s

BondTest

Bond_formsAngleWith 0 s
Bond_getCommonAtom 0 s
Bond_constructor 0 s
Bond_update 0 s
Bond_getOtherAtom2 0 s
Bond_getOtherAtom 0.001 s

ImportCIFTest

testImportCIFarc 0.199 s
testImportCIFpdb 0.131 s
testImportCIFWriteAsCIF 0.067 s
testImportCIFzPrimeChallenge 0.113 s
testImportCIFHelp 0.045 s
testImportCIFNoHydrogen 0.076 s
testImportCIF 0.075 s
testImportCIFdisulfide 0.097 s
testImportCIFMultipleMolecules 0.123 s

LambdaGradientTest

testLambdaGradientSymOp 21.74 s
testLambdaGradient 4.696 s
testLambdaGradientHelp 0.058 s
testLambdaGradientIntermolecularSoftcore 12.18 s

GKEnergyTest

testGradient[0] 0.040 s
testLambdaGradient[0] 0.039 s
testEnergy[0] 1.185 s
testOpenMMEnergy[0] 0.035 s
testGradient[1] 0.048 s
testLambdaGradient[1] 0.048 s
testEnergy[1] 0.613 s
testOpenMMEnergy[1] 0.035 s
testGradient[2] 0.049 s
testLambdaGradient[2] 0.053 s
testEnergy[2] 0.997 s
testOpenMMEnergy[2] 0.035 s
testGradient[3] 0.043 s
testLambdaGradient[3] 0.046 s
testEnergy[3] 0.938 s
testOpenMMEnergy[3] 0.034 s
testGradient[4] 0.037 s
testLambdaGradient[4] 0.043 s
testEnergy[4] 0.827 s
testOpenMMEnergy[4] 0.038 s
testGradient[5] 0.045 s
testLambdaGradient[5] 0.038 s
testEnergy[5] 0.830 s
testOpenMMEnergy[5] 0.039 s
testGradient[6] 0.038 s
testLambdaGradient[6] 0.036 s
testEnergy[6] 0.828 s
testOpenMMEnergy[6] 0.036 s
testGradient[7] 0.042 s
testLambdaGradient[7] 0.049 s
testEnergy[7] 0.887 s
testOpenMMEnergy[7] 0.051 s

NeckIntegralTest

testSettingConstants 0.168 s

Cart2FracTest

testCart2FractHelp 0.044 s
testCart2Frac 0.113 s

AtomTest

Atom_constructor3 0 s
Atom_constructor4 0 s
Atom_constructor 0 s
Atom_getBond 0 s
Atom_addTrajectoryCoords 0 s
Atom_equals 0 s
Atom_getNumBonds 0 s
Atom_destroy 0 s
Atom_isBonded 0 s

SuperposeCrystalsTest

testBaseSingleMTSuperposeCrystals2 0.172 s
testBaseSingleSuperposeCrystalsHandedness 0.136 s
testBaseAverageSuperposeCrystalsHydrogen 0.124 s
testAutoSymGeneration 0.864 s
testBaseSingleMTSuperposeCrystals 0.416 s
testBaseSingleSuperposeCrystalsHydrogen 0.142 s
testSuperposeCrystalsLongMolecule 0.176 s
testBaseAverageSuperposeCrystalsAlchemicalAtoms 0.192 s
testBaseSingleAUSuperposeCrystals 0.103 s
testBaseSingleSuperposeCrystalsZPrime2 0.149 s
testBaseAverageSuperposeCrystalsHandedness 0.088 s
testBaseSingleSuperposeCrystalsSohnckeGroup 0.081 s
testBaseAverageSuperposeCrystalsSohnckeGroup 0.088 s
testBaseAverageSuperposeCrystals 0.097 s
testBaseSingleSuperposeCrystalsSmallProtein 0.226 s
testBaseAverageSuperposeCrystalsSmallProtein 0.234 s
testBaseAverageSuperposeCrystalsZPrime2 0.135 s
testBaseAverageSuperposeCrystalsPrintSym 0.145 s
testSuperposeCrystalsHelp 0.038 s
testBaseSingleSuperposeCrystals 0.124 s

DynamicsInitVelocitiesTest

testDynamicsInitVelocities[0] 0.777 s

BARFilesTest

testBARHelp 0.046 s

OSTGradientTest

testOSTGradient[0] 1.225 s
testMetaDynamicsGradient[0] 0.668 s
testOSTBiasHelp[0] 0.045 s

MinimizeCrystalsTest

testCrystalMinFractional 1.859 s
testCrystalMinHelp 0.033 s
testCrystalMinCoords 0.545 s
testCrystalMinConvergenceCriteria 2.063 s
testCrystalMinIterations 1.693 s

ClusteringTest

testClusterHelp 0.032 s
testBaseCluster 0.090 s

SimulatedAnnealingTest

testSimulatedAnnealing[0] 6.372 s

DynamicsBeemanBerendsenTest

testDynamicsBeemanBerendsen[0] 0.497 s

PhRepexTest

testPhRepexExchangeValidity 1.342 s
testPhRepexRestarts 1.294 s

ThermodynamicsTest

testThermodynamics[0] 0.094 s
testThermodynamics[1] 0.033 s
testThermodynamics[2] 0.034 s
testThermodynamics[3] 0.036 s
testThermodynamics[4] 0.042 s
testThermodynamics[5] 0.033 s
testThermodynamics[6] 0.032 s
testThermodynamics[7] 0.035 s
testThermodynamics[8] 0.253 s
testThermodynamics[9] 0.034 s
testThermodynamics[10] 0.031 s
testThermodynamics[11] 0.031 s
testThermodynamics[12] 0.198 s
testThermodynamics[13] 0.034 s
testThermodynamics[14] 0.034 s
testThermodynamics[15] 0.032 s
testThermodynamics[16] 0.073 s
testThermodynamics[17] 0.032 s
testThermodynamics[18] 0.034 s
testThermodynamics[19] 0.037 s
testThermodynamics[20] 0.044 s

ManyBodyTest

testManyBodyBoxOptimization 12.87 s
testManyBodyBoxRestart 6.515 s
testManyBodyRestart 2.259 s
testManyBodyTitration 9.631 s
testManyBodyGlobal 27.38 s
testManyBodyMonteCarlo 14.84 s
testManyBodyHelp 0.070 s

DynamicsRESPANVETest

testRESPANVE[0] 1.571 s

DynamicsNVTTest

testDynamicsNVT[0] 16.50 s

MinimizeTest

testMinimizeIterations 0.581 s
testMinimizeConvergenceCriteria 0.586 s
testMinimizeHelp 0.043 s

BARDualTopologyTest

testBARHelp 0.030 s

DynamicsOpenMMRESPANVETest

testDynamicsOpenMMRESPANVE[0] 0.219 s

BARSingleTopologyTest

testBARHelp 0.032 s

DynamicsStochasticTest

testDynamicsStochasticRandomSeed[0] 0.486 s
testDynamicsStochasticRandomSeedFriction0[0] 0.021 s
testDynamicsStochasticRandomSeedFriction01[0] 0.020 s
testDynamicsStochasticRandomSeed[1] 0.022 s
testDynamicsStochasticRandomSeedFriction0[1] 0.472 s
testDynamicsStochasticRandomSeedFriction01[1] 0.021 s
testDynamicsStochasticRandomSeed[2] 0.025 s
testDynamicsStochasticRandomSeedFriction0[2] 0.025 s
testDynamicsStochasticRandomSeedFriction01[2] 0.491 s

MBARFilesTest

testMBARFiles 0.024 s

RotamerOptimizationTest

testSelfEnergyElimination[0] 1.010 s
testPairEnergyElimination[0] 1.081 s
testSelfEnergyElimination[1] 0.955 s
testPairEnergyElimination[1] 1.001 s
testSelfEnergyElimination[2] 0.923 s
testPairEnergyElimination[2] 0.899 s
testSelfEnergyElimination[3] 1.041 s
testPairEnergyElimination[3] 1.205 s
testSelfEnergyElimination[4] 1.027 s
testPairEnergyElimination[4] 0.971 s
testSelfEnergyElimination[5] 0.952 s
testPairEnergyElimination[5] 1.009 s
testSelfEnergyElimination[6] 0.925 s
testPairEnergyElimination[6] 0.935 s
testSelfEnergyElimination[7] 1.370 s
testPairEnergyElimination[7] 1.123 s

DynamicsNVETest

testDynamicsNVE[0] 0.610 s
testDynamicsHelp[0] 0.045 s

DynamicsOpenMMStochasticTest

testDynamicsOpenMMStochastic[0] 0.020 s

CIFFilterTest

testCIFFilter2DRM 0.337 s
testCIFFilter3DYC 0.991 s

CrystalReciprocalSpaceTest

test1NSFPermanent 3.064 s
test1N7SPermanent 2.425 s

FormFactorTest

testCarbonfrho 0.025 s
testCarbonFF 0.032 s

XRayMinimizeTest

testSplineFCTOESQ[0] 4.602 s
testSplineFOTOESQ[0] 3.318 s
testSplineF1F2[0] 3.362 s
testSplineFOFC[0] 3.296 s
testScaleBulk[0] 3.376 s
testSigmaA[0] 3.955 s
testCrystalStats[0] 3.028 s
testSplineFCTOESQ[1] 0.017 s
testSplineFOTOESQ[1] 0.020 s
testSplineF1F2[1] 0.023 s
testSplineFOFC[1] 0.030 s
testScaleBulk[1] 0.033 s
testSigmaA[1] 0.035 s
testCrystalStats[1] 0.034 s

FiniteDifferenceTest

testFiniteDifferences[0] 0.019 s

RealspaceManyBodyTest

testManyBodyHelp 0.449 s

MTZFilterTest

testMTZParams 1.021 s
testMTZReflectionList 0.094 s
testMTZReadFile 0.619 s
testMTZHKL 0.593 s

XRayManyBodyTest

testManyBodyHelp 0.090 s