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Surefire Report

Summary

[Summary] [Package List] [Test Cases]


Tests Errors Failures Skipped Success Rate Time
599 0 0 0 100% 319.0 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% 0.180 s
ffx.potential.utils 3 0 0 0 100% 0.190 s
ffx.xray.parsers 6 0 0 0 100% 3.704 s
ffx.numerics.estimator 1 0 0 0 100% 8.230 s
ffx.numerics.spline 14 0 0 0 100% 0.201 s
ffx.numerics.integrate 7 0 0 0 100% 0.170 s
ffx.algorithms.groovy 82 0 0 0 100% 115.3 s
ffx.numerics.func1d 2 0 0 0 100% 0.026 s
ffx.numerics.multipole 68 0 0 0 100% 0.856 s
ffx.numerics.special 38 0 0 0 100% 0.566 s
ffx.xray 20 0 0 0 100% 31.42 s
ffx.realspace 1 0 0 0 100% 0.453 s
ffx.potential.parsers 1 0 0 0 100% 0.734 s
ffx.numerics.math 10 0 0 0 100% 0.210 s
ffx.numerics.fft 115 0 0 0 100% 2.908 s
ffx.crystal 13 0 0 0 100% 0.487 s
ffx.utilities 2 0 0 0 100% 0.032 s
ffx.potential.groovy 175 0 0 0 100% 133.9 s
ffx.algorithms.optimize 18 0 0 0 100% 18.71 s
ffx.potential.bonded 22 0 0 0 100% 0.682 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% 0.180 s

ffx.potential.utils

- Class Tests Errors Failures Skipped Success Rate Time
SwitchFunctionTest 3 0 0 0 100% 0.190 s

ffx.xray.parsers

- Class Tests Errors Failures Skipped Success Rate Time
CIFFilterTest 2 0 0 0 100% 1.280 s
MTZFilterTest 4 0 0 0 100% 2.424 s

ffx.numerics.estimator

- Class Tests Errors Failures Skipped Success Rate Time
MBARHarmonicOscillatorsTest 1 0 0 0 100% 8.230 s

ffx.numerics.spline

- Class Tests Errors Failures Skipped Success Rate Time
UniformBSplineTest 14 0 0 0 100% 0.201 s

ffx.numerics.integrate

- Class Tests Errors Failures Skipped Success Rate Time
Integrate1DTest 6 0 0 0 100% 0.155 s
IntegrationTest 1 0 0 0 100% 0.015 s

ffx.algorithms.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SuperposeCrystalsTest 19 0 0 0 100% 2.966 s
DynamicsInitVelocitiesTest 1 0 0 0 100% 0.757 s
BARFilesTest 1 0 0 0 100% 0.036 s
OSTGradientTest 3 0 0 0 100% 2.077 s
MinimizeCrystalsTest 5 0 0 0 100% 6.324 s
ClusteringTest 2 0 0 0 100% 0.128 s
SimulatedAnnealingTest 1 0 0 0 100% 6.701 s
DynamicsBeemanBerendsenTest 1 0 0 0 100% 0.489 s
ThermodynamicsTest 21 0 0 0 100% 1.079 s
ManyBodyTest 7 0 0 0 100% 72.33 s
DynamicsRESPANVETest 1 0 0 0 100% 1.506 s
DynamicsNVTTest 1 0 0 0 100% 17.06 s
MinimizeTest 3 0 0 0 100% 1.119 s
BARDualTopologyTest 1 0 0 0 100% 0.042 s
DynamicsOpenMMRESPANVETest 1 0 0 0 100% 0.226 s
BARSingleTopologyTest 1 0 0 0 100% 0.053 s
DynamicsStochasticTest 9 0 0 0 100% 1.725 s
MBARFilesTest 1 0 0 0 100% 0.024 s
DynamicsNVETest 2 0 0 0 100% 0.632 s
DynamicsOpenMMStochasticTest 1 0 0 0 100% 0.020 s

ffx.numerics.func1d

- Class Tests Errors Failures Skipped Success Rate Time
QuasiLinearSwitchTest 2 0 0 0 100% 0.026 s

ffx.numerics.multipole

- Class Tests Errors Failures Skipped Success Rate Time
GKTensorQITest 12 0 0 0 100% 0.152 s
MultipoleTensorQITest 15 0 0 0 100% 0.199 s
MultipoleTensorTest 6 0 0 0 100% 0.049 s
MultipoleTensorQISIMDTest 2 0 0 0 100% 0.015 s
MultipoleTensorGlobalSIMDTest 2 0 0 0 100% 0.046 s
CombinedTensorTest 2 0 0 0 100% 0.001 s
GKTensorGlobalTest 12 0 0 0 100% 0.138 s
AMOEBAPlusMultipoleTensorGlobalTest 2 0 0 0 100% 0.001 s
MultipoleTensorGlobalTest 15 0 0 0 100% 0.255 s

ffx.numerics.special

- Class Tests Errors Failures Skipped Success Rate Time
ErfTest 12 0 0 0 100% 0.176 s
ModifiedBesselTest 26 0 0 0 100% 0.390 s

ffx.xray

- Class Tests Errors Failures Skipped Success Rate Time
CrystalReciprocalSpaceTest 2 0 0 0 100% 5.392 s
FormFactorTest 2 0 0 0 100% 0.069 s
XRayMinimizeTest 14 0 0 0 100% 25.86 s
FiniteDifferenceTest 1 0 0 0 100% 0.023 s
XRayManyBodyTest 1 0 0 0 100% 0.071 s

ffx.realspace

- Class Tests Errors Failures Skipped Success Rate Time
RealspaceManyBodyTest 1 0 0 0 100% 0.453 s

ffx.potential.parsers

- Class Tests Errors Failures Skipped Success Rate Time
ForceFieldFilterTest 1 0 0 0 100% 0.734 s

ffx.numerics.math

- Class Tests Errors Failures Skipped Success Rate Time
SquareRootTest 10 0 0 0 100% 0.210 s

ffx.numerics.fft

- Class Tests Errors Failures Skipped Success Rate Time
Real3DTest 4 0 0 0 100% 0.122 s
Complex3DParallelTest 8 0 0 0 100% 0.292 s
Complex3DTest 4 0 0 0 100% 0.097 s
Real3DParallelTest 8 0 0 0 100% 0.260 s
ComplexTest 72 0 0 0 100% 1.749 s
Complex2DTest 16 0 0 0 100% 0.334 s
RealTest 3 0 0 0 100% 0.054 s

ffx.crystal

- Class Tests Errors Failures Skipped Success Rate Time
ReflectionListTest 6 0 0 0 100% 0.391 s
CrystalVolumeDerivativeTest 7 0 0 0 100% 0.096 s

ffx.utilities

- Class Tests Errors Failures Skipped Success Rate Time
Hybrid36Test 2 0 0 0 100% 0.032 s

ffx.potential.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SaveAsPDBTest 2 0 0 0 100% 0.279 s
BiotypeTest 2 0 0 0 100% 0.193 s
OPLSAAEnergyTest 21 0 0 0 100% 9.383 s
MoveIntoUnitCellTest 2 0 0 0 100% 0.227 s
PhGradientTest 2 0 0 0 100% 2.894 s
TimerTest 2 0 0 0 100% 6.358 s
FFtoXMLTest 2 0 0 0 100% 0.296 s
VolumeTest 19 0 0 0 100% 14.30 s
SaveAsP1Test 2 0 0 0 100% 2.570 s
SolvatorTest 4 0 0 0 100% 1.729 s
EnergyTest 60 0 0 0 100% 24.13 s
SaveAsXYZTest 2 0 0 0 100% 0.285 s
ExportQETest 2 0 0 0 100% 0.172 s
PrepareSpaceGroupsTest 4 0 0 0 100% 24.33 s
Frac2CartTest 2 0 0 0 100% 0.178 s
ImportCIFTest 9 0 0 0 100% 0.884 s
LambdaGradientTest 4 0 0 0 100% 37.16 s
GKEnergyTest 32 0 0 0 100% 8.362 s
Cart2FracTest 2 0 0 0 100% 0.183 s

ffx.algorithms.optimize

- Class Tests Errors Failures Skipped Success Rate Time
PhRepexTest 2 0 0 0 100% 2.696 s
RotamerOptimizationTest 16 0 0 0 100% 16.01 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% 0.682 s
BondTest 6 0 0 0 100% 0 s
AtomTest 9 0 0 0 100% 0 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

testDecode 0 s
testEncode 0.020 s

ErfTest

testErf[0] 0.009 s
testErfc[0] 0.013 s
testErf[1] 0.013 s
testErfc[1] 0.014 s
testErf[2] 0.014 s
testErfc[2] 0.015 s
testErf[3] 0.016 s
testErfc[3] 0.016 s
testErf[4] 0.017 s
testErfc[4] 0.015 s
testErf[5] 0.016 s
testErfc[5] 0.016 s

Real3DTest

testConvolution[0] 0.038 s
testFft[0] 0.026 s
testConvolution[1] 0.026 s
testFft[1] 0.031 s

Complex3DParallelTest

testConvolution[0] 0.047 s
testFft[0] 0.046 s
testConvolution[1] 0.038 s
testFft[1] 0.035 s
testConvolution[2] 0.029 s
testFft[2] 0.029 s
testConvolution[3] 0.032 s
testFft[3] 0.031 s

Complex3DTest

testConvolution[0] 0.026 s
testFft[0] 0.023 s
testConvolution[1] 0.024 s
testFft[1] 0.022 s

MBARHarmonicOscillatorsTest

testMBAROscillators 8.228 s

Real3DParallelTest

testConvolution[0] 0.042 s
testFft[0] 0.036 s
testConvolution[1] 0.034 s
testFft[1] 0.031 s
testConvolution[2] 0.029 s
testFft[2] 0.030 s
testConvolution[3] 0.028 s
testFft[3] 0.029 s

QuasiLinearSwitchTest

testPoints[0] 0.012 s
testPoints[1] 0.011 s

GKTensorQITest

polarizationEnergyDirectTest 0.005 s
quadrupoleTensorTest 0.010 s
permanentEnergyAndGradientTest 0.008 s
chargeFiniteDifferenceTest 0.010 s
dipoleFiniteDifferenceTest 0.013 s
dipoleTensorTest 0.012 s
chargeTensorTest 0.014 s
polarizationEnergyAndGradientDirectTest 0.015 s
permanentEnergyTest 0.014 s
tensorAuxiliaryTest 0.015 s
polarizationEnergyTest 0.016 s
polarizationEnergyAndGradientTest 0.016 s

SquareRootTest

testInverseSqrt[0] 0.019 s
testSqrt[0] 0.023 s
testInverseSqrt[1] 0.019 s
testSqrt[1] 0.022 s
testInverseSqrt[2] 0.018 s
testSqrt[2] 0.023 s
testInverseSqrt[3] 0.019 s
testSqrt[3] 0.021 s
testInverseSqrt[4] 0.019 s
testSqrt[4] 0.022 s

MultipoleTensorQITest

multipoleTensorTest[0] 0.003 s
codeGenerationTest[0] 0.017 s
finiteDifferenceTest[0] 0.018 s
polarizationEnergyAndGradTest[0] 0.010 s
permanentMultipoleEnergyAndGradTest[0] 0.011 s
multipoleTensorTest[1] 0.011 s
codeGenerationTest[1] 0.011 s
finiteDifferenceTest[1] 0.013 s
polarizationEnergyAndGradTest[1] 0.014 s
permanentMultipoleEnergyAndGradTest[1] 0.016 s
multipoleTensorTest[2] 0.014 s
codeGenerationTest[2] 0.015 s
finiteDifferenceTest[2] 0.013 s
polarizationEnergyAndGradTest[2] 0.013 s
permanentMultipoleEnergyAndGradTest[2] 0.014 s

MultipoleTensorTest

tensorCountTest[0] 0.001 s
tensorIndexTest[0] 0.010 s
tensorCountTest[1] 0.010 s
tensorIndexTest[1] 0.008 s
tensorCountTest[2] 0.009 s
tensorIndexTest[2] 0.008 s

ComplexTest

testInterleavedSIMDNFFT[0] 0.131 s
testBlockedScalarNFFT[0] 0.046 s
testInterleavedScalarNFFT[0] 0.044 s
testInterleavedScalar[0] 0.028 s
testBlockedSIMDNFFT[0] 0.054 s
testBlockedSIMD[0] 0.035 s
testBlockedScalar[0] 0.021 s
testInterleavedSIMD[0] 0.015 s
testPreferredDimension[0] 0.012 s
testInterleavedSIMDNFFT[1] 0.058 s
testBlockedScalarNFFT[1] 0.040 s
testInterleavedScalarNFFT[1] 0.041 s
testInterleavedScalar[1] 0.020 s
testBlockedSIMDNFFT[1] 0.043 s
testBlockedSIMD[1] 0.019 s
testBlockedScalar[1] 0.020 s
testInterleavedSIMD[1] 0.022 s
testPreferredDimension[1] 0.016 s
testInterleavedSIMDNFFT[2] 0.048 s
testBlockedScalarNFFT[2] 0.033 s
testInterleavedScalarNFFT[2] 0.028 s
testInterleavedScalar[2] 0.014 s
testBlockedSIMDNFFT[2] 0.031 s
testBlockedSIMD[2] 0.015 s
testBlockedScalar[2] 0.019 s
testInterleavedSIMD[2] 0.021 s
testPreferredDimension[2] 0.016 s
testInterleavedSIMDNFFT[3] 0.030 s
testBlockedScalarNFFT[3] 0.022 s
testInterleavedScalarNFFT[3] 0.020 s
testInterleavedScalar[3] 0.016 s
testBlockedSIMDNFFT[3] 0.020 s
testBlockedSIMD[3] 0.013 s
testBlockedScalar[3] 0.013 s
testInterleavedSIMD[3] 0.018 s
testPreferredDimension[3] 0.016 s
testInterleavedSIMDNFFT[4] 0.024 s
testBlockedScalarNFFT[4] 0.023 s
testInterleavedScalarNFFT[4] 0.020 s
testInterleavedScalar[4] 0.018 s
testBlockedSIMDNFFT[4] 0.020 s
testBlockedSIMD[4] 0.021 s
testBlockedScalar[4] 0.019 s
testInterleavedSIMD[4] 0.018 s
testPreferredDimension[4] 0.018 s
testInterleavedSIMDNFFT[5] 0.018 s
testBlockedScalarNFFT[5] 0.016 s
testInterleavedScalarNFFT[5] 0.021 s
testInterleavedScalar[5] 0.019 s
testBlockedSIMDNFFT[5] 0.018 s
testBlockedSIMD[5] 0.018 s
testBlockedScalar[5] 0.018 s
testInterleavedSIMD[5] 0.018 s
testPreferredDimension[5] 0.017 s
testInterleavedSIMDNFFT[6] 0.020 s
testBlockedScalarNFFT[6] 0.015 s
testInterleavedScalarNFFT[6] 0.025 s
testInterleavedScalar[6] 0.018 s
testBlockedSIMDNFFT[6] 0.019 s
testBlockedSIMD[6] 0.017 s
testBlockedScalar[6] 0.021 s
testInterleavedSIMD[6] 0.021 s
testPreferredDimension[6] 0.018 s
testInterleavedSIMDNFFT[7] 0.020 s
testBlockedScalarNFFT[7] 0.018 s
testInterleavedScalarNFFT[7] 0.021 s
testInterleavedScalar[7] 0.019 s
testBlockedSIMDNFFT[7] 0.018 s
testBlockedSIMD[7] 0.016 s
testBlockedScalar[7] 0.019 s
testInterleavedSIMD[7] 0.018 s
testPreferredDimension[7] 0.017 s

MultipoleTensorQISIMDTest

polarizationEnergyAndGradientTest[0] 0.007 s
permanentMultipoleEnergyAndGradTest[0] 0.006 s

MultipoleTensorGlobalSIMDTest

polarizationEnergyAndGradientTest[0] 0.041 s
permanentMultipoleEnergyAndGradTest[0] 0.004 s

CombinedTensorTest

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

Complex2DTest

testInterleavedScalar[0] 0.012 s
testBlockedScalarPacked[0] 0.021 s
testBlockedSIMDPacked[0] 0.024 s
testInterleavedSIMDPacked[0] 0.024 s
testBlockedSIMD[0] 0.018 s
testBlockedScalar[0] 0.020 s
testInterleavedSIMD[0] 0.020 s
testInterleavedScalarPacked[0] 0.021 s
testInterleavedScalar[1] 0.019 s
testBlockedScalarPacked[1] 0.022 s
testBlockedSIMDPacked[1] 0.021 s
testInterleavedSIMDPacked[1] 0.020 s
testBlockedSIMD[1] 0.023 s
testBlockedScalar[1] 0.020 s
testInterleavedSIMD[1] 0.027 s
testInterleavedScalarPacked[1] 0.021 s

GKTensorGlobalTest

polarizationEnergyDirectTest 0 s
quadrupoleTensorTest 0.007 s
permanentEnergyAndGradientTest 0.009 s
chargeFiniteDifferenceTest 0.013 s
dipoleFiniteDifferenceTest 0.011 s
dipoleTensorTest 0.013 s
chargeTensorTest 0.013 s
polarizationEnergyAndGradientDirectTest 0.012 s
permanentEnergyTest 0.013 s
tensorAuxiliaryTest 0.013 s
polarizationEnergyTest 0.015 s
polarizationEnergyAndGradientTest 0.014 s

Integrate1DTest

castToDoubleSetTest 0.024 s
testSinCosine 0.055 s
parallelTest 0.024 s
polynomialTest 0.013 s
testByBinIntegral 0.021 s
polynomialGrinderTest 0.013 s

ModifiedBesselTest

testFirstOrderModifiedBessel[0] 0.009 s
testZeroOrderModifiedBessel[0] 0.015 s
testFirstOrderModifiedBessel[1] 0.016 s
testZeroOrderModifiedBessel[1] 0.015 s
testFirstOrderModifiedBessel[2] 0.014 s
testZeroOrderModifiedBessel[2] 0.014 s
testFirstOrderModifiedBessel[3] 0.015 s
testZeroOrderModifiedBessel[3] 0.013 s
testFirstOrderModifiedBessel[4] 0.015 s
testZeroOrderModifiedBessel[4] 0.016 s
testFirstOrderModifiedBessel[5] 0.015 s
testZeroOrderModifiedBessel[5] 0.015 s
testFirstOrderModifiedBessel[6] 0.015 s
testZeroOrderModifiedBessel[6] 0.014 s
testFirstOrderModifiedBessel[7] 0.014 s
testZeroOrderModifiedBessel[7] 0.016 s
testFirstOrderModifiedBessel[8] 0.016 s
testZeroOrderModifiedBessel[8] 0.014 s
testFirstOrderModifiedBessel[9] 0.016 s
testZeroOrderModifiedBessel[9] 0.016 s
testFirstOrderModifiedBessel[10] 0.014 s
testZeroOrderModifiedBessel[10] 0.015 s
testFirstOrderModifiedBessel[11] 0.016 s
testZeroOrderModifiedBessel[11] 0.016 s
testFirstOrderModifiedBessel[12] 0.014 s
testZeroOrderModifiedBessel[12] 0.015 s

AMOEBAPlusMultipoleTensorGlobalTest

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

MultipoleTensorGlobalTest

multipoleTensorTest[0] 0.032 s
finiteDifferenceTest[0] 0.019 s
codingGenerationTest[0] 0.044 s
polarizationEnergyAndGradTest[0] 0.011 s
permanentMultipoleEnergyAndGradTest[0] 0.010 s
multipoleTensorTest[1] 0.019 s
finiteDifferenceTest[1] 0.011 s
codingGenerationTest[1] 0.008 s
polarizationEnergyAndGradTest[1] 0.010 s
permanentMultipoleEnergyAndGradTest[1] 0.011 s
multipoleTensorTest[2] 0.012 s
finiteDifferenceTest[2] 0.012 s
codingGenerationTest[2] 0.012 s
polarizationEnergyAndGradTest[2] 0.018 s
permanentMultipoleEnergyAndGradTest[2] 0.011 s

IntegrationTest

integrationTest 0.013 s

UniformBSplineTest

testBSpline[0] 0.012 s
testBSplineDerivatives[0] 0.012 s
testBSpline[1] 0.013 s
testBSplineDerivatives[1] 0.014 s
testBSpline[2] 0.014 s
testBSplineDerivatives[2] 0.014 s
testBSpline[3] 0.013 s
testBSplineDerivatives[3] 0.015 s
testBSpline[4] 0.015 s
testBSplineDerivatives[4] 0.016 s
testBSpline[5] 0.014 s
testBSplineDerivatives[5] 0.014 s
testBSpline[6] 0.015 s
testBSplineDerivatives[6] 0.015 s

RealTest

testFft[0] 0.014 s
testFft[1] 0.019 s
testFft[2] 0.020 s

ReflectionListTest

testreflections[0] 0.238 s
testsize[0] 0.105 s
testreflections[1] 0.010 s
testsize[1] 0.008 s
testreflections[2] 0.009 s
testsize[2] 0.010 s

CrystalVolumeDerivativeTest

finiteDifferenceTest[0] 0.010 s
finiteDifferenceTest[1] 0.013 s
finiteDifferenceTest[2] 0.012 s
finiteDifferenceTest[3] 0.012 s
finiteDifferenceTest[4] 0.014 s
finiteDifferenceTest[5] 0.013 s
finiteDifferenceTest[6] 0.013 s

SaveAsPDBTest

testSaveAsPDBHelp 0.038 s
testSaveAsPDB 0.239 s

AngleTest

Angle_getCommonBond 0 s
Angle_getOtherBond 0 s

ForceFieldFilterTest

testParse 0.727 s

BiotypeTest

testBiotype 0.141 s
testBiotypeHelp 0.049 s

OPLSAAEnergyTest

testGradient[0] 0.618 s
testLambdaGradient[0] 1.296 s
testEnergy[0] 0.203 s
testGradient[1] 0.687 s
testLambdaGradient[1] 1.422 s
testEnergy[1] 0.293 s
testGradient[2] 0.325 s
testLambdaGradient[2] 0.812 s
testEnergy[2] 0.163 s
testGradient[3] 0.340 s
testLambdaGradient[3] 0.576 s
testEnergy[3] 0.176 s
testGradient[4] 0.128 s
testLambdaGradient[4] 0.399 s
testEnergy[4] 0.108 s
testGradient[5] 0.228 s
testLambdaGradient[5] 0.613 s
testEnergy[5] 0.167 s
testGradient[6] 0.147 s
testLambdaGradient[6] 0.527 s
testEnergy[6] 0.151 s

MoveIntoUnitCellTest

testMoveIntoUnitCell 0.182 s
testMoveIntoUnitCellHelp 0.044 s

PhGradientTest

testEndStateEnergyAndGradient[0] 1.571 s
testEndStateEnergyAndGradient[1] 1.321 s

TimerTest

testTimer 6.319 s
testTimerHelp 0.037 s

FFtoXMLTest

testFFtoXMLHelp 0.160 s
testFFtoXML 0.134 s

VolumeTest

testGaussVolEthylbenzene 0.163 s
testConnollyVDWCrambin 0.348 s
testGaussVolButane 0.105 s
testConnollySEVHydrogenCrambin 0.699 s
testConnollyMolecularHydrogenCrambin 0.558 s
testConnollyMolecularEthylbenzene 0.110 s
testConnollySEVHydrogenEthylbenzeneDerivatives 3.989 s
testConnollyMolecularHydrogenEthylbenzene 0.086 s
testGaussVolCrambin 0.295 s
testConnollySEVCrambin 0.316 s
testConnollyMolecularHydrogenButane 0.109 s
testGaussVolHydrogenEthylbenzeneDerivatives 4.495 s
testGaussVolCrambinDerivatives 2.247 s
testConnollySEVHydrogenButane 0.098 s
testConnollySEVHydrogenEthylbenzene 0.090 s
testConnollySEVButane 0.088 s
testConnollyMolecularCrambin 0.302 s
testConnollySEVEthylbenzene 0.109 s
testConnollyMolecularButane 0.089 s

SaveAsP1Test

testSaveAsP1 2.525 s
testSaveAsP1Help 0.042 s

SolvatorTest

testSolvator[0] 0.042 s
testSolvator[1] 0.627 s
testSolvator[2] 0.544 s
testSolvator[3] 0.514 s

SwitchFunctionTest

testPowerInterpolation 0.082 s
multSwitchTest 0.040 s
trigTest 0.064 s

MSNodeTest

MSNode_equals 0 s
MSNode_constructor 0 s
MSNode_destroy 0 s

EnergyTest

testGradient[0] 0.031 s
testLambdaGradient[0] 0.043 s
testEnergy[0] 2.245 s
testOpenMMEnergy[0] 0.035 s
testGradient[1] 0.036 s
testLambdaGradient[1] 0.041 s
testEnergy[1] 0.045 s
testOpenMMEnergy[1] 0.041 s
testGradient[2] 0.040 s
testLambdaGradient[2] 0.050 s
testEnergy[2] 0.050 s
testOpenMMEnergy[2] 0.047 s
testGradient[3] 0.300 s
testLambdaGradient[3] 0.580 s
testEnergy[3] 0.127 s
testOpenMMEnergy[3] 0.036 s
testGradient[4] 0.041 s
testLambdaGradient[4] 0.048 s
testEnergy[4] 0.629 s
testOpenMMEnergy[4] 0.038 s
testGradient[5] 0.317 s
testLambdaGradient[5] 1.164 s
testEnergy[5] 0.145 s
testOpenMMEnergy[5] 0.035 s
testGradient[6] 0.352 s
testLambdaGradient[6] 0.986 s
testEnergy[6] 0.157 s
testOpenMMEnergy[6] 0.037 s
testGradient[7] 0.260 s
testLambdaGradient[7] 0.736 s
testEnergy[7] 0.189 s
testOpenMMEnergy[7] 0.037 s
testGradient[8] 0.037 s
testLambdaGradient[8] 0.035 s
testEnergy[8] 3.278 s
testOpenMMEnergy[8] 0.035 s
testGradient[9] 0.034 s
testLambdaGradient[9] 0.038 s
testEnergy[9] 2.476 s
testOpenMMEnergy[9] 0.035 s
testGradient[10] 0.409 s
testLambdaGradient[10] 1.000 s
testEnergy[10] 0.160 s
testOpenMMEnergy[10] 0.045 s
testGradient[11] 0.511 s
testLambdaGradient[11] 1.503 s
testEnergy[11] 0.311 s
testOpenMMEnergy[11] 0.037 s
testGradient[12] 0.339 s
testLambdaGradient[12] 1.015 s
testEnergy[12] 0.125 s
testOpenMMEnergy[12] 0.037 s
testGradient[13] 0.400 s
testLambdaGradient[13] 1.114 s
testEnergy[13] 0.193 s
testOpenMMEnergy[13] 0.033 s
testGradient[14] 0.566 s
testLambdaGradient[14] 1.176 s
testEnergy[14] 0.225 s
testOpenMMEnergy[14] 0.039 s

SaveAsXYZTest

testSaveAsXYZHelp 0.038 s
testSaveAsXYZ 0.245 s

TorsionTest

Torsion_constructor 0 s

ExportQETest

testXYZtoQEHelp 0.059 s
testXYZtoQE 0.112 s

LoopClosureTest

loopTest[0] 0.681 s

PrepareSpaceGroupsTest

testPrepareSpaceGroups 12.38 s
testPrepareSpaceGroupsAChiral 8.769 s
testPrepareSpaceGroupHelp 0.044 s
testPrepareSpaceGroupsChiral 3.135 s

Frac2CartTest

testFrac2CartHelp 0.056 s
testFrac2Cart 0.121 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 s

ImportCIFTest

testImportCIFarc 0.168 s
testImportCIFpdb 0.118 s
testImportCIFWriteAsCIF 0.064 s
testImportCIFzPrimeChallenge 0.105 s
testImportCIFHelp 0.050 s
testImportCIFNoHydrogen 0.078 s
testImportCIF 0.075 s
testImportCIFdisulfide 0.075 s
testImportCIFMultipleMolecules 0.148 s

LambdaGradientTest

testLambdaGradientSymOp 20.99 s
testLambdaGradient 4.242 s
testLambdaGradientHelp 0.062 s
testLambdaGradientIntermolecularSoftcore 11.87 s

GKEnergyTest

testGradient[0] 0.038 s
testLambdaGradient[0] 0.041 s
testEnergy[0] 1.083 s
testOpenMMEnergy[0] 0.038 s
testGradient[1] 0.047 s
testLambdaGradient[1] 0.048 s
testEnergy[1] 0.618 s
testOpenMMEnergy[1] 0.046 s
testGradient[2] 0.057 s
testLambdaGradient[2] 0.049 s
testEnergy[2] 1.097 s
testOpenMMEnergy[2] 0.044 s
testGradient[3] 0.048 s
testLambdaGradient[3] 0.047 s
testEnergy[3] 0.877 s
testOpenMMEnergy[3] 0.039 s
testGradient[4] 0.042 s
testLambdaGradient[4] 0.037 s
testEnergy[4] 0.955 s
testOpenMMEnergy[4] 0.042 s
testGradient[5] 0.044 s
testLambdaGradient[5] 0.051 s
testEnergy[5] 0.893 s
testOpenMMEnergy[5] 0.037 s
testGradient[6] 0.045 s
testLambdaGradient[6] 0.050 s
testEnergy[6] 0.911 s
testOpenMMEnergy[6] 0.046 s
testGradient[7] 0.042 s
testLambdaGradient[7] 0.048 s
testEnergy[7] 0.854 s
testOpenMMEnergy[7] 0.038 s

NeckIntegralTest

testSettingConstants 0.177 s

Cart2FracTest

testCart2FractHelp 0.044 s
testCart2Frac 0.137 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 0.197 s
testBaseSingleSuperposeCrystalsHandedness 0.100 s
testBaseAverageSuperposeCrystalsHydrogen 0.120 s
testBaseSingleMTSuperposeCrystals 0.595 s
testBaseSingleSuperposeCrystalsHydrogen 0.136 s
testSuperposeCrystalsLongMolecule 0.134 s
testBaseAverageSuperposeCrystalsAlchemicalAtoms 0.194 s
testBaseSingleAUSuperposeCrystals 0.085 s
testBaseSingleSuperposeCrystalsZPrime2 0.134 s
testBaseAverageSuperposeCrystalsHandedness 0.086 s
testBaseSingleSuperposeCrystalsSohnckeGroup 0.076 s
testBaseAverageSuperposeCrystalsSohnckeGroup 0.100 s
testBaseAverageSuperposeCrystals 0.126 s
testBaseSingleSuperposeCrystalsSmallProtein 0.198 s
testBaseAverageSuperposeCrystalsSmallProtein 0.201 s
testBaseAverageSuperposeCrystalsZPrime2 0.144 s
testBaseAverageSuperposeCrystalsPrintSym 0.149 s
testSuperposeCrystalsHelp 0.042 s
testBaseSingleSuperposeCrystals 0.148 s

DynamicsInitVelocitiesTest

testDynamicsInitVelocities[0] 0.756 s

BARFilesTest

testBARHelp 0.035 s

OSTGradientTest

testOSTGradient[0] 1.237 s
testMetaDynamicsGradient[0] 0.786 s
testOSTBiasHelp[0] 0.051 s

MinimizeCrystalsTest

testCrystalMinFractional 1.776 s
testCrystalMinHelp 0.052 s
testCrystalMinCoords 0.661 s
testCrystalMinConvergenceCriteria 2.107 s
testCrystalMinIterations 1.726 s

ClusteringTest

testClusterHelp 0.038 s
testBaseCluster 0.088 s

SimulatedAnnealingTest

testSimulatedAnnealing[0] 6.699 s

DynamicsBeemanBerendsenTest

testDynamicsBeemanBerendsen[0] 0.488 s

PhRepexTest

testPhRepexExchangeValidity 1.325 s
testPhRepexRestarts 1.369 s

ThermodynamicsTest

testThermodynamics[0] 0.063 s
testThermodynamics[1] 0.026 s
testThermodynamics[2] 0.031 s
testThermodynamics[3] 0.032 s
testThermodynamics[4] 0.030 s
testThermodynamics[5] 0.029 s
testThermodynamics[6] 0.031 s
testThermodynamics[7] 0.032 s
testThermodynamics[8] 0.221 s
testThermodynamics[9] 0.029 s
testThermodynamics[10] 0.030 s
testThermodynamics[11] 0.029 s
testThermodynamics[12] 0.190 s
testThermodynamics[13] 0.032 s
testThermodynamics[14] 0.030 s
testThermodynamics[15] 0.033 s
testThermodynamics[16] 0.066 s
testThermodynamics[17] 0.029 s
testThermodynamics[18] 0.034 s
testThermodynamics[19] 0.036 s
testThermodynamics[20] 0.040 s

ManyBodyTest

testManyBodyBoxOptimization 12.65 s
testManyBodyBoxRestart 6.854 s
testManyBodyRestart 0.739 s
testManyBodyTitration 9.839 s
testManyBodyGlobal 27.92 s
testManyBodyMonteCarlo 14.25 s
testManyBodyHelp 0.075 s

DynamicsRESPANVETest

testRESPANVE[0] 1.503 s

DynamicsNVTTest

testDynamicsNVT[0] 17.05 s

MinimizeTest

testMinimizeIterations 0.542 s
testMinimizeConvergenceCriteria 0.536 s
testMinimizeHelp 0.041 s

BARDualTopologyTest

testBARHelp 0.041 s

DynamicsOpenMMRESPANVETest

testDynamicsOpenMMRESPANVE[0] 0.220 s

BARSingleTopologyTest

testBARHelp 0.051 s

DynamicsStochasticTest

testDynamicsStochasticRandomSeed[0] 0.459 s
testDynamicsStochasticRandomSeedFriction0[0] 0.029 s
testDynamicsStochasticRandomSeedFriction01[0] 0.029 s
testDynamicsStochasticRandomSeed[1] 0.034 s
testDynamicsStochasticRandomSeedFriction0[1] 0.490 s
testDynamicsStochasticRandomSeedFriction01[1] 0.026 s
testDynamicsStochasticRandomSeed[2] 0.029 s
testDynamicsStochasticRandomSeedFriction0[2] 0.029 s
testDynamicsStochasticRandomSeedFriction01[2] 0.599 s

MBARFilesTest

testMBARFiles 0.023 s

RotamerOptimizationTest

testSelfEnergyElimination[0] 0.823 s
testPairEnergyElimination[0] 0.909 s
testSelfEnergyElimination[1] 0.979 s
testPairEnergyElimination[1] 0.958 s
testSelfEnergyElimination[2] 0.926 s
testPairEnergyElimination[2] 0.946 s
testSelfEnergyElimination[3] 1.254 s
testPairEnergyElimination[3] 1.192 s
testSelfEnergyElimination[4] 0.964 s
testPairEnergyElimination[4] 0.938 s
testSelfEnergyElimination[5] 0.873 s
testPairEnergyElimination[5] 0.926 s
testSelfEnergyElimination[6] 0.933 s
testPairEnergyElimination[6] 0.912 s
testSelfEnergyElimination[7] 1.196 s
testPairEnergyElimination[7] 1.281 s

DynamicsNVETest

testDynamicsNVE[0] 0.583 s
testDynamicsHelp[0] 0.048 s

DynamicsOpenMMStochasticTest

testDynamicsOpenMMStochastic[0] 0.018 s

CIFFilterTest

testCIFFilter2DRM 0.329 s
testCIFFilter3DYC 0.949 s

CrystalReciprocalSpaceTest

test1NSFPermanent 3.028 s
test1N7SPermanent 2.361 s

FormFactorTest

testCarbonfrho 0.030 s
testCarbonFF 0.036 s

XRayMinimizeTest

testSplineFCTOESQ[0] 4.653 s
testSplineFOTOESQ[0] 3.399 s
testSplineF1F2[0] 3.569 s
testSplineFOFC[0] 3.332 s
testScaleBulk[0] 3.455 s
testSigmaA[0] 4.164 s
testCrystalStats[0] 3.073 s
testSplineFCTOESQ[1] 0.017 s
testSplineFOTOESQ[1] 0.022 s
testSplineF1F2[1] 0.027 s
testSplineFOFC[1] 0.033 s
testScaleBulk[1] 0.035 s
testSigmaA[1] 0.037 s
testCrystalStats[1] 0.038 s

FiniteDifferenceTest

testFiniteDifferences[0] 0.020 s

RealspaceManyBodyTest

testManyBodyHelp 0.449 s

MTZFilterTest

testMTZParams 1.103 s
testMTZReflectionList 0.091 s
testMTZReadFile 0.620 s
testMTZHKL 0.606 s

XRayManyBodyTest

testManyBodyHelp 0.069 s