Coverage report: 95%

Files Functions Classes

coverage.py v7.11.3, created at 2025-11-13 22:08 +0000

File function statements missing excluded coverage
openxps/__init__.py (no function) 14 0 0 100%
openxps/bounds/__init__.py (no function) 6 0 0 100%
openxps/bounds/base.py Bounds.__post_init__ 9 0 0 100%
openxps/bounds/base.py Bounds.__getstate__ 1 0 0 100%
openxps/bounds/base.py Bounds.__setstate__ 1 0 0 100%
openxps/bounds/base.py Bounds.__eq__ 1 0 0 100%
openxps/bounds/base.py Bounds.__hash__ 2 2 0 0%
openxps/bounds/base.py Bounds._md_unit_and_conversion_factor 3 0 0 100%
openxps/bounds/base.py Bounds.in_md_units 2 0 0 100%
openxps/bounds/base.py Bounds.convert 4 0 0 100%
openxps/bounds/base.py Bounds.asQuantity 1 0 0 100%
openxps/bounds/base.py Bounds.leptonExpression 1 0 0 100%
openxps/bounds/base.py Bounds.wrap 1 0 0 100%
openxps/bounds/base.py (no function) 24 0 0 100%
openxps/bounds/circular.py CircularBounds.__init__ 1 0 0 100%
openxps/bounds/circular.py (no function) 6 0 0 100%
openxps/bounds/no_bounds.py NoBounds.leptonExpression 1 0 0 100%
openxps/bounds/no_bounds.py NoBounds.wrap 1 0 0 100%
openxps/bounds/no_bounds.py (no function) 5 0 0 100%
openxps/bounds/periodic.py PeriodicBounds.__post_init__ 2 0 0 100%
openxps/bounds/periodic.py PeriodicBounds.leptonExpression 9 3 0 67%
openxps/bounds/periodic.py PeriodicBounds.wrap 1 0 0 100%
openxps/bounds/periodic.py (no function) 6 0 0 100%
openxps/bounds/reflective.py ReflectiveBounds.__post_init__ 2 0 0 100%
openxps/bounds/reflective.py ReflectiveBounds.leptonExpression 10 0 0 100%
openxps/bounds/reflective.py ReflectiveBounds.wrap 4 0 0 100%
openxps/bounds/reflective.py (no function) 6 0 0 100%
openxps/context.py ExtendedSpaceContext.__init__ 14 0 0 100%
openxps/context.py ExtendedSpaceContext._validate 4 1 0 75%
openxps/context.py ExtendedSpaceContext.getSystem 1 0 0 100%
openxps/context.py ExtendedSpaceContext.getIntegrator 1 0 0 100%
openxps/context.py ExtendedSpaceContext.setParameter 3 0 0 100%
openxps/context.py ExtendedSpaceContext.setPositions 2 0 0 100%
openxps/context.py ExtendedSpaceContext.setDynamicalVariableValues 8 0 0 100%
openxps/context.py ExtendedSpaceContext.getDynamicalVariableValues 1 0 0 100%
openxps/context.py ExtendedSpaceContext.setDynamicalVariableVelocities 7 0 0 100%
openxps/context.py ExtendedSpaceContext.setDynamicalVariableVelocitiesToTemperature 5 0 0 100%
openxps/context.py ExtendedSpaceContext.getDynamicalVariableVelocities 8 0 0 100%
openxps/context.py ExtendedSpaceContext.getExtensionContext 1 0 0 100%
openxps/context.py ExtendedSpaceContext.createCheckpoint 1 0 0 100%
openxps/context.py ExtendedSpaceContext.loadCheckpoint 3 0 0 100%
openxps/context.py (no function) 22 0 0 100%
openxps/couplings/__init__.py (no function) 5 0 0 100%
openxps/couplings/base.py Coupling.__init__ 8 0 0 100%
openxps/couplings/base.py Coupling.__add__ 1 0 0 100%
openxps/couplings/base.py Coupling.__copy__ 3 0 0 100%
openxps/couplings/base.py Coupling.__getstate__ 1 0 0 100%
openxps/couplings/base.py Coupling.__setstate__ 4 0 0 100%
openxps/couplings/base.py Coupling._checkGlobalParameters 10 0 0 100%
openxps/couplings/base.py Coupling._createFlippedForce 1 1 0 0%
openxps/couplings/base.py Coupling._addForceToSystem 3 0 0 100%
openxps/couplings/base.py Coupling._updateDynamicalVariableIndices 3 0 0 100%
openxps/couplings/base.py Coupling.getForces 1 0 0 100%
openxps/couplings/base.py Coupling.getDynamicalVariables 1 0 0 100%
openxps/couplings/base.py Coupling.getForce 1 0 0 100%
openxps/couplings/base.py Coupling.getDynamicalVariable 1 0 0 100%
openxps/couplings/base.py Coupling.getProtectedParameters 3 0 0 100%
openxps/couplings/base.py Coupling.addToPhysicalSystem 2 0 0 100%
openxps/couplings/base.py Coupling.addToExtensionSystem 2 0 0 100%
openxps/couplings/base.py Coupling.updatePhysicalContext 3 0 0 100%
openxps/couplings/base.py Coupling.updateExtensionContext 1 1 0 0%
openxps/couplings/base.py Coupling.getCollectiveVariableValues 7 0 0 100%
openxps/couplings/base.py CouplingSum.__init__ 16 0 0 100%
openxps/couplings/base.py CouplingSum.__repr__ 1 0 0 100%
openxps/couplings/base.py CouplingSum.__copy__ 3 0 0 100%
openxps/couplings/base.py CouplingSum.__getstate__ 1 0 0 100%
openxps/couplings/base.py CouplingSum.__setstate__ 1 0 0 100%
openxps/couplings/base.py CouplingSum._broadcastDynamicalVariableIndices 2 0 0 100%
openxps/couplings/base.py CouplingSum._checkCollectiveVariables 10 1 0 90%
openxps/couplings/base.py CouplingSum.getCouplings 1 0 0 100%
openxps/couplings/base.py CouplingSum.getProtectedParameters 1 1 0 0%
openxps/couplings/base.py CouplingSum.addToExtensionSystem 2 0 0 100%
openxps/couplings/base.py CouplingSum.updatePhysicalContext 2 0 0 100%
openxps/couplings/base.py CouplingSum.updateExtensionContext 2 0 0 100%
openxps/couplings/base.py (no function) 43 0 0 100%
openxps/couplings/collective_variable_coupling.py CollectiveVariableCoupling.__init__ 4 0 0 100%
openxps/couplings/collective_variable_coupling.py CollectiveVariableCoupling.__repr__ 1 0 0 100%
openxps/couplings/collective_variable_coupling.py CollectiveVariableCoupling._createFlippedForce 7 0 0 100%
openxps/couplings/collective_variable_coupling.py CollectiveVariableCoupling.updateExtensionContext 5 0 0 100%
openxps/couplings/collective_variable_coupling.py (no function) 15 0 0 100%
openxps/couplings/harmonic_coupling.py HarmonicCoupling.__init__ 4 0 0 100%
openxps/couplings/harmonic_coupling.py HarmonicCoupling._validateArguments 7 0 0 100%
openxps/couplings/harmonic_coupling.py (no function) 8 0 0 100%
openxps/couplings/inner_product_coupling.py InnerProductCoupling.__init__ 5 0 0 100%
openxps/couplings/inner_product_coupling.py InnerProductCoupling.__getstate__ 4 0 0 100%
openxps/couplings/inner_product_coupling.py InnerProductCoupling.__setstate__ 4 0 0 100%
openxps/couplings/inner_product_coupling.py InnerProductCoupling._getDynamicParameters 23 0 0 100%
openxps/couplings/inner_product_coupling.py InnerProductCoupling._derivativeName 1 0 0 100%
openxps/couplings/inner_product_coupling.py InnerProductCoupling._createFlippedForce 10 0 0 100%
openxps/couplings/inner_product_coupling.py InnerProductCoupling.updateExtensionContext 4 0 0 100%
openxps/couplings/inner_product_coupling.py (no function) 19 0 0 100%
openxps/dynamical_variable.py DynamicalVariable.__post_init__ 15 0 0 100%
openxps/dynamical_variable.py DynamicalVariable.__getstate__ 1 0 0 100%
openxps/dynamical_variable.py DynamicalVariable.__setstate__ 1 0 0 100%
openxps/dynamical_variable.py DynamicalVariable.in_md_units 3 0 0 100%
openxps/dynamical_variable.py DynamicalVariable.isPeriodic 1 0 0 100%
openxps/dynamical_variable.py DynamicalVariable.createCollectiveVariable 7 1 0 86%
openxps/dynamical_variable.py DynamicalVariable._distanceToCV 8 0 0 100%
openxps/dynamical_variable.py DynamicalVariable._distanceToDV 7 0 0 100%
openxps/dynamical_variable.py DynamicalVariable.distanceTo 5 0 0 100%
openxps/dynamical_variable.py (no function) 27 0 0 100%
openxps/extension_writer.py ExtensionWriter.__init__ 14 0 0 100%
openxps/extension_writer.py ExtensionWriter.initialize 18 0 0 100%
openxps/extension_writer.py ExtensionWriter.getDynamicalVariableHeaders 1 0 0 100%
openxps/extension_writer.py ExtensionWriter.getForceHeaders 1 0 0 100%
openxps/extension_writer.py ExtensionWriter.getCollectiveVariableHeaders 5 0 0 100%
openxps/extension_writer.py ExtensionWriter.getEffectiveMassHeaders 6 0 0 100%
openxps/extension_writer.py ExtensionWriter.getHeaders 16 0 0 100%
openxps/extension_writer.py ExtensionWriter.getValues 34 0 0 100%
openxps/extension_writer.py (no function) 15 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.__init__ 3 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.__copy__ 1 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.__getstate__ 1 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.__setstate__ 4 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator._initialize 6 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.configure 7 1 0 86%
openxps/integrator.py ExtendedSpaceIntegrator.getPhysicalIntegrator 1 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.getExtensionIntegrator 1 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.getStepSize 1 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.setStepSize 6 0 0 100%
openxps/integrator.py ExtendedSpaceIntegrator.step 1 1 0 0%
openxps/integrator.py LockstepIntegrator.__init__ 7 0 0 100%
openxps/integrator.py LockstepIntegrator._is_force_first 5 0 0 100%
openxps/integrator.py LockstepIntegrator.step 5 0 0 100%
openxps/integrator.py SplitIntegrator.__init__ 13 0 0 100%
openxps/integrator.py SplitIntegrator._is_symmetric 5 1 0 80%
openxps/integrator.py SplitIntegrator._is_even_division 3 1 0 67%
openxps/integrator.py SplitIntegrator._initialize 11 0 0 100%
openxps/integrator.py SplitIntegrator.configure 6 6 0 0%
openxps/integrator.py SplitIntegrator.getNumSubsteps 1 0 0 100%
openxps/integrator.py SplitIntegrator.step 9 9 0 0%
openxps/integrator.py (no function) 41 0 0 100%
openxps/integrators/__init__.py (no function) 6 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator.__init__ 14 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator._add_variables 7 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator._update_global_variables 4 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator._add_translation 5 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator._add_boost 2 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator._add_rescaling 3 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator._sums_of_squared_gaussians 4 1 0 75%
openxps/integrators/csvr.py CSVRIntegrator.getNumDegreesOfFreedom 3 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator.registerWithSystem 3 1 0 67%
openxps/integrators/csvr.py CSVRIntegrator.setRandomNumberSeed 2 0 0 100%
openxps/integrators/csvr.py CSVRIntegrator.step 3 0 0 100%
openxps/integrators/csvr.py (no function) 20 0 0 100%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator.__init__ 14 0 0 100%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator._add_variables 11 3 0 73%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator._update_global_variables 14 8 0 43%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator._add_translation 1 0 0 100%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator._add_boost 1 0 0 100%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator._add_v1_boost 1 0 0 100%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator._add_v2_boost 5 0 0 100%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator._add_v_scaling 1 0 0 100%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator._add_thermostat 10 4 0 60%
openxps/integrators/massive_ggmt.py MassiveGGMTIntegrator.registerWithSystem 2 0 0 100%
openxps/integrators/massive_ggmt.py (no function) 20 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator.__init__ 15 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator._add_variables 6 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator._update_global_variables 8 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator._add_translation 1 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator._add_boost 1 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator._add_v1_boost 1 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator._add_v_scaling 1 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator._add_thermostat 5 0 0 100%
openxps/integrators/regulated_nhl.py RegulatedNHLIntegrator.registerWithSystem 2 0 0 100%
openxps/integrators/regulated_nhl.py (no function) 19 0 0 100%
openxps/integrators/symmetric_langevin.py SymmetricLangevinIntegrator.__init__ 14 0 0 100%
openxps/integrators/symmetric_langevin.py SymmetricLangevinIntegrator._add_variables 5 0 0 100%
openxps/integrators/symmetric_langevin.py SymmetricLangevinIntegrator._update_global_variables 8 0 0 100%
openxps/integrators/symmetric_langevin.py SymmetricLangevinIntegrator.setStepSize 2 2 0 0%
openxps/integrators/symmetric_langevin.py (no function) 13 0 0 100%
openxps/integrators/symmetric_verlet.py SymmetricVerletIntegrator.__init__ 9 0 0 100%
openxps/integrators/symmetric_verlet.py (no function) 7 0 0 100%
openxps/integrators/utils.py IntegratorMixin.__repr__ 25 2 0 92%
openxps/integrators/utils.py IntegratorMixin.registerWithSystem 1 1 0 0%
openxps/integrators/utils.py IntegratorMixin._countDegreesOfFreedom 11 0 0 100%
openxps/integrators/utils.py IntegratorMixin.isForceFirst 1 0 0 100%
openxps/integrators/utils.py add_property 12 1 0 92%
openxps/integrators/utils.py add_property.set_value 2 0 0 100%
openxps/integrators/utils.py add_property.set_and_update 3 3 0 0%
openxps/integrators/utils.py add_property.get_value 1 0 0 100%
openxps/integrators/utils.py add_property.decorator 5 0 0 100%
openxps/integrators/utils.py (no function) 17 0 0 100%
openxps/metadynamics.py _SimulationWrapper.__init__ 3 0 0 100%
openxps/metadynamics.py _SimulationWrapper.currentStep 1 0 0 100%
openxps/metadynamics.py ExtendedSpaceBiasVariable.__post_init__ 6 3 0 50%
openxps/metadynamics.py ExtendedSpaceMetadynamics.__init__ 11 2 0 82%
openxps/metadynamics.py ExtendedSpaceMetadynamics.step 1 0 0 100%
openxps/metadynamics.py ExtendedSpaceMetadynamics.getCollectiveVariables 1 1 0 0%
openxps/metadynamics.py (no function) 25 0 0 100%
openxps/regression.py RBFPotential.__init__ 12 0 0 100%
openxps/regression.py RBFPotential._delta2_fn 1 0 0 100%
openxps/regression.py RBFPotential._delta2_grad 1 0 0 100%
openxps/regression.py RBFPotential._phi 3 0 0 100%
openxps/regression.py RBFPotential.forward 2 0 0 100%
openxps/regression.py RBFPotential.grad 5 0 0 100%
openxps/regression.py GradMatch.__init__ 3 0 0 100%
openxps/regression.py GradMatch.configure_optimizers 1 0 0 100%
openxps/regression.py GradMatch._loss 2 0 0 100%
openxps/regression.py GradMatch.training_step 3 0 0 100%
openxps/regression.py GradMatch.validation_step 3 0 0 100%
openxps/regression.py ForceMatchingRegressor.__init__ 12 0 0 100%
openxps/regression.py ForceMatchingRegressor._as_numpy 1 0 0 100%
openxps/regression.py ForceMatchingRegressor._create_dataloaders 9 0 0 100%
openxps/regression.py ForceMatchingRegressor._create_callbacks 3 0 0 100%
openxps/regression.py ForceMatchingRegressor.fit 25 0 0 100%
openxps/regression.py ForceMatchingRegressor.predict 6 0 0 100%
openxps/regression.py ForceMatchingRegressor.get_parameters 4 0 0 100%
openxps/regression.py ForceMatchingRegressor.get_learning_curve 1 1 0 0%
openxps/regression.py (no function) 38 1 0 97%
openxps/simulation.py ExtendedSpaceSimulation.__init__ 17 2 0 88%
openxps/simulation.py (no function) 8 0 0 100%
openxps/system.py ExtendedSpaceSystem.__init__ 11 2 0 82%
openxps/system.py ExtendedSpaceSystem._create_tethering_force 7 7 0 0%
openxps/system.py ExtendedSpaceSystem.getDynamicalVariables 1 0 0 100%
openxps/system.py ExtendedSpaceSystem.getCoupling 1 0 0 100%
openxps/system.py ExtendedSpaceSystem.getExtensionSystem 1 0 0 100%
openxps/system.py ExtendedSpaceSystem.getTetheringForce 1 1 0 0%
openxps/system.py (no function) 13 0 0 100%
openxps/utils.py preprocess_args 5 0 0 100%
openxps/utils.py preprocess_args.convert 9 0 0 100%
openxps/utils.py preprocess_args.wrapper 4 0 0 100%
openxps/utils.py Function.__init__ 5 0 0 100%
openxps/utils.py Function.__repr__ 3 0 0 100%
openxps/utils.py Function.__copy__ 3 0 0 100%
openxps/utils.py Function.__getstate__ 1 0 0 100%
openxps/utils.py Function.__setstate__ 4 0 0 100%
openxps/utils.py Function._parseDependencies 7 1 0 86%
openxps/utils.py Function.getName 1 0 0 100%
openxps/utils.py Function.getExpression 1 1 0 0%
openxps/utils.py Function.getVariables 1 0 0 100%
openxps/utils.py Function.getParameters 1 1 0 0%
openxps/utils.py Function.createCollectiveVariable 1 0 0 100%
openxps/utils.py (no function) 26 0 0 100%
Total   1461 79 0 95%

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