Coverage report: 44%

Files Functions Classes

coverage.py v7.13.0, created at 2025-12-13 01:26 -0600

File class   statements missing excluded   coverage
src / molecular_simulations / __init__.py (no class)   1 0 0   100%
src / molecular_simulations / analysis / __init__.py (no class)   6 0 0   100%
src / molecular_simulations / analysis / autocluster.py GenericDataloader   19 0 0   100%
src / molecular_simulations / analysis / autocluster.py PeriodicDataloader   14 0 0   100%
src / molecular_simulations / analysis / autocluster.py AutoKMeans   48 6 0   88%
src / molecular_simulations / analysis / autocluster.py Decomposition   5 0 0   100%
src / molecular_simulations / analysis / autocluster.py (no class)   35 0 0   100%
src / molecular_simulations / analysis / constant_pH_analysis.py UWHAMSolver   91 3 0   97%
src / molecular_simulations / analysis / constant_pH_analysis.py TitrationCurve   199 131 0   34%
src / molecular_simulations / analysis / constant_pH_analysis.py TitrationAnalyzer   376 324 0   14%
src / molecular_simulations / analysis / constant_pH_analysis.py (no class)   88 29 2   67%
src / molecular_simulations / analysis / cov_ppi.py PPInteractions   206 122 0   41%
src / molecular_simulations / analysis / cov_ppi.py (no class)   31 0 0   100%
src / molecular_simulations / analysis / fingerprinter.py Fingerprinter   48 34 0   29%
src / molecular_simulations / analysis / fingerprinter.py (no class)   93 59 0   37%
src / molecular_simulations / analysis / interaction_energy.py InteractionEnergy   4 4 0   0%
src / molecular_simulations / analysis / interaction_energy.py StaticInteractionEnergy   73 48 0   34%
src / molecular_simulations / analysis / interaction_energy.py InteractionEnergyFrame   5 0 0   100%
src / molecular_simulations / analysis / interaction_energy.py DynamicInteractionEnergy   32 14 0   56%
src / molecular_simulations / analysis / interaction_energy.py (no class)   44 0 0   100%
src / molecular_simulations / analysis / ipSAE.py ipSAE   28 9 0   68%
src / molecular_simulations / analysis / ipSAE.py ScoreCalculator   99 1 0   99%
src / molecular_simulations / analysis / ipSAE.py ModelParser   62 7 0   89%
src / molecular_simulations / analysis / ipSAE.py (no class)   45 0 0   100%
src / molecular_simulations / analysis / sasa.py SASA   48 0 0   100%
src / molecular_simulations / analysis / sasa.py RelativeSASA   23 1 0   96%
src / molecular_simulations / analysis / sasa.py (no class)   20 0 0   100%
src / molecular_simulations / analysis / utils.py EmbedData   15 0 0   100%
src / molecular_simulations / analysis / utils.py EmbedEnergyData   19 0 0   100%
src / molecular_simulations / analysis / utils.py (no class)   16 0 0   100%
src / molecular_simulations / build / __init__.py (no class)   38 26 0   32%
src / molecular_simulations / build / build_amber.py ImplicitSolvent   39 0 0   100%
src / molecular_simulations / build / build_amber.py ExplicitSolvent   39 13 0   67%
src / molecular_simulations / build / build_amber.py (no class)   25 0 0   100%
src / molecular_simulations / build / build_calvados.py CGBuilder   58 0 0   100%
src / molecular_simulations / build / build_calvados.py (no class)   17 0 0   100%
src / molecular_simulations / build / build_interface.py InterfaceBuilder   42 42 0   0%
src / molecular_simulations / build / build_interface.py (no class)   16 0 0   100%
src / molecular_simulations / build / build_ligand.py LigandError   2 2 0   0%
src / molecular_simulations / build / build_ligand.py LigandBuilder   43 43 0   0%
src / molecular_simulations / build / build_ligand.py PLINDERBuilder   147 147 0   0%
src / molecular_simulations / build / build_ligand.py ComplexBuilder   55 55 0   0%
src / molecular_simulations / build / build_ligand.py (no class)   51 45 0   12%
src / molecular_simulations / logging_config.py configure_logging._ContextFilter   7 1 0   86%
src / molecular_simulations / logging_config.py (no class)   16 0 0   100%
src / molecular_simulations / simulate / __init__.py (no class)   2 0 0   100%
src / molecular_simulations / simulate / mmpbsa.py MMPBSA_settings   0 0 0   100%
src / molecular_simulations / simulate / mmpbsa.py MMPBSA   170 170 0   0%
src / molecular_simulations / simulate / mmpbsa.py OutputAnalyzer   151 151 0   0%
src / molecular_simulations / simulate / mmpbsa.py FileHandler   94 94 0   0%
src / molecular_simulations / simulate / mmpbsa.py (no class)   128 55 0   57%
src / molecular_simulations / simulate / multires_simulator.py sander_min_defaults   1 0 0   100%
src / molecular_simulations / simulate / multires_simulator.py MultiResolutionSimulator   78 47 0   40%
src / molecular_simulations / simulate / multires_simulator.py (no class)   50 0 0   100%
src / molecular_simulations / simulate / omm_simulator.py Simulator   176 176 0   0%
src / molecular_simulations / simulate / omm_simulator.py ImplicitSimulator   33 33 0   0%
src / molecular_simulations / simulate / omm_simulator.py CustomForcesSimulator   13 13 0   0%
src / molecular_simulations / simulate / omm_simulator.py Minimizer   38 30 0   21%
src / molecular_simulations / simulate / omm_simulator.py (no class)   48 0 0   100%
src / molecular_simulations / utils / __init__.py (no class)   5 0 0   100%
src / molecular_simulations / utils / amber_utils.py (no class)   19 0 0   100%
src / molecular_simulations / utils / mda_utils.py (no class)   21 21 0   0%
src / molecular_simulations / utils / parsl_settings.py BaseSettings   5 0 0   100%
src / molecular_simulations / utils / parsl_settings.py BaseComputeSettings   0 0 0   100%
src / molecular_simulations / utils / parsl_settings.py LocalSettings   1 0 0   100%
src / molecular_simulations / utils / parsl_settings.py PolarisSettings   1 0 0   100%
src / molecular_simulations / utils / parsl_settings.py AuroraSettings   1 0 0   100%
src / molecular_simulations / utils / parsl_settings.py (no class)   52 0 0   100%
Total     3475 1956 2   44%

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