Coverage report: 44%

Files Functions Classes

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

File   statements missing excluded   coverage
src / molecular_simulations / __init__.py   1 0 0   100%
src / molecular_simulations / analysis / __init__.py   6 0 0   100%
src / molecular_simulations / analysis / autocluster.py   121 6 0   95%
src / molecular_simulations / analysis / constant_pH_analysis.py   754 487 2   35%
src / molecular_simulations / analysis / cov_ppi.py   237 122 0   49%
src / molecular_simulations / analysis / fingerprinter.py   141 93 0   34%
src / molecular_simulations / analysis / interaction_energy.py   158 66 0   58%
src / molecular_simulations / analysis / ipSAE.py   234 17 0   93%
src / molecular_simulations / analysis / sasa.py   91 1 0   99%
src / molecular_simulations / analysis / utils.py   50 0 0   100%
src / molecular_simulations / build / __init__.py   38 26 0   32%
src / molecular_simulations / build / build_amber.py   103 13 0   87%
src / molecular_simulations / build / build_calvados.py   75 0 0   100%
src / molecular_simulations / build / build_interface.py   58 42 0   28%
src / molecular_simulations / build / build_ligand.py   298 292 0   2%
src / molecular_simulations / logging_config.py   23 1 0   96%
src / molecular_simulations / simulate / __init__.py   2 0 0   100%
src / molecular_simulations / simulate / mmpbsa.py   543 470 0   13%
src / molecular_simulations / simulate / multires_simulator.py   129 47 0   64%
src / molecular_simulations / simulate / omm_simulator.py   308 252 0   18%
src / molecular_simulations / utils / __init__.py   5 0 0   100%
src / molecular_simulations / utils / amber_utils.py   19 0 0   100%
src / molecular_simulations / utils / mda_utils.py   21 21 0   0%
src / molecular_simulations / utils / parsl_settings.py   60 0 0   100%
Total   3475 1956 2   44%

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