Coverage report: 77.34%

Files Functions Classes

coverage.py v7.13.3, created at 2026-02-04 10:20 +0000

File class   statements missing excluded   coverage
ase / _4 / __init__.py (no class)   0 0 0   100.00%
ase / __init__.py (no class)   6 0 0   100.00%
ase / __main__.py (no class)   2 0 0   100.00%
ase / atom.py Atom   74 6 0   91.89%
ase / atom.py (no class)   52 1 0   98.08%
ase / atoms.py _LimitedAtoms   704 47 2   93.32%
ase / atoms.py Atoms   103 16 0   84.47%
ase / atoms.py (no class)   186 0 4   100.00%
ase / build / __init__.py (no class)   12 0 0   100.00%
ase / build / attach.py (no class)   43 6 0   86.05%
ase / build / bulk.py (no class)   204 20 0   90.20%
ase / build / connected.py (no class)   45 0 0   100.00%
ase / build / general_surface.py (no class)   61 10 0   83.61%
ase / build / molecule.py (no class)   13 0 0   100.00%
ase / build / niggli.py (no class)   135 2 0   98.52%
ase / build / ribbon.py (no class)   80 29 0   63.75%
ase / build / root.py (no class)   71 0 0   100.00%
ase / build / rotate.py (no class)   32 0 0   100.00%
ase / build / supercells.py SupercellError   0 0 0   100.00%
ase / build / supercells.py (no class)   155 27 0   82.58%
ase / build / surface.py (no class)   239 38 0   84.10%
ase / build / surfaces_with_termination.py (no class)   79 1 0   98.73%
ase / build / tools.py IncompatibleCellError   0 0 0   100.00%
ase / build / tools.py (no class)   211 57 1   72.99%
ase / build / tube.py (no class)   119 29 0   75.63%
ase / calculators / __init__.py (no class)   0 0 0   100.00%
ase / calculators / abc.py GetPropertiesMixin   12 0 0   100.00%
ase / calculators / abc.py GetOutputsMixin   19 2 0   89.47%
ase / calculators / abc.py (no class)   27 0 0   100.00%
ase / calculators / abinit.py AbinitProfile   11 2 0   81.82%
ase / calculators / abinit.py AbinitTemplate   19 1 0   94.74%
ase / calculators / abinit.py Abinit   1 0 0   100.00%
ase / calculators / abinit.py (no class)   21 0 0   100.00%
ase / calculators / acemolecule.py ACE   66 26 0   60.61%
ase / calculators / acemolecule.py (no class)   30 0 0   100.00%
ase / calculators / acn.py ACN   99 10 0   89.90%
ase / calculators / acn.py PointChargePotential   18 0 0   100.00%
ase / calculators / acn.py (no class)   45 0 0   100.00%
ase / calculators / aims.py AimsProfile   4 4 0   0.00%
ase / calculators / aims.py AimsTemplate   49 45 0   8.16%
ase / calculators / aims.py Aims   1 1 0   0.00%
ase / calculators / aims.py AimsCube   38 21 0   44.74%
ase / calculators / aims.py (no class)   31 0 0   100.00%
ase / calculators / amber.py Amber   63 45 0   28.57%
ase / calculators / amber.py SANDER   35 35 0   0.00%
ase / calculators / amber.py (no class)   47 16 0   65.96%
ase / calculators / bond_polarizability.py LippincottStuttman   10 0 0   100.00%
ase / calculators / bond_polarizability.py Linearized   7 0 0   100.00%
ase / calculators / bond_polarizability.py BondPolarizability   20 0 0   100.00%
ase / calculators / bond_polarizability.py (no class)   16 0 0   100.00%
ase / calculators / calculator.py CalculatorError   0 0 0   100.00%
ase / calculators / calculator.py CalculatorSetupError   0 0 0   100.00%
ase / calculators / calculator.py EnvironmentError   0 0 0   100.00%
ase / calculators / calculator.py InputError   0 0 0   100.00%
ase / calculators / calculator.py CalculationFailed   0 0 0   100.00%
ase / calculators / calculator.py SCFError   0 0 0   100.00%
ase / calculators / calculator.py ReadError   0 0 0   100.00%
ase / calculators / calculator.py PropertyNotImplementedError   0 0 0   100.00%
ase / calculators / calculator.py PropertyNotPresent   0 0 0   100.00%
ase / calculators / calculator.py KPoints   4 2 0   50.00%
ase / calculators / calculator.py Parameters   23 16 0   30.43%
ase / calculators / calculator.py BaseCalculator   51 4 1   92.16%
ase / calculators / calculator.py Calculator   110 22 0   80.00%
ase / calculators / calculator.py OldShellProfile   17 8 0   52.94%
ase / calculators / calculator.py FileIORules   6 0 0   100.00%
ase / calculators / calculator.py BadConfiguration   0 0 0   100.00%
ase / calculators / calculator.py StandardProfile   24 4 0   83.33%
ase / calculators / calculator.py FileIOCalculator   37 5 0   86.49%
ase / calculators / calculator.py (no class)   266 25 3   90.60%
ase / calculators / castep.py Castep   466 267 0   42.70%
ase / calculators / castep.py make_cell_dict.CastepCellDict   1 0 0   100.00%
ase / calculators / castep.py make_param_dict.CastepParamDict   1 0 0   100.00%
ase / calculators / castep.py CastepVersionError   0 0 0   100.00%
ase / calculators / castep.py (no class)   246 88 19   64.23%
ase / calculators / checkpoint.py NoCheckpoint   0 0 0   100.00%
ase / calculators / checkpoint.py DevNull   1 0 0   100.00%
ase / calculators / checkpoint.py Checkpoint   85 12 0   85.88%
ase / calculators / checkpoint.py CheckpointCalculator   34 8 0   76.47%
ase / calculators / checkpoint.py (no class)   29 0 0   100.00%
ase / calculators / combine_mm.py CombineMM   190 25 0   86.84%
ase / calculators / combine_mm.py (no class)   17 0 0   100.00%
ase / calculators / counterions.py AtomicCounterIon   50 2 0   96.00%
ase / calculators / counterions.py (no class)   11 0 0   100.00%
ase / calculators / cp2k.py CP2K   222 56 0   74.77%
ase / calculators / cp2k.py Cp2kShell   47 8 0   82.98%
ase / calculators / cp2k.py InputSection   47 6 0   87.23%
ase / calculators / cp2k.py (no class)   57 0 0   100.00%
ase / calculators / crystal.py CRYSTAL   184 169 0   8.15%
ase / calculators / crystal.py PointChargePotential   66 66 0   0.00%
ase / calculators / crystal.py (no class)   22 0 1   100.00%
ase / calculators / demon / __init__.py (no class)   2 0 0   100.00%
ase / calculators / demon / demon.py Parameters_deMon   3 0 0   100.00%
ase / calculators / demon / demon.py Demon   317 210 0   33.75%
ase / calculators / demon / demon.py (no class)   35 0 0   100.00%
ase / calculators / demon / demon_io.py (no class)   23 18 0   21.74%
ase / calculators / demonnano.py DemonNanoParameters   3 0 0   100.00%
ase / calculators / demonnano.py DemonNano   124 84 0   32.26%
ase / calculators / demonnano.py (no class)   23 0 0   100.00%
ase / calculators / dftb.py Dftb   258 48 0   81.40%
ase / calculators / dftb.py PointChargePotential   29 29 0   0.00%
ase / calculators / dftb.py (no class)   46 3 0   93.48%
ase / calculators / dftd3.py DFTD3   35 5 0   85.71%
ase / calculators / dftd3.py PureDFTD3   82 15 0   81.71%
ase / calculators / dftd3.py DFTD3Inputs   25 0 0   100.00%
ase / calculators / dftd3.py DFTD3Output   52 2 0   96.15%
ase / calculators / dftd3.py (no class)   78 13 0   83.33%
ase / calculators / dmol.py DMol3   209 178 0   14.83%
ase / calculators / dmol.py (no class)   102 45 6   55.88%
ase / calculators / eam.py EAM   384 52 0   86.46%
ase / calculators / eam.py (no class)   32 0 0   100.00%
ase / calculators / elk.py ElkProfile   6 0 0   100.00%
ase / calculators / elk.py ElkTemplate   20 2 0   90.00%
ase / calculators / elk.py ELK   8 4 0   50.00%
ase / calculators / elk.py (no class)   21 0 0   100.00%
ase / calculators / emt.py EMT   157 2 0   98.73%
ase / calculators / emt.py (no class)   25 0 0   100.00%
ase / calculators / espresso.py EspressoProfile   9 0 0   100.00%
ase / calculators / espresso.py EspressoTemplate   20 1 0   95.00%
ase / calculators / espresso.py Espresso   8 1 0   87.50%
ase / calculators / espresso.py (no class)   24 0 0   100.00%
ase / calculators / excitation_list.py Excitation   45 7 0   84.44%
ase / calculators / excitation_list.py ExcitationList   2 0 0   100.00%
ase / calculators / excitation_list.py (no class)   26 0 0   100.00%
ase / calculators / exciting / __init__.py (no class)   2 0 0   100.00%
ase / calculators / exciting / exciting.py ExcitingProfile   6 3 0   50.00%
ase / calculators / exciting / exciting.py ExcitingGroundStateTemplate   23 4 0   82.61%
ase / calculators / exciting / exciting.py ExcitingGroundStateResults   6 2 0   66.67%
ase / calculators / exciting / exciting.py ExcitingGroundStateCalculator   5 0 0   100.00%
ase / calculators / exciting / exciting.py (no class)   32 0 0   100.00%
ase / calculators / exciting / runner.py SubprocessRunResults   5 5 0   0.00%
ase / calculators / exciting / runner.py SimpleBinaryRunner   18 9 0   50.00%
ase / calculators / exciting / runner.py (no class)   12 0 0   100.00%
ase / calculators / fd.py FiniteDifferenceCalculator   18 0 0   100.00%
ase / calculators / fd.py (no class)   53 0 0   100.00%
ase / calculators / ff.py ForceField   119 30 0   74.79%
ase / calculators / ff.py (no class)   21 0 0   100.00%
ase / calculators / fleur.py (no class)   2 1 0   50.00%
ase / calculators / gamess_us.py GAMESSUS   17 10 0   41.18%
ase / calculators / gamess_us.py (no class)   13 0 0   100.00%
ase / calculators / gaussian.py GaussianDynamics   39 39 0   0.00%
ase / calculators / gaussian.py GaussianOptimizer   0 0 0   100.00%
ase / calculators / gaussian.py GaussianIRC   0 0 0   100.00%
ase / calculators / gaussian.py Gaussian   12 9 0   25.00%
ase / calculators / gaussian.py (no class)   32 0 0   100.00%
ase / calculators / genericfileio.py BaseProfile   24 2 0   91.67%
ase / calculators / genericfileio.py CalculatorTemplate   19 3 4   84.21%
ase / calculators / genericfileio.py GenericFileIOCalculator   23 7 0   69.57%
ase / calculators / genericfileio.py (no class)   49 0 12   100.00%
ase / calculators / gromacs.py Gromacs   104 18 0   82.69%
ase / calculators / gromacs.py (no class)   40 2 0   95.00%
ase / calculators / gulp.py GULPOptimizer   12 12 0   0.00%
ase / calculators / gulp.py GULP   142 114 0   19.72%
ase / calculators / gulp.py Conditions   37 37 0   0.00%
ase / calculators / gulp.py (no class)   27 0 0   100.00%
ase / calculators / h2morse.py H2MorseCalculator   33 0 0   100.00%
ase / calculators / h2morse.py H2MorseExcitedStatesCalculator   18 0 0   100.00%
ase / calculators / h2morse.py H2MorseExcitedStates   14 0 0   100.00%
ase / calculators / h2morse.py H2Excitation   4 0 0   100.00%
ase / calculators / h2morse.py H2MorseExcitedStatesAndCalculator   9 0 0   100.00%
ase / calculators / h2morse.py (no class)   45 0 0   100.00%
ase / calculators / harmonic.py HarmonicCalculator   6 0 0   100.00%
ase / calculators / harmonic.py HarmonicForceField   99 1 0   98.99%
ase / calculators / harmonic.py SpringCalculator   26 3 0   88.46%
ase / calculators / harmonic.py (no class)   33 0 0   100.00%
ase / calculators / idealgas.py IdealGas   3 0 0   100.00%
ase / calculators / idealgas.py (no class)   5 0 0   100.00%
ase / calculators / kim / __init__.py (no class)   3 0 0   100.00%
ase / calculators / kim / calculators.py (no class)   84 64 0   23.81%
ase / calculators / kim / exceptions.py KIMCalculatorError   0 0 0   100.00%
ase / calculators / kim / exceptions.py KIMModelNotFound   0 0 0   100.00%
ase / calculators / kim / exceptions.py KIMModelInitializationError   0 0 0   100.00%
ase / calculators / kim / exceptions.py KimpyError   0 0 0   100.00%
ase / calculators / kim / exceptions.py KIMModelParameterError   0 0 0   100.00%
ase / calculators / kim / exceptions.py (no class)   6 0 0   100.00%
ase / calculators / kim / kim.py (no class)   46 29 0   36.96%
ase / calculators / kim / kimmodel.py KIMModelData   33 3 0   90.91%
ase / calculators / kim / kimmodel.py KIMModelCalculator   77 5 0   93.51%
ase / calculators / kim / kimmodel.py (no class)   70 0 0   100.00%
ase / calculators / kim / kimpy_wrappers.py LazyKimpyImport   3 0 0   100.00%
ase / calculators / kim / kimpy_wrappers.py Wrappers   6 1 0   83.33%
ase / calculators / kim / kimpy_wrappers.py ModelCollections   10 4 0   60.00%
ase / calculators / kim / kimpy_wrappers.py PortableModel   73 17 0   76.71%
ase / calculators / kim / kimpy_wrappers.py KIMModelParameter   37 10 0   72.97%
ase / calculators / kim / kimpy_wrappers.py KIMModelParameterInteger   0 0 0   100.00%
ase / calculators / kim / kimpy_wrappers.py KIMModelParameterDouble   0 0 0   100.00%
ase / calculators / kim / kimpy_wrappers.py ComputeArguments   44 11 0   75.00%
ase / calculators / kim / kimpy_wrappers.py SimulatorModel   37 37 0   0.00%
ase / calculators / kim / kimpy_wrappers.py (no class)   129 2 0   98.45%
ase / calculators / kim / neighborlist.py NeighborList   52 12 0   76.92%
ase / calculators / kim / neighborlist.py ASENeighborList   74 74 0   0.00%
ase / calculators / kim / neighborlist.py KimpyNeighborList   38 4 0   89.47%
ase / calculators / kim / neighborlist.py (no class)   25 0 0   100.00%
ase / calculators / lammps / __init__.py (no class)   4 0 0   100.00%
ase / calculators / lammps / coordinatetransform.py Prism   37 3 0   91.89%
ase / calculators / lammps / coordinatetransform.py (no class)   35 0 0   100.00%
ase / calculators / lammps / inputwriter.py (no class)   103 24 0   76.70%
ase / calculators / lammps / unitconvert.py (no class)   14 0 0   100.00%
ase / calculators / lammps / unitconvert_constants.py (no class)   78 0 0   100.00%
ase / calculators / lammpslib.py LAMMPSlib   236 53 0   77.54%
ase / calculators / lammpslib.py (no class)   27 0 0   100.00%
ase / calculators / lammpsrun.py LAMMPS   146 20 0   86.30%
ase / calculators / lammpsrun.py SpecialTee   17 6 0   64.71%
ase / calculators / lammpsrun.py (no class)   45 0 0   100.00%
ase / calculators / lj.py LennardJones   54 0 0   100.00%
ase / calculators / lj.py (no class)   15 0 0   100.00%
ase / calculators / loggingcalc.py LoggingCalculator   113 34 0   69.91%
ase / calculators / loggingcalc.py (no class)   18 0 0   100.00%
ase / calculators / mixing.py Mixer   35 5 0   85.71%
ase / calculators / mixing.py LinearCombinationCalculator   7 2 0   71.43%
ase / calculators / mixing.py MixedCalculator   5 0 0   100.00%
ase / calculators / mixing.py SumCalculator   2 0 0   100.00%
ase / calculators / mixing.py AverageCalculator   5 0 0   100.00%
ase / calculators / mixing.py (no class)   21 0 0   100.00%
ase / calculators / mopac.py MOPAC   147 26 0   82.31%
ase / calculators / mopac.py (no class)   40 1 0   97.50%
ase / calculators / morse.py MorsePotential   28 0 0   100.00%
ase / calculators / morse.py (no class)   16 0 0   100.00%
ase / calculators / names.py Templates   7 6 0   14.29%
ase / calculators / names.py (no class)   10 0 0   100.00%
ase / calculators / nwchem.py NWChem   27 13 0   51.85%
ase / calculators / nwchem.py (no class)   19 0 0   100.00%
ase / calculators / octopus.py OctopusIOError   0 0 0   100.00%
ase / calculators / octopus.py OctopusProfile   6 0 0   100.00%
ase / calculators / octopus.py OctopusTemplate   18 4 0   77.78%
ase / calculators / octopus.py Octopus   10 9 0   10.00%
ase / calculators / octopus.py (no class)   20 0 0   100.00%
ase / calculators / onetep.py OnetepProfile   6 6 0   0.00%
ase / calculators / onetep.py OnetepTemplate   16 16 0   0.00%
ase / calculators / onetep.py Onetep   3 3 0   0.00%
ase / calculators / onetep.py (no class)   18 0 0   100.00%
ase / calculators / openmx / __init__.py (no class)   3 0 0   100.00%
ase / calculators / openmx / default_settings.py (no class)   2 0 0   100.00%
ase / calculators / openmx / dos.py DOS   268 268 0   0.00%
ase / calculators / openmx / dos.py (no class)   16 3 0   81.25%
ase / calculators / openmx / openmx.py OpenMX   393 327 0   16.79%
ase / calculators / openmx / openmx.py (no class)   57 0 0   100.00%
ase / calculators / openmx / parameters.py OpenMXParameters   13 5 0   61.54%
ase / calculators / openmx / parameters.py (no class)   19 0 0   100.00%
ase / calculators / openmx / reader.py (no class)   465 169 1   63.66%
ase / calculators / openmx / writer.py (no class)   328 280 0   14.63%
ase / calculators / orca.py OrcaProfile   4 4 0   0.00%
ase / calculators / orca.py OrcaTemplate   11 11 0   0.00%
ase / calculators / orca.py ORCA   1 1 0   0.00%
ase / calculators / orca.py (no class)   18 0 0   100.00%
ase / calculators / plumed.py Plumed   92 11 0   88.04%
ase / calculators / plumed.py (no class)   26 1 0   96.15%
ase / calculators / polarizability.py StaticPolarizabilityCalculator   0 0 0   100.00%
ase / calculators / polarizability.py (no class)   4 0 0   100.00%
ase / calculators / psi4.py Psi4   95 95 0   0.00%
ase / calculators / psi4.py (no class)   18 0 0   100.00%
ase / calculators / qchem.py QChem   71 38 0   46.48%
ase / calculators / qchem.py (no class)   12 0 0   100.00%
ase / calculators / qmmm.py SimpleQMMM   34 0 0   100.00%
ase / calculators / qmmm.py EIQMMM   54 0 0   100.00%
ase / calculators / qmmm.py Embedding   61 18 0   70.49%
ase / calculators / qmmm.py LJInteractionsGeneral   76 0 0   100.00%
ase / calculators / qmmm.py LJInteractions   26 0 0   100.00%
ase / calculators / qmmm.py RescaledCalculator   19 4 0   78.95%
ase / calculators / qmmm.py ForceConstantCalculator   14 0 0   100.00%
ase / calculators / qmmm.py ForceQMMM   90 16 0   82.22%
ase / calculators / qmmm.py (no class)   81 3 0   96.30%
ase / calculators / siesta / __init__.py (no class)   2 0 0   100.00%
ase / calculators / siesta / import_ion_xml.py (no class)   95 7 0   92.63%
ase / calculators / siesta / parameters.py PAOBasisBlock   3 0 0   100.00%
ase / calculators / siesta / parameters.py Species   3 0 0   100.00%
ase / calculators / siesta / parameters.py (no class)   30 0 0   100.00%
ase / calculators / siesta / siesta.py SiestaParameters   3 0 0   100.00%
ase / calculators / siesta / siesta.py Siesta   118 36 0   69.49%
ase / calculators / siesta / siesta.py SpeciesInfo   46 3 0   93.48%
ase / calculators / siesta / siesta.py FileInstruction   7 2 0   71.43%
ase / calculators / siesta / siesta.py FDFWriter   66 10 0   84.85%
ase / calculators / siesta / siesta.py (no class)   134 18 0   86.57%
ase / calculators / siesta / siesta_lrtddft.py SiestaLRTDDFT   37 37 0   0.00%
ase / calculators / siesta / siesta_lrtddft.py RamanCalculatorInterface   4 4 0   0.00%
ase / calculators / siesta / siesta_lrtddft.py (no class)   15 4 0   73.33%
ase / calculators / singlepoint.py SinglePointCalculator   27 7 0   74.07%
ase / calculators / singlepoint.py SinglePointKPoint   9 0 0   100.00%
ase / calculators / singlepoint.py SinglePointDFTCalculator   77 35 0   54.55%
ase / calculators / singlepoint.py OutputPropertyWrapper   27 0 0   100.00%
ase / calculators / singlepoint.py (no class)   66 0 0   100.00%
ase / calculators / socketio.py SocketClosed   0 0 0   100.00%
ase / calculators / socketio.py IPIProtocol   107 3 0   97.20%
ase / calculators / socketio.py FileIOSocketClientLauncher   26 18 0   30.77%
ase / calculators / socketio.py SocketServer   61 4 0   93.44%
ase / calculators / socketio.py SocketClient   78 10 0   87.18%
ase / calculators / socketio.py SocketIOCalculator   33 4 0   87.88%
ase / calculators / socketio.py PySocketIOClient   14 0 0   100.00%
ase / calculators / socketio.py (no class)   80 2 2   97.50%
ase / calculators / subprocesscalculator.py PackedCalculator   1 0 0   100.00%
ase / calculators / subprocesscalculator.py NamedPackedCalculator   8 1 0   87.50%
ase / calculators / subprocesscalculator.py MPICommand   5 1 0   80.00%
ase / calculators / subprocesscalculator.py PythonSubProcessCalculator   24 2 0   91.67%
ase / calculators / subprocesscalculator.py Protocol   8 1 0   87.50%
ase / calculators / subprocesscalculator.py MockMethod   6 0 0   100.00%
ase / calculators / subprocesscalculator.py ParallelBackendInterface   2 0 0   100.00%
ase / calculators / subprocesscalculator.py Client   39 7 0   82.05%
ase / calculators / subprocesscalculator.py ParallelDispatch   13 0 0   100.00%
ase / calculators / subprocesscalculator.py (no class)   89 5 2   94.38%
ase / calculators / tersoff.py TersoffParameters   3 3 0   0.00%
ase / calculators / tersoff.py Tersoff   181 8 1   95.58%
ase / calculators / tersoff.py (no class)   49 0 0   100.00%
ase / calculators / test.py TestCalculator   53 0 0   100.00%
ase / calculators / test.py TestPotential   13 13 0   0.00%
ase / calculators / test.py FreeElectrons   16 0 0   100.00%
ase / calculators / test.py (no class)   41 0 0   100.00%
ase / calculators / tip3p.py TIP3P   80 2 0   97.50%
ase / calculators / tip3p.py PointChargePotential   18 0 0   100.00%
ase / calculators / tip3p.py (no class)   25 0 0   100.00%
ase / calculators / tip4p.py TIP4P   119 4 0   96.64%
ase / calculators / tip4p.py (no class)   18 0 0   100.00%
ase / calculators / turbomole / __init__.py (no class)   3 0 0   100.00%
ase / calculators / turbomole / executor.py (no class)   14 0 0   100.00%
ase / calculators / turbomole / parameters.py TurbomoleParameters   266 179 0   32.71%
ase / calculators / turbomole / parameters.py (no class)   28 0 0   100.00%
ase / calculators / turbomole / reader.py (no class)   564 509 0   9.75%
ase / calculators / turbomole / turbomole.py TurbomoleOptimizer   13 13 0   0.00%
ase / calculators / turbomole / turbomole.py Turbomole   318 291 0   8.49%
ase / calculators / turbomole / turbomole.py PointChargePotential   10 10 0   0.00%
ase / calculators / turbomole / turbomole.py (no class)   90 0 0   100.00%
ase / calculators / turbomole / writer.py (no class)   16 13 0   18.75%
ase / calculators / vasp / __init__.py (no class)   5 0 0   100.00%
ase / calculators / vasp / create_input.py GenerateVaspInput   404 137 0   66.09%
ase / calculators / vasp / create_input.py (no class)   214 9 0   95.79%
ase / calculators / vasp / interactive.py VaspInteractive   73 73 0   0.00%
ase / calculators / vasp / interactive.py (no class)   19 0 0   100.00%
ase / calculators / vasp / setups.py (no class)   5 0 0   100.00%
ase / calculators / vasp / vasp.py Vasp   540 395 0   26.85%
ase / calculators / vasp / vasp.py (no class)   136 1 0   99.26%
ase / calculators / vasp / vasp2.py Vasp2   1 1 0   0.00%
ase / calculators / vasp / vasp2.py (no class)   5 0 0   100.00%
ase / calculators / vasp / vasp_auxiliary.py VaspChargeDensity   110 78 0   29.09%
ase / calculators / vasp / vasp_auxiliary.py VaspDos   59 59 0   0.00%
ase / calculators / vasp / vasp_auxiliary.py (no class)   26 0 0   100.00%
ase / calculators / vasp / vasp_data.py (no class)   1 0 0   100.00%
ase / calculators / vdwcorrection.py vdWTkatchenko09prl   134 17 0   87.31%
ase / calculators / vdwcorrection.py TS09Polarizability   1 0 0   100.00%
ase / calculators / vdwcorrection.py (no class)   46 6 0   86.96%
ase / cell.py Cell   99 1 0   98.99%
ase / cell.py (no class)   48 0 0   100.00%
ase / cli / __init__.py (no class)   0 0 0   100.00%
ase / cli / band_structure.py CLICommand   4 0 0   100.00%
ase / cli / band_structure.py (no class)   22 2 0   90.91%
ase / cli / build.py CLICommand   44 12 0   72.73%
ase / cli / build.py (no class)   58 30 0   48.28%
ase / cli / complete.py (no class)   47 40 2   14.89%
ase / cli / completion.py CLICommand   3 2 0   33.33%
ase / cli / completion.py update.Subparser   5 2 0   60.00%
ase / cli / completion.py (no class)   42 7 3   83.33%
ase / cli / convert.py CLICommand   56 17 0   69.64%
ase / cli / convert.py (no class)   5 0 0   100.00%
ase / cli / db.py CLICommand   33 0 0   100.00%
ase / cli / db.py (no class)   5 0 0   100.00%
ase / cli / diff.py CLICommand   80 13 0   83.75%
ase / cli / diff.py (no class)   10 0 0   100.00%
ase / cli / dimensionality.py CLICommand   32 0 0   100.00%
ase / cli / dimensionality.py (no class)   5 0 0   100.00%
ase / cli / exec.py CLICommand   27 2 0   92.59%
ase / cli / exec.py (no class)   5 0 0   100.00%
ase / cli / find.py CLICommand   7 1 0   85.71%
ase / cli / find.py check.FakeDB   2 2 0   0.00%
ase / cli / find.py (no class)   64 55 0   14.06%
ase / cli / info.py CLICommand   18 2 0   88.89%
ase / cli / info.py (no class)   55 8 0   85.45%
ase / cli / main.py CLIError   0 0 0   100.00%
ase / cli / main.py Formatter   12 12 0   0.00%
ase / cli / main.py (no class)   57 12 0   78.95%
ase / cli / nebplot.py CLICommand   15 9 0   40.00%
ase / cli / nebplot.py (no class)   5 0 0   100.00%
ase / cli / reciprocal.py CLICommand   6 0 0   100.00%
ase / cli / reciprocal.py (no class)   40 11 0   72.50%
ase / cli / run.py CLICommand   19 0 0   100.00%
ase / cli / run.py Runner   99 11 0   88.89%
ase / cli / run.py (no class)   44 17 0   61.36%
ase / cli / template.py MapFormatter   4 0 0   100.00%
ase / cli / template.py TableFormat   20 0 0   100.00%
ase / cli / template.py Table   34 2 0   94.12%
ase / cli / template.py (no class)   142 10 0   92.96%
ase / cli / ulm.py CLICommand   12 7 0   41.67%
ase / cli / ulm.py (no class)   5 0 0   100.00%
ase / cluster / __init__.py (no class)   8 0 0   100.00%
ase / cluster / base.py ClusterBase   83 40 0   51.81%
ase / cluster / base.py (no class)   4 0 0   100.00%
ase / cluster / cluster.py Cluster   37 30 0   18.92%
ase / cluster / cluster.py (no class)   14 0 0   100.00%
ase / cluster / compounds.py AuCu3Factory   0 0 0   100.00%
ase / cluster / compounds.py (no class)   6 0 0   100.00%
ase / cluster / cubic.py SimpleCubicFactory   9 2 0   77.78%
ase / cluster / cubic.py BodyCenteredCubicFactory   0 0 0   100.00%
ase / cluster / cubic.py FaceCenteredCubicFactory   0 0 0   100.00%
ase / cluster / cubic.py (no class)   19 0 0   100.00%
ase / cluster / decahedron.py (no class)   32 2 0   93.75%
ase / cluster / factory.py ClusterFactory   118 27 0   77.12%
ase / cluster / factory.py (no class)   33 3 0   90.91%
ase / cluster / hexagonal.py HexagonalFactory   24 10 0   58.33%
ase / cluster / hexagonal.py HexagonalClosedPackedFactory   0 0 0   100.00%
ase / cluster / hexagonal.py GraphiteFactory   0 0 0   100.00%
ase / cluster / hexagonal.py (no class)   19 0 0   100.00%
ase / cluster / icosahedron.py (no class)   57 1 0   98.25%
ase / cluster / octahedron.py (no class)   17 3 0   82.35%
ase / cluster / util.py (no class)   14 4 0   71.43%
ase / cluster / wulff.py (no class)   99 48 0   51.52%
ase / codes.py CodeMetadata   61 26 0   57.38%
ase / codes.py (no class)   71 2 6   97.18%
ase / collections / __init__.py (no class)   4 0 0   100.00%
ase / collections / collection.py Collection   29 1 0   96.55%
ase / collections / collection.py (no class)   16 0 0   100.00%
ase / collections / create.py (no class)   44 37 0   15.91%
ase / config.py ASEEnvDeprecationWarning   1 0 0   100.00%
ase / config.py Config   66 36 0   45.45%
ase / config.py (no class)   23 0 0   100.00%
ase / constraints.py FixConstraint   6 3 0   50.00%
ase / constraints.py IndexedConstraint   47 3 0   93.62%
ase / constraints.py FixAtoms   7 0 0   100.00%
ase / constraints.py FixCom   13 1 0   92.31%
ase / constraints.py FixSubsetCom   2 1 0   50.00%
ase / constraints.py FixBondLengths   66 3 0   95.45%
ase / constraints.py FixLinearTriatomic   134 4 0   97.01%
ase / constraints.py FixedMode   19 15 0   21.05%
ase / constraints.py FixedPlane   8 0 0   100.00%
ase / constraints.py FixedLine   9 0 0   100.00%
ase / constraints.py FixCartesian   8 0 0   100.00%
ase / constraints.py FixScaled   15 0 0   100.00%
ase / constraints.py FixInternals   154 18 0   88.31%
ase / constraints.py FixInternals.FixInternalsBase   21 0 0   100.00%
ase / constraints.py FixInternals.FixBondCombo   11 0 0   100.00%
ase / constraints.py FixInternals.FixBondLengthAlt   6 1 0   83.33%
ase / constraints.py FixInternals.FixAngle   17 1 0   94.12%
ase / constraints.py FixInternals.FixDihedral   16 1 0   93.75%
ase / constraints.py FixParametricRelations   94 12 0   87.23%
ase / constraints.py FixScaledParametricRelations   22 1 0   95.45%
ase / constraints.py FixCartesianParametricRelations   23 6 0   73.91%
ase / constraints.py Hookean   102 41 0   59.80%
ase / constraints.py ExternalForce   19 11 0   42.11%
ase / constraints.py MirrorForce   36 12 0   66.67%
ase / constraints.py MirrorTorque   46 11 0   76.09%
ase / constraints.py FixSymmetry   41 5 0   87.80%
ase / constraints.py (no class)   261 2 0   99.23%
ase / data / __init__.py (no class)   15 0 0   100.00%
ase / data / cccbdb_ip.py (no class)   1 0 0   100.00%
ase / data / cohesive_energies.py (no class)   3 0 0   100.00%
ase / data / colors.py (no class)   3 0 0   100.00%
ase / data / dbh24.py (no class)   39 27 0   30.77%
ase / data / extra_molecules.py (no class)   2 0 0   100.00%
ase / data / g2.py (no class)   15 0 0   100.00%
ase / data / g2_1.py (no class)   23 17 0   26.09%
ase / data / g2_2.py (no class)   14 1 0   92.86%
ase / data / isotopes.py (no class)   22 5 0   77.27%
ase / data / pubchem.py PubchemData   4 0 0   100.00%
ase / data / pubchem.py (no class)   96 27 0   71.88%
ase / data / s22.py (no class)   80 54 0   32.50%
ase / data / vdw.py (no class)   3 0 0   100.00%
ase / data / vdw_alvarez.py (no class)   3 0 0   100.00%
ase / db / __init__.py (no class)   2 0 0   100.00%
ase / db / app.py DBApp   11 3 0   72.73%
ase / db / app.py (no class)   73 10 2   86.30%
ase / db / cli.py (no class)   244 92 0   62.30%
ase / db / convert.py (no class)   44 37 2   15.91%
ase / db / core.py KeyDescription   15 3 0   80.00%
ase / db / core.py Database   91 19 0   79.12%
ase / db / core.py Database.reserve.Fake   2 2 0   0.00%
ase / db / core.py (no class)   284 44 0   84.51%
ase / db / jsondb.py JSONDatabase   151 15 0   90.07%
ase / db / jsondb.py (no class)   24 0 0   100.00%
ase / db / project.py DatabaseProject   28 0 0   100.00%
ase / db / project.py DatabaseProject.dummyproject.DummyDatabase   2 1 0   50.00%
ase / db / project.py (no class)   17 0 0   100.00%
ase / db / row.py FancyDict   7 3 0   57.14%
ase / db / row.py AtomsRow   91 9 0   90.11%
ase / db / row.py (no class)   123 6 0   95.12%
ase / db / sqlite.py SQLite3Database   480 62 0   87.08%
ase / db / sqlite.py (no class)   69 0 5   100.00%
ase / db / table.py Table   58 3 0   94.83%
ase / db / table.py Row   34 4 0   88.24%
ase / db / table.py (no class)   50 7 0   86.00%
ase / db / web.py Session   90 29 0   67.78%
ase / db / web.py (no class)   17 0 0   100.00%
ase / dependencies.py (no class)   21 0 0   100.00%
ase / dft / __init__.py (no class)   15 1 0   93.33%
ase / dft / band_structure.py (no class)   7 2 0   71.43%
ase / dft / bandgap.py GapInfo   37 3 0   91.89%
ase / dft / bandgap.py (no class)   93 13 0   86.02%
ase / dft / bee.py BEEFEnsemble   80 5 0   93.75%
ase / dft / bee.py (no class)   30 5 0   83.33%
ase / dft / bz.py FlatPlot   17 1 0   94.12%
ase / dft / bz.py SpacePlot   24 0 0   100.00%
ase / dft / bz.py SpacePlot.__init__.Arrow3D   8 0 0   100.00%
ase / dft / bz.py (no class)   137 10 0   92.70%
ase / dft / dos.py DOS   44 24 0   45.45%
ase / dft / dos.py (no class)   92 4 0   95.65%
ase / dft / kpoints.py BandPath   80 10 0   87.50%
ase / dft / kpoints.py (no class)   261 35 2   86.59%
ase / dft / pars_beefvdw.py (no class)   3 0 0   100.00%
ase / dft / pars_mbeef.py (no class)   3 0 0   100.00%
ase / dft / pars_mbeefvdw.py (no class)   3 0 0   100.00%
ase / dft / stm.py STM   124 24 0   80.65%
ase / dft / stm.py (no class)   38 4 0   89.47%
ase / dft / wannier.py CalcData   7 0 0   100.00%
ase / dft / wannier.py Wannier   274 190 0   30.66%
ase / dft / wannier.py (no class)   274 39 0   85.77%
ase / dft / wannierstate.py WannierSpec   34 21 0   38.24%
ase / dft / wannierstate.py WannierState   2 0 0   100.00%
ase / dft / wannierstate.py (no class)   22 0 0   100.00%
ase / eos.py EquationOfState   72 19 0   73.61%
ase / eos.py CLICommand   26 23 0   11.54%
ase / eos.py (no class)   96 28 0   70.83%
ase / filters.py OptimizableFilter   13 2 0   84.62%
ase / filters.py Filter   45 24 0   46.67%
ase / filters.py StrainFilter   17 1 0   94.12%
ase / filters.py UnitCellFilter   62 8 0   87.10%
ase / filters.py FrechetCellFilter   48 2 0   95.83%
ase / filters.py ExpCellFilter   42 4 0   90.48%
ase / filters.py (no class)   74 0 0   100.00%
ase / formula.py Formula   146 9 0   93.84%
ase / formula.py (no class)   122 14 0   88.52%
ase / ga / __init__.py (no class)   16 6 0   62.50%
ase / ga / convergence.py (no class)   2 0 0   100.00%
ase / ga / cutandsplicepairing.py (no class)   2 0 0   100.00%
ase / ga / data.py (no class)   2 0 0   100.00%
ase / ga / element_crossovers.py (no class)   2 0 0   100.00%
ase / ga / element_mutations.py (no class)   2 0 0   100.00%
ase / ga / multiprocessingrun.py (no class)   2 0 0   100.00%
ase / ga / offspring_creator.py (no class)   2 0 0   100.00%
ase / ga / ofp_comparator.py (no class)   2 0 0   100.00%
ase / ga / parallellocalrun.py (no class)   2 0 0   100.00%
ase / ga / particle_comparator.py (no class)   2 0 0   100.00%
ase / ga / particle_crossovers.py (no class)   2 0 0   100.00%
ase / ga / particle_mutations.py (no class)   2 0 0   100.00%
ase / ga / pbs_queue_run.py (no class)   2 0 0   100.00%
ase / ga / population.py (no class)   2 0 0   100.00%
ase / ga / relax_attaches.py (no class)   2 0 0   100.00%
ase / ga / slab_operators.py (no class)   2 0 0   100.00%
ase / ga / soft_mutation.py (no class)   2 0 0   100.00%
ase / ga / standard_comparators.py (no class)   2 0 0   100.00%
ase / ga / standardmutations.py (no class)   2 0 0   100.00%
ase / ga / startgenerator.py (no class)   2 0 0   100.00%
ase / ga / utilities.py (no class)   2 0 0   100.00%
ase / geometry / __init__.py (no class)   6 0 0   100.00%
ase / geometry / analysis.py Analysis   206 77 0   62.62%
ase / geometry / analysis.py (no class)   56 0 0   100.00%
ase / geometry / bravais_type_engine.py (no class)   74 8 0   89.19%
ase / geometry / cell.py (no class)   93 11 0   88.17%
ase / geometry / dimensionality / __init__.py (no class)   3 0 0   100.00%
ase / geometry / dimensionality / bond_generator.py (no class)   28 1 0   96.43%
ase / geometry / dimensionality / disjoint_set.py DisjointSet   34 0 0   100.00%
ase / geometry / dimensionality / disjoint_set.py (no class)   7 0 0   100.00%
ase / geometry / dimensionality / interval_analysis.py (no class)   68 0 0   100.00%
ase / geometry / dimensionality / isolation.py (no class)   152 1 0   99.34%
ase / geometry / dimensionality / rank_determination.py RDA   28 0 0   100.00%
ase / geometry / dimensionality / rank_determination.py (no class)   90 1 0   98.89%
ase / geometry / dimensionality / topology_scaling.py TSA   34 0 0   100.00%
ase / geometry / dimensionality / topology_scaling.py (no class)   9 0 0   100.00%
ase / geometry / distance.py (no class)   40 0 0   100.00%
ase / geometry / geometry.py (no class)   195 4 0   97.95%
ase / geometry / minkowski_reduction.py CycleChecker   9 0 0   100.00%
ase / geometry / minkowski_reduction.py (no class)   122 4 0   96.72%
ase / geometry / rdf.py CellTooSmall   0 0 0   100.00%
ase / geometry / rdf.py VolumeNotDefined   0 0 0   100.00%
ase / geometry / rdf.py (no class)   79 1 0   98.73%
ase / gui / __init__.py (no class)   0 0 0   100.00%
ase / gui / add.py AddAtoms   83 39 0   53.01%
ase / gui / add.py (no class)   14 0 0   100.00%
ase / gui / ag.py CLICommand   46 24 0   47.83%
ase / gui / ag.py (no class)   6 0 0   100.00%
ase / gui / atomseditor.py Column   0 0 0   100.00%
ase / gui / atomseditor.py AtomsEditor   107 9 0   91.59%
ase / gui / atomseditor.py AtomsEditor.__init__.GetSetPos   7 2 0   71.43%
ase / gui / atomseditor.py (no class)   29 0 0   100.00%
ase / gui / celleditor.py CellEditor   85 16 0   81.18%
ase / gui / celleditor.py (no class)   17 0 0   100.00%
ase / gui / clipboard.py AtomsClipboard   12 0 0   100.00%
ase / gui / clipboard.py (no class)   8 0 0   100.00%
ase / gui / colors.py ColorWindow   93 19 0   79.57%
ase / gui / colors.py (no class)   12 0 0   100.00%
ase / gui / constraints.py Constraints   15 7 0   53.33%
ase / gui / constraints.py (no class)   7 0 0   100.00%
ase / gui / defaults.py (no class)   9 1 0   88.89%
ase / gui / graphs.py Graphs   25 12 0   52.00%
ase / gui / graphs.py (no class)   29 18 2   37.93%
ase / gui / gui.py GUIObservers   3 0 0   100.00%
ase / gui / gui.py GUI   308 133 0   56.82%
ase / gui / gui.py (no class)   93 2 0   97.85%
ase / gui / history.py History   50 11 0   78.00%
ase / gui / history.py (no class)   14 0 0   100.00%
ase / gui / i18n.py (no class)   7 0 0   100.00%
ase / gui / images.py Images   258 79 0   69.38%
ase / gui / images.py (no class)   34 0 0   100.00%
ase / gui / modify.py ModifyAtoms   37 2 0   94.59%
ase / gui / modify.py (no class)   12 0 0   100.00%
ase / gui / movie.py Movie   54 25 0   53.70%
ase / gui / movie.py (no class)   11 0 0   100.00%
ase / gui / nanoparticle.py SetupNanoparticle   249 63 0   74.70%
ase / gui / nanoparticle.py (no class)   43 0 0   100.00%
ase / gui / nanotube.py SetupNanotube   39 1 0   97.44%
ase / gui / nanotube.py (no class)   12 0 0   100.00%
ase / gui / observer.py Observers   22 7 0   68.18%
ase / gui / observer.py (no class)   6 0 0   100.00%
ase / gui / pipe.py (no class)   21 18 2   14.29%
ase / gui / quickinfo.py (no class)   79 22 0   72.15%
ase / gui / render.py Render   92 14 0   84.78%
ase / gui / render.py (no class)   14 0 0   100.00%
ase / gui / repeat.py Repeat   18 1 0   94.44%
ase / gui / repeat.py (no class)   7 0 0   100.00%
ase / gui / rotate.py Rotate   14 3 0   78.57%
ase / gui / rotate.py (no class)   8 0 0   100.00%
ase / gui / save.py (no class)   48 10 0   79.17%
ase / gui / settings.py Settings   45 22 0   51.11%
ase / gui / settings.py (no class)   14 0 0   100.00%
ase / gui / status.py Status   75 17 0   77.33%
ase / gui / status.py (no class)   23 0 0   100.00%
ase / gui / surfaceslab.py SetupSurfaceSlab   131 43 0   67.18%
ase / gui / surfaceslab.py (no class)   17 0 0   100.00%
ase / gui / ui.py BaseWindow   15 0 0   100.00%
ase / gui / ui.py Window   2 0 0   100.00%
ase / gui / ui.py Tooltip   16 2 0   87.50%
ase / gui / ui.py Widget   10 0 0   100.00%
ase / gui / ui.py Row   8 0 0   100.00%
ase / gui / ui.py Label   3 0 0   100.00%
ase / gui / ui.py Text   21 6 0   71.43%
ase / gui / ui.py Button   2 0 0   100.00%
ase / gui / ui.py CheckButton   6 0 0   100.00%
ase / gui / ui.py SpinBox   32 3 0   90.62%
ase / gui / ui.py Entry   12 0 0   100.00%
ase / gui / ui.py Scale   9 0 0   100.00%
ase / gui / ui.py RadioButtons   16 1 0   93.75%
ase / gui / ui.py RadioButton   1 0 0   100.00%
ase / gui / ui.py ComboBox   12 1 0   91.67%
ase / gui / ui.py Rows   21 0 0   100.00%
ase / gui / ui.py MenuItem   63 6 0   90.48%
ase / gui / ui.py MainWindow   22 8 0   63.64%
ase / gui / ui.py ASEFileChooser   17 1 0   94.12%
ase / gui / ui.py ASEGUIWindow   48 8 0   83.33%
ase / gui / ui.py (no class)   160 11 0   93.12%
ase / gui / utils.py (no class)   5 1 0   80.00%
ase / gui / view.py View   417 159 0   61.87%
ase / gui / view.py (no class)   110 3 0   97.27%
ase / gui / widgets.py Element   34 9 0   73.53%
ase / gui / widgets.py (no class)   28 5 0   82.14%
ase / io / __init__.py ParseError   0 0 0   100.00%
ase / io / __init__.py (no class)   6 0 0   100.00%
ase / io / abinit.py (no class)   477 70 0   85.32%
ase / io / acemolecule.py (no class)   72 1 0   98.61%
ase / io / aff.py (no class)   4 0 0   100.00%
ase / io / aims.py AimsParseError   2 0 0   100.00%
ase / io / aims.py AimsOutChunk   15 0 0   100.00%
ase / io / aims.py AimsOutHeaderChunk   101 2 0   98.02%
ase / io / aims.py AimsOutCalcChunk   159 11 0   93.08%
ase / io / aims.py (no class)   530 43 0   91.89%
ase / io / amber.py (no class)   89 12 0   86.52%
ase / io / animation.py (no class)   11 0 0   100.00%
ase / io / bader.py (no class)   42 7 0   83.33%
ase / io / bundlemanipulate.py (no class)   106 99 19   6.60%
ase / io / bundletrajectory.py BundleTrajectory   354 116 0   67.23%
ase / io / bundletrajectory.py UlmBundleBackend   78 26 0   66.67%
ase / io / bundletrajectory.py (no class)   142 7 3   95.07%
ase / io / bytes.py (no class)   19 0 0   100.00%
ase / io / castep / __init__.py (no class)   557 213 0   61.76%
ase / io / castep / castep_input_file.py CastepOption   80 24 0   70.00%
ase / io / castep / castep_input_file.py CastepOptionDict   6 0 0   100.00%
ase / io / castep / castep_input_file.py CastepInputFile   61 16 0   73.77%
ase / io / castep / castep_input_file.py CastepParam   21 4 0   80.95%
ase / io / castep / castep_input_file.py CastepCell   31 4 0   87.10%
ase / io / castep / castep_input_file.py ConversionError   6 6 0   0.00%
ase / io / castep / castep_input_file.py (no class)   84 8 0   90.48%
ase / io / castep / castep_reader.py (no class)   339 30 0   91.15%
ase / io / castep / geom_md_ts.py Parser   8 1 0   87.50%
ase / io / castep / geom_md_ts.py (no class)   243 15 0   93.83%
ase / io / cfg.py (no class)   164 36 0   78.05%
ase / io / cif.py NoStructureData   0 0 0   100.00%
ase / io / cif.py CIFBlock   145 15 0   89.66%
ase / io / cif.py CIFLoop   23 1 0   95.65%
ase / io / cif.py BadOccupancies   0 0 0   100.00%
ase / io / cif.py (no class)   323 29 0   91.02%
ase / io / cif_unicode.py (no class)   36 4 0   88.89%
ase / io / cjson.py (no class)   29 0 0   100.00%
ase / io / cmdft.py (no class)   16 11 0   31.25%
ase / io / cp2k.py DCDChunk   6 0 0   100.00%
ase / io / cp2k.py DCDImageIterator   16 7 0   56.25%
ase / io / cp2k.py (no class)   133 9 0   93.23%
ase / io / crystal.py (no class)   66 14 0   78.79%
ase / io / cube.py (no class)   103 11 0   89.32%
ase / io / dacapo.py (no class)   35 28 0   20.00%
ase / io / db.py (no class)   30 4 0   86.67%
ase / io / dftb.py (no class)   127 9 0   92.91%
ase / io / dlp4.py (no class)   147 16 0   89.12%
ase / io / dmol.py (no class)   154 9 0   94.16%
ase / io / elk.py ElkReader   30 0 0   100.00%
ase / io / elk.py (no class)   229 35 0   84.72%
ase / io / eon.py EONHeader   0 0 0   100.00%
ase / io / eon.py (no class)   109 5 0   95.41%
ase / io / eps.py EPS   30 0 0   100.00%
ase / io / eps.py (no class)   14 0 0   100.00%
ase / io / espresso.py (no class)   870 195 0   77.59%
ase / io / espresso_namelist / __init__.py (no class)   2 0 0   100.00%
ase / io / espresso_namelist / keys.py (no class)   36 0 0   100.00%
ase / io / espresso_namelist / namelist.py Namelist   50 2 0   96.00%
ase / io / espresso_namelist / namelist.py (no class)   14 0 0   100.00%
ase / io / exciting.py (no class)   22 0 0   100.00%
ase / io / extxyz.py XYZError   0 0 0   100.00%
ase / io / extxyz.py XYZChunk   6 0 0   100.00%
ase / io / extxyz.py (no class)   524 80 0   84.73%
ase / io / findsym.py (no class)   22 0 0   100.00%
ase / io / formats.py UnknownFileTypeError   0 0 0   100.00%
ase / io / formats.py IOFormat   86 17 0   80.23%
ase / io / formats.py (no class)   446 31 0   93.05%
ase / io / gamess_us.py (no class)   191 47 0   75.39%
ase / io / gaussian.py GaussianConfiguration   16 1 0   93.75%
ase / io / gaussian.py (no class)   624 29 0   95.35%
ase / io / gen.py (no class)   78 6 0   92.31%
ase / io / gpaw_out.py (no class)   210 34 0   83.81%
ase / io / gpumd.py (no class)   118 11 0   90.68%
ase / io / gpw.py (no class)   59 52 0   11.86%
ase / io / gromacs.py (no class)   112 11 0   90.18%
ase / io / gromos.py (no class)   86 4 0   95.35%
ase / io / jsonio.py MyEncoder   1 0 0   100.00%
ase / io / jsonio.py (no class)   111 12 0   89.19%
ase / io / jsv.py (no class)   107 18 0   83.18%
ase / io / lammpsdata.py _AtomsSection   14 0 0   100.00%
ase / io / lammpsdata.py (no class)   367 20 0   94.55%
ase / io / lammpsrun.py _LAMMPSDumpTextChunk   3 0 0   100.00%
ase / io / lammpsrun.py (no class)   257 29 0   88.72%
ase / io / magres.py (no class)   323 51 0   84.21%
ase / io / mol.py (no class)   2 0 0   100.00%
ase / io / mustem.py XtlmuSTEMWriter   61 5 0   91.80%
ase / io / mustem.py (no class)   48 0 0   100.00%
ase / io / netcdftrajectory.py NetCDFTrajectory   298 60 0   79.87%
ase / io / netcdftrajectory.py (no class)   61 1 0   98.36%
ase / io / nomad_json.py (no class)   8 1 0   87.50%
ase / io / nwchem / __init__.py (no class)   4 0 0   100.00%
ase / io / nwchem / nwreader.py NWChemKpts   22 14 0   36.36%
ase / io / nwchem / nwreader.py (no class)   250 80 0   68.00%
ase / io / nwchem / nwreader_in.py (no class)   72 14 0   80.56%
ase / io / nwchem / nwwriter.py (no class)   284 60 0   78.87%
ase / io / nwchem / parser.py (no class)   6 0 0   100.00%
ase / io / octopus / __init__.py (no class)   2 0 0   100.00%
ase / io / octopus / input.py OctopusParseError   0 0 0   100.00%
ase / io / octopus / input.py OctNamespace   47 47 0   0.00%
ase / io / octopus / input.py (no class)   325 225 0   30.77%
ase / io / octopus / output.py OctopusIOError   0 0 0   100.00%
ase / io / octopus / output.py (no class)   172 4 0   97.67%
ase / io / onetep.py (no class)   567 98 0   82.72%
ase / io / opls.py BondData   9 1 0   88.89%
ase / io / opls.py CutoffList   1 1 0   0.00%
ase / io / opls.py AnglesData   5 4 0   20.00%
ase / io / opls.py DihedralsData   5 4 0   20.00%
ase / io / opls.py OPLSff   288 100 0   65.28%
ase / io / opls.py OPLSStructure   144 120 0   16.67%
ase / io / opls.py (no class)   48 1 0   97.92%
ase / io / orca.py (no class)   194 16 0   91.75%
ase / io / pickletrajectory.py PickleTrajectory   197 50 0   74.62%
ase / io / pickletrajectory.py (no class)   71 12 0   83.10%
ase / io / png.py PNG   8 0 0   100.00%
ase / io / png.py (no class)   8 0 0   100.00%
ase / io / pov.py POVRAY   180 35 0   80.56%
ase / io / pov.py POVRAYInputs   10 3 0   70.00%
ase / io / pov.py POVRAYIsosurface   66 27 0   59.09%
ase / io / pov.py (no class)   100 7 1   93.00%
ase / io / prismatic.py XYZPrismaticWriter   34 1 0   97.06%
ase / io / prismatic.py (no class)   23 0 0   100.00%
ase / io / proteindatabank.py (no class)   145 13 0   91.03%
ase / io / py.py (no class)   14 0 0   100.00%
ase / io / qbox.py (no class)   90 3 0   96.67%
ase / io / res.py Res   106 6 0   94.34%
ase / io / res.py (no class)   47 2 0   95.74%
ase / io / rmc6f.py (no class)   196 10 0   94.90%
ase / io / sdf.py (no class)   17 0 0   100.00%
ase / io / siesta.py (no class)   107 29 0   72.90%
ase / io / siesta_input.py SiestaInput   70 27 0   61.43%
ase / io / siesta_input.py (no class)   13 0 0   100.00%
ase / io / siesta_output.py OutputReader   92 3 0   96.74%
ase / io / siesta_output.py (no class)   42 0 0   100.00%
ase / io / sys.py (no class)   38 0 0   100.00%
ase / io / trajectory.py TrajectoryWriter   78 5 0   93.59%
ase / io / trajectory.py TrajectoryReader   46 1 0   97.83%
ase / io / trajectory.py SlicedTrajectory   8 0 0   100.00%
ase / io / trajectory.py VersionTooOldError   0 0 0   100.00%
ase / io / trajectory.py OldCalculatorWrapper   16 16 0   0.00%
ase / io / trajectory.py (no class)   127 6 2   95.28%
ase / io / turbomole.py TurbomoleFormatError   3 3 0   0.00%
ase / io / turbomole.py (no class)   106 52 0   50.94%
ase / io / ulm.py Writer   105 4 0   96.19%
ase / io / ulm.py DummyWriter   9 0 0   100.00%
ase / io / ulm.py InvalidULMFileError   0 0 0   100.00%
ase / io / ulm.py Reader   87 15 0   82.76%
ase / io / ulm.py NDArrayReader   45 4 0   91.11%
ase / io / ulm.py (no class)   133 13 1   90.23%
ase / io / utils.py PlottingVariables   153 14 0   90.85%
ase / io / utils.py ImageChunk   0 0 0   100.00%
ase / io / utils.py ImageIterator   21 4 0   80.95%
ase / io / utils.py (no class)   160 19 0   88.12%
ase / io / v_sim.py (no class)   76 10 0   86.84%
ase / io / vasp.py (no class)   515 51 0   90.10%
ase / io / vasp_parsers / __init__.py (no class)   2 0 0   100.00%
ase / io / vasp_parsers / incar_writer.py (no class)   30 1 0   96.67%
ase / io / vasp_parsers / vasp_outcar_parsers.py NoNonEmptyLines   0 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py UnableToLocateDelimiter   2 2 0   0.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py VaspPropertyParser   2 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py SimpleProperty   5 1 0   80.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py VaspChunkPropertyParser   7 2 0   71.43%
ase / io / vasp_parsers / vasp_outcar_parsers.py VaspHeaderPropertyParser   0 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py SimpleVaspChunkParser   0 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py SimpleVaspHeaderParser   0 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py Spinpol   5 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py SpeciesTypes   18 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py IonsPerSpecies   4 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py KpointHeader   23 1 0   95.65%
ase / io / vasp_parsers / vasp_outcar_parsers.py Stress   8 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py Cell   7 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py PositionsAndForces   10 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py Magmom   14 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py Magmoms   31 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py EFermi   4 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py Energy   9 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py Kpoints   37 2 0   94.59%
ase / io / vasp_parsers / vasp_outcar_parsers.py DefaultParsersContainer   7 1 0   85.71%
ase / io / vasp_parsers / vasp_outcar_parsers.py TypeParser   11 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py ChunkParser   9 1 0   88.89%
ase / io / vasp_parsers / vasp_outcar_parsers.py HeaderParser   2 1 0   50.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py OutcarChunkParser   20 2 0   90.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py OutcarHeaderParser   30 3 0   90.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py OUTCARChunk   6 0 0   100.00%
ase / io / vasp_parsers / vasp_outcar_parsers.py (no class)   191 6 0   96.86%
ase / io / vtkxml.py (no class)   75 71 0   5.33%
ase / io / wannier90.py (no class)   49 3 0   93.88%
ase / io / wien2k.py (no class)   143 46 0   67.83%
ase / io / x3d.py X3D   12 1 0   91.67%
ase / io / x3d.py (no class)   75 0 0   100.00%
ase / io / xsd.py (no class)   166 51 0   69.28%
ase / io / xsf.py (no class)   190 7 0   96.32%
ase / io / xtd.py (no class)   115 37 0   67.83%
ase / io / xyz.py (no class)   28 0 0   100.00%
ase / io / zmatrix.py _ZMatrixToAtoms   95 5 0   94.74%
ase / io / zmatrix.py (no class)   37 1 0   97.30%
ase / lattice / __init__.py BravaisLattice   77 12 0   84.42%
ase / lattice / __init__.py Variant   9 0 0   100.00%
ase / lattice / __init__.py UnconventionalLattice   0 0 0   100.00%
ase / lattice / __init__.py Cubic   1 0 0   100.00%
ase / lattice / __init__.py CUB   1 0 0   100.00%
ase / lattice / __init__.py FCC   1 0 0   100.00%
ase / lattice / __init__.py BCC   1 0 0   100.00%
ase / lattice / __init__.py TET   2 0 0   100.00%
ase / lattice / __init__.py BCT   13 0 0   100.00%
ase / lattice / __init__.py Orthorhombic   2 0 0   100.00%
ase / lattice / __init__.py ORC   1 0 0   100.00%
ase / lattice / __init__.py ORCF   20 0 0   100.00%
ase / lattice / __init__.py ORCI   10 0 0   100.00%
ase / lattice / __init__.py ORCC   7 0 0   100.00%
ase / lattice / __init__.py HEX   3 0 0   100.00%
ase / lattice / __init__.py RHL   21 0 0   100.00%
ase / lattice / __init__.py MCL   11 2 0   81.82%
ase / lattice / __init__.py MCLC   57 2 0   96.49%
ase / lattice / __init__.py TRI   36 1 0   97.22%
ase / lattice / __init__.py OBL   12 0 0   100.00%
ase / lattice / __init__.py HEX2D   3 0 0   100.00%
ase / lattice / __init__.py RECT   3 0 0   100.00%
ase / lattice / __init__.py CRECT   13 0 0   100.00%
ase / lattice / __init__.py SQR   2 0 0   100.00%
ase / lattice / __init__.py LINE   2 0 0   100.00%
ase / lattice / __init__.py LatticeMatcher   25 0 0   100.00%
ase / lattice / __init__.py Match   2 0 0   100.00%
ase / lattice / __init__.py NormalizedLatticeMatcher   80 1 0   98.75%
ase / lattice / __init__.py (no class)   352 4 0   98.86%
ase / lattice / bravais.py Bravais   247 52 0   78.95%
ase / lattice / bravais.py MillerInfo   1 1 0   0.00%
ase / lattice / bravais.py Lattice   0 0 0   100.00%
ase / lattice / bravais.py (no class)   39 1 0   97.44%
ase / lattice / compounds.py NaClFactory   0 0 0   100.00%
ase / lattice / compounds.py CsClFactory   0 0 0   100.00%
ase / lattice / compounds.py ZnSFactory   0 0 0   100.00%
ase / lattice / compounds.py AuCuFactory   0 0 0   100.00%
ase / lattice / compounds.py AuCu3Factory   0 0 0   100.00%
ase / lattice / compounds.py TriclinicFe2O3Factory   0 0 0   100.00%
ase / lattice / compounds.py HexagonalFe2O3Factory   0 0 0   100.00%
ase / lattice / compounds.py (no class)   31 0 0   100.00%
ase / lattice / cubic.py SimpleCubicFactory   26 7 0   73.08%
ase / lattice / cubic.py FaceCenteredCubicFactory   0 0 0   100.00%
ase / lattice / cubic.py BodyCenteredCubicFactory   0 0 0   100.00%
ase / lattice / cubic.py DiamondFactory   0 0 0   100.00%
ase / lattice / cubic.py (no class)   36 0 0   100.00%
ase / lattice / hexagonal.py HexagonalFactory   38 15 0   60.53%
ase / lattice / hexagonal.py HexagonalClosedPackedFactory   0 0 0   100.00%
ase / lattice / hexagonal.py GraphiteFactory   0 0 0   100.00%
ase / lattice / hexagonal.py GrapheneFactory   0 0 0   100.00%
ase / lattice / hexagonal.py (no class)   20 0 0   100.00%
ase / lattice / monoclinic.py SimpleMonoclinicFactory   7 7 0   0.00%
ase / lattice / monoclinic.py BaseCenteredMonoclinicFactory   0 0 0   100.00%
ase / lattice / monoclinic.py (no class)   12 0 0   100.00%
ase / lattice / orthorhombic.py SimpleOrthorhombicFactory   29 29 0   0.00%
ase / lattice / orthorhombic.py BaseCenteredOrthorhombicFactory   4 4 0   0.00%
ase / lattice / orthorhombic.py BodyCenteredOrthorhombicFactory   4 4 0   0.00%
ase / lattice / orthorhombic.py FaceCenteredOrthorhombicFactory   4 4 0   0.00%
ase / lattice / orthorhombic.py (no class)   34 0 0   100.00%
ase / lattice / tetragonal.py _Tetragonalize   8 8 0   0.00%
ase / lattice / tetragonal.py SimpleTetragonalFactory   0 0 0   100.00%
ase / lattice / tetragonal.py CenteredTetragonalFactory   0 0 0   100.00%
ase / lattice / tetragonal.py (no class)   10 0 0   100.00%
ase / lattice / triclinic.py TriclinicFactory   37 2 0   94.59%
ase / lattice / triclinic.py (no class)   12 0 0   100.00%
ase / md / __init__.py (no class)   6 0 0   100.00%
ase / md / analysis.py DiffusionCoefficient   100 42 0   58.00%
ase / md / analysis.py (no class)   15 0 0   100.00%
ase / md / andersen.py Andersen   50 4 0   92.00%
ase / md / andersen.py (no class)   12 0 0   100.00%
ase / md / bussi.py Bussi   26 0 0   100.00%
ase / md / bussi.py (no class)   9 0 0   100.00%
ase / md / contour_exploration.py ContourExploration   139 6 0   95.68%
ase / md / contour_exploration.py (no class)   22 0 0   100.00%
ase / md / fix.py FixRotation   18 0 0   100.00%
ase / md / fix.py (no class)   4 0 0   100.00%
ase / md / langevin.py Langevin   62 6 0   90.32%
ase / md / langevin.py (no class)   14 0 0   100.00%
ase / md / langevinbaoab.py LangevinBAOAB   149 19 0   87.25%
ase / md / langevinbaoab.py (no class)   23 0 0   100.00%
ase / md / logger.py MDLogger   46 13 0   71.74%
ase / md / logger.py (no class)   9 0 0   100.00%
ase / md / md.py MolecularDynamics   34 2 0   94.12%
ase / md / md.py (no class)   29 8 0   72.41%
ase / md / melchionna.py MelchionnaNPT   223 88 0   60.54%
ase / md / melchionna.py WeakMethodWrapper   4 4 0   0.00%
ase / md / melchionna.py (no class)   56 0 0   100.00%
ase / md / nose_hoover_chain.py NoseHooverChainNVT   22 0 0   100.00%
ase / md / nose_hoover_chain.py NoseHooverChainThermostat   37 0 0   100.00%
ase / md / nose_hoover_chain.py IsotropicMTKNPT   51 1 0   98.04%
ase / md / nose_hoover_chain.py IsotropicMTKBarostat   39 0 0   100.00%
ase / md / nose_hoover_chain.py MTKNPT   55 1 0   98.18%
ase / md / nose_hoover_chain.py MTKBarostat   40 0 0   100.00%
ase / md / nose_hoover_chain.py (no class)   67 0 0   100.00%
ase / md / npt.py NPT   0 0 0   100.00%
ase / md / npt.py (no class)   6 0 0   100.00%
ase / md / nptberendsen.py NPTBerendsen   46 14 0   69.57%
ase / md / nptberendsen.py Inhomogeneous_NPTBerendsen   16 16 0   0.00%
ase / md / nptberendsen.py (no class)   21 0 0   100.00%
ase / md / nvtberendsen.py NVTBerendsen   41 11 0   73.17%
ase / md / nvtberendsen.py (no class)   15 0 0   100.00%
ase / md / switch_langevin.py SwitchLangevin   34 4 0   88.24%
ase / md / switch_langevin.py (no class)   14 0 0   100.00%
ase / md / velocitydistribution.py UnitError   0 0 0   100.00%
ase / md / velocitydistribution.py (no class)   120 26 0   78.33%
ase / md / verlet.py VelocityVerlet   14 0 0   100.00%
ase / md / verlet.py (no class)   3 0 0   100.00%
ase / mep / __init__.py (no class)   5 0 0   100.00%
ase / mep / autoneb.py AutoNEB   281 69 0   75.44%
ase / mep / autoneb.py seriel_writer   5 0 0   100.00%
ase / mep / autoneb.py (no class)   55 16 0   70.91%
ase / mep / dimer.py DimerOptimizable   4 0 0   100.00%
ase / mep / dimer.py DimerEigenmodeSearch   106 21 0   80.19%
ase / mep / dimer.py MinModeControl   27 9 0   66.67%
ase / mep / dimer.py DimerControl   12 1 0   91.67%
ase / mep / dimer.py MinModeAtoms   250 106 0   57.60%
ase / mep / dimer.py MinModeTranslate   66 1 0   98.48%
ase / mep / dimer.py (no class)   120 27 0   77.50%
ase / mep / dyneb.py (no class)   2 0 0   100.00%
ase / mep / neb.py Spring   11 0 0   100.00%
ase / mep / neb.py NEBState   12 1 0   91.67%
ase / mep / neb.py NEBMethod   2 0 2   100.00%
ase / mep / neb.py ImprovedTangentMethod   14 0 0   100.00%
ase / mep / neb.py ASENEBMethod   11 0 0   100.00%
ase / mep / neb.py FullSpringMethod   12 0 0   100.00%
ase / mep / neb.py BaseSplineMethod   3 0 0   100.00%
ase / mep / neb.py SplineMethod   3 0 0   100.00%
ase / mep / neb.py StringMethod   4 0 0   100.00%
ase / mep / neb.py NEBOptimizable   7 0 0   100.00%
ase / mep / neb.py BaseNEB   169 27 0   84.02%
ase / mep / neb.py DyNEB   43 4 0   90.70%
ase / mep / neb.py NEB   5 0 0   100.00%
ase / mep / neb.py NEBOptimizer   52 5 0   90.38%
ase / mep / neb.py IDPP   22 1 0   95.45%
ase / mep / neb.py SingleCalculatorNEB   2 0 0   100.00%
ase / mep / neb.py NEBTools   70 60 0   14.29%
ase / mep / neb.py NEBtools   1 1 0   0.00%
ase / mep / neb.py (no class)   190 4 4   97.89%
ase / neighborlist.py NewPrimitiveNeighborList   40 4 1   90.00%
ase / neighborlist.py PrimitiveNeighborList   78 1 1   98.72%
ase / neighborlist.py NeighborList   13 6 0   53.85%
ase / neighborlist.py (no class)   247 4 0   98.38%
ase / nomad.py NomadEntry   17 5 0   70.59%
ase / nomad.py (no class)   40 0 0   100.00%
ase / optimize / __init__.py (no class)   13 0 0   100.00%
ase / optimize / basin.py BasinHopping   68 2 0   97.06%
ase / optimize / basin.py (no class)   17 0 0   100.00%
ase / optimize / bfgs.py BFGS   66 17 0   74.24%
ase / optimize / bfgs.py oldBFGS   2 2 0   0.00%
ase / optimize / bfgs.py (no class)   19 0 0   100.00%
ase / optimize / bfgslinesearch.py BFGSLineSearch   104 16 0   84.62%
ase / optimize / bfgslinesearch.py (no class)   27 5 0   81.48%
ase / optimize / cellawarebfgs.py CellAwareBFGS   42 0 0   100.00%
ase / optimize / cellawarebfgs.py (no class)   25 0 0   100.00%
ase / optimize / climbfixinternals.py BFGSClimbFixInternals   45 1 0   97.78%
ase / optimize / climbfixinternals.py (no class)   26 0 0   100.00%
ase / optimize / fire.py FIRE   56 1 0   98.21%
ase / optimize / fire.py (no class)   29 5 0   82.76%
ase / optimize / fire2.py FIRE2   66 3 0   95.45%
ase / optimize / fire2.py (no class)   9 0 0   100.00%
ase / optimize / gpmin / __init__.py (no class)   0 0 0   100.00%
ase / optimize / gpmin / gp.py GaussianProcess   53 30 0   43.40%
ase / optimize / gpmin / gp.py (no class)   12 0 0   100.00%
ase / optimize / gpmin / gpmin.py GPMin   104 37 0   64.42%
ase / optimize / gpmin / gpmin.py (no class)   18 0 0   100.00%
ase / optimize / gpmin / kernel.py Kernel   3 2 0   33.33%
ase / optimize / gpmin / kernel.py SE_kernel   7 3 0   57.14%
ase / optimize / gpmin / kernel.py SquaredExponential   41 18 0   56.10%
ase / optimize / gpmin / kernel.py (no class)   29 0 0   100.00%
ase / optimize / gpmin / prior.py Prior   4 0 0   100.00%
ase / optimize / gpmin / prior.py ZeroPrior   2 2 0   0.00%
ase / optimize / gpmin / prior.py ConstantPrior   7 0 0   100.00%
ase / optimize / gpmin / prior.py CalculatorPrior   7 7 0   0.00%
ase / optimize / gpmin / prior.py (no class)   14 0 0   100.00%
ase / optimize / lbfgs.py LBFGS   97 23 0   76.29%
ase / optimize / lbfgs.py LBFGSLineSearch   2 0 0   100.00%
ase / optimize / lbfgs.py (no class)   18 0 0   100.00%
ase / optimize / mdmin.py MDMin   22 1 0   95.45%
ase / optimize / mdmin.py (no class)   10 0 0   100.00%
ase / optimize / minimahopping.py MinimaHopping   216 50 0   76.85%
ase / optimize / minimahopping.py ComparePositions   57 0 0   100.00%
ase / optimize / minimahopping.py PassedMinimum   16 0 0   100.00%
ase / optimize / minimahopping.py MHPlot   135 135 0   0.00%
ase / optimize / minimahopping.py CombinedAxis   23 23 0   0.00%
ase / optimize / minimahopping.py (no class)   53 5 0   90.57%
ase / optimize / ode.py ODE12r   10 0 0   100.00%
ase / optimize / ode.py (no class)   82 12 0   85.37%
ase / optimize / oldqn.py GoodOldQuasiNewton   182 65 0   64.29%
ase / optimize / oldqn.py (no class)   86 5 0   94.19%
ase / optimize / optimize.py RestartError   0 0 0   100.00%
ase / optimize / optimize.py OptimizableAtoms   13 0 0   100.00%
ase / optimize / optimize.py Log   13 3 0   76.92%
ase / optimize / optimize.py BaseDynamics   50 9 1   82.00%
ase / optimize / optimize.py Dynamics   29 2 0   93.10%
ase / optimize / optimize.py Optimizer   46 1 0   97.83%
ase / optimize / optimize.py (no class)   63 0 0   100.00%
ase / optimize / precon / __init__.py PreconODE12r   3 0 0   100.00%
ase / optimize / precon / __init__.py (no class)   7 0 0   100.00%
ase / optimize / precon / fire.py PreconFIRE   99 17 0   82.83%
ase / optimize / precon / fire.py (no class)   13 0 0   100.00%
ase / optimize / precon / lbfgs.py PreconLBFGS   163 26 0   84.05%
ase / optimize / precon / lbfgs.py (no class)   23 0 0   100.00%
ase / optimize / precon / neighbors.py (no class)   37 1 0   97.30%
ase / optimize / precon / precon.py Precon   7 0 5   100.00%
ase / optimize / precon / precon.py Logfile   8 4 0   50.00%
ase / optimize / precon / precon.py SparsePrecon   145 47 0   67.59%
ase / optimize / precon / precon.py SparseCoeffPrecon   71 8 1   88.73%
ase / optimize / precon / precon.py Pfrommer   27 2 0   92.59%
ase / optimize / precon / precon.py IdentityPrecon   5 0 0   100.00%
ase / optimize / precon / precon.py C1   2 0 0   100.00%
ase / optimize / precon / precon.py Exp   3 0 0   100.00%
ase / optimize / precon / precon.py FF   85 15 0   82.35%
ase / optimize / precon / precon.py Exp_FF   93 12 0   87.10%
ase / optimize / precon / precon.py SplineFit   10 0 0   100.00%
ase / optimize / precon / precon.py PreconImages   64 2 0   96.88%
ase / optimize / precon / precon.py (no class)   145 4 12   97.24%
ase / optimize / sciopt.py Converged   0 0 0   100.00%
ase / optimize / sciopt.py OptimizerConvergenceError   0 0 0   100.00%
ase / optimize / sciopt.py SciPyOptimizer   36 4 0   88.89%
ase / optimize / sciopt.py SciPyFminCG   4 1 0   75.00%
ase / optimize / sciopt.py SciPyFminBFGS   4 1 0   75.00%
ase / optimize / sciopt.py SciPyGradientlessOptimizer   21 21 0   0.00%
ase / optimize / sciopt.py SciPyFmin   1 1 0   0.00%
ase / optimize / sciopt.py SciPyFminPowell   6 6 0   0.00%
ase / optimize / sciopt.py (no class)   37 0 0   100.00%
ase / optimize / test / __init__.py (no class)   0 0 0   100.00%
ase / optimize / test / analyze.py (no class)   37 33 2   10.81%
ase / optimize / test / generate_rst.py (no class)   22 16 2   27.27%
ase / optimize / test / neb.py (no class)   30 24 2   20.00%
ase / optimize / test / systems.py (no class)   56 47 2   16.07%
ase / optimize / test / test.py Wrapper   48 48 0   0.00%
ase / optimize / test / test.py (no class)   74 47 2   36.49%
ase / outputs.py Properties   30 1 0   96.67%
ase / outputs.py Property   8 1 1   87.50%
ase / outputs.py ScalarProperty   4 0 0   100.00%
ase / outputs.py ArrayProperty   3 0 0   100.00%
ase / outputs.py (no class)   55 0 2   100.00%
ase / parallel.py DummyMPI   14 0 0   100.00%
ase / parallel.py MPI   6 1 0   83.33%
ase / parallel.py MPI4PY   36 36 0   0.00%
ase / parallel.py AsapCommWrapper   5 5 0   0.00%
ase / parallel.py (no class)   159 62 0   61.01%
ase / phasediagram.py Pourbaix   91 15 0   83.52%
ase / phasediagram.py PhaseDiagram   178 100 0   43.82%
ase / phasediagram.py (no class)   101 2 0   98.02%
ase / phonons.py Displacement   82 7 0   91.46%
ase / phonons.py Phonons   200 50 0   75.00%
ase / phonons.py (no class)   54 0 0   100.00%
ase / pourbaix.py Species   36 7 0   80.56%
ase / pourbaix.py RedOx   57 0 0   100.00%
ase / pourbaix.py Pourbaix   95 6 1   93.68%
ase / pourbaix.py PourbaixDiagram   67 6 0   91.04%
ase / pourbaix.py (no class)   144 4 0   97.22%
ase / quaternions.py Quaternion   106 20 0   81.13%
ase / quaternions.py (no class)   19 0 0   100.00%
ase / spacegroup / __init__.py (no class)   5 0 0   100.00%
ase / spacegroup / crystal_data.py (no class)   28 0 0   100.00%
ase / spacegroup / spacegroup.py SpacegroupError   0 0 0   100.00%
ase / spacegroup / spacegroup.py SpacegroupNotFoundError   0 0 0   100.00%
ase / spacegroup / spacegroup.py SpacegroupValueError   0 0 0   100.00%
ase / spacegroup / spacegroup.py Spacegroup   205 15 0   92.68%
ase / spacegroup / spacegroup.py (no class)   219 19 0   91.32%
ase / spacegroup / symmetrize.py SpglibDatasetWrapper   7 7 0   0.00%
ase / spacegroup / symmetrize.py IntermediateDatasetError   0 0 0   100.00%
ase / spacegroup / symmetrize.py (no class)   119 3 0   97.48%
ase / spacegroup / utils.py (no class)   61 6 0   90.16%
ase / spacegroup / xtal.py (no class)   75 5 0   93.33%
ase / spectrum / __init__.py (no class)   0 0 0   100.00%
ase / spectrum / band_structure.py BandStructurePlot   95 13 0   86.32%
ase / spectrum / band_structure.py BandStructure   15 0 0   100.00%
ase / spectrum / band_structure.py (no class)   79 10 0   87.34%
ase / spectrum / doscollection.py DOSCollection   55 0 2   100.00%
ase / spectrum / doscollection.py RawDOSCollection   4 0 0   100.00%
ase / spectrum / doscollection.py GridDOSCollection   61 0 2   100.00%
ase / spectrum / doscollection.py (no class)   57 0 8   100.00%
ase / spectrum / dosdata.py DOSData   43 0 0   100.00%
ase / spectrum / dosdata.py GeneralDOSData   10 0 0   100.00%
ase / spectrum / dosdata.py RawDOSData   12 0 0   100.00%
ase / spectrum / dosdata.py GridDOSData   44 0 0   100.00%
ase / spectrum / dosdata.py (no class)   43 0 0   100.00%
ase / stress.py (no class)   43 3 0   93.02%
ase / symbols.py Symbols   65 4 0   93.85%
ase / symbols.py (no class)   37 0 0   100.00%
ase / thermochemistry.py AbstractMode   3 2 0   33.33%
ase / thermochemistry.py HarmonicMode   19 2 0   89.47%
ase / thermochemistry.py RRHOMode   49 4 0   91.84%
ase / thermochemistry.py BaseThermoChem   114 14 0   87.72%
ase / thermochemistry.py HarmonicThermo   49 0 0   100.00%
ase / thermochemistry.py QuasiHarmonicThermo   6 0 0   100.00%
ase / thermochemistry.py MSRRHOThermo   9 0 0   100.00%
ase / thermochemistry.py HinderedThermo   111 5 0   95.50%
ase / thermochemistry.py IdealGasThermo   106 3 0   97.17%
ase / thermochemistry.py CrystalThermo   80 13 0   83.75%
ase / thermochemistry.py (no class)   105 0 0   100.00%
ase / transport / __init__.py (no class)   2 0 0   100.00%
ase / transport / calculators.py TransportCalculator   242 106 0   56.20%
ase / transport / calculators.py TransportCalculator.set.Trash   2 0 0   100.00%
ase / transport / calculators.py (no class)   23 0 0   100.00%
ase / transport / greenfunction.py GreenFunction   32 7 0   78.12%
ase / transport / greenfunction.py (no class)   8 0 0   100.00%
ase / transport / selfenergy.py LeadSelfEnergy   36 1 0   97.22%
ase / transport / selfenergy.py BoxProbe   9 9 0   0.00%
ase / transport / selfenergy.py (no class)   11 0 0   100.00%
ase / transport / stm.py STM   99 99 0   0.00%
ase / transport / stm.py (no class)   12 0 0   100.00%
ase / transport / tools.py (no class)   46 6 0   86.96%
ase / units.py Units   2 0 0   100.00%
ase / units.py (no class)   46 0 0   100.00%
ase / utils / __init__.py DevNull   7 6 0   14.29%
ase / utils / __init__.py Lock   24 0 0   100.00%
ase / utils / __init__.py OpenLock   4 4 0   0.00%
ase / utils / __init__.py iofunction   13 0 0   100.00%
ase / utils / __init__.py ExperimentalFeatureWarning   0 0 0   100.00%
ase / utils / __init__.py _DelExitStack   1 0 0   100.00%
ase / utils / __init__.py IOContext   13 0 0   100.00%
ase / utils / __init__.py OldSpglibError   0 0 0   100.00%
ase / utils / __init__.py (no class)   342 63 0   81.58%
ase / utils / abc.py Optimizable   5 0 0   100.00%
ase / utils / abc.py (no class)   18 0 0   100.00%
ase / utils / arraywrapper.py (no class)   38 0 0   100.00%
ase / utils / cext.py (no class)   14 6 0   57.14%
ase / utils / checkimports.py (no class)   36 6 10   83.33%
ase / utils / cube.py (no class)   39 0 0   100.00%
ase / utils / deltacodesdft.py (no class)   14 11 0   21.43%
ase / utils / ff.py Morse   6 0 0   100.00%
ase / utils / ff.py Bond   7 0 0   100.00%
ase / utils / ff.py Angle   9 0 0   100.00%
ase / utils / ff.py Dihedral   10 0 0   100.00%
ase / utils / ff.py VdW   22 7 0   68.18%
ase / utils / ff.py Coulomb   8 8 0   0.00%
ase / utils / ff.py (no class)   553 238 0   56.96%
ase / utils / filecache.py Locked   0 0 0   100.00%
ase / utils / filecache.py JSONBackend   7 0 0   100.00%
ase / utils / filecache.py ULMBackend   14 1 0   92.86%
ase / utils / filecache.py CacheLock   8 2 0   75.00%
ase / utils / filecache.py _MultiFileCacheTemplate   46 4 0   91.30%
ase / utils / filecache.py _CombinedCacheTemplate   29 1 0   96.55%
ase / utils / filecache.py MultiFileJSONCache   0 0 0   100.00%
ase / utils / filecache.py MultiFileULMCache   0 0 0   100.00%
ase / utils / filecache.py CombinedJSONCache   0 0 0   100.00%
ase / utils / filecache.py CombinedULMCache   0 0 0   100.00%
ase / utils / filecache.py (no class)   92 0 0   100.00%
ase / utils / forcecurve.py ForceFit   14 14 0   0.00%
ase / utils / forcecurve.py (no class)   99 8 4   91.92%
ase / utils / linesearch.py LineSearch   228 39 0   82.89%
ase / utils / linesearch.py (no class)   10 0 0   100.00%
ase / utils / linesearcharmijo.py LinearPath   2 0 0   100.00%
ase / utils / linesearcharmijo.py RumPath   31 31 0   0.00%
ase / utils / linesearcharmijo.py LineSearchArmijo   96 21 0   78.12%
ase / utils / linesearcharmijo.py (no class)   23 5 0   78.26%
ase / utils / parsemath.py (no class)   94 14 0   85.11%
ase / utils / plotting.py SimplePlottingAxes   16 2 0   87.50%
ase / utils / plotting.py (no class)   7 0 0   100.00%
ase / utils / plugins.py ExternalIOFormat   0 0 0   100.00%
ase / utils / plugins.py ExternalViewer   0 0 0   100.00%
ase / utils / plugins.py (no class)   15 0 0   100.00%
ase / utils / ptable.py (no class)   24 0 0   100.00%
ase / utils / structure_comparator.py SpgLibNotFoundError   1 1 0   0.00%
ase / utils / structure_comparator.py SymmetryEquivalenceCheck   260 14 0   94.62%
ase / utils / structure_comparator.py (no class)   33 0 0   100.00%
ase / utils / timing.py Timer   64 8 0   87.50%
ase / utils / timing.py timer   23 2 0   91.30%
ase / utils / timing.py (no class)   25 6 0   76.00%
ase / utils / xrdebye.py XrDebye   111 22 0   80.18%
ase / utils / xrdebye.py (no class)   14 0 0   100.00%
ase / vibrations / __init__.py (no class)   4 0 0   100.00%
ase / vibrations / albrecht.py Albrecht   261 29 0   88.89%
ase / vibrations / albrecht.py (no class)   24 0 0   100.00%
ase / vibrations / data.py VibrationsData   122 3 0   97.54%
ase / vibrations / data.py (no class)   58 0 0   100.00%
ase / vibrations / franck_condon.py Factorial   14 2 0   85.71%
ase / vibrations / franck_condon.py FranckCondonOverlap   23 0 0   100.00%
ase / vibrations / franck_condon.py FranckCondonRecursive   63 7 0   88.89%
ase / vibrations / franck_condon.py FranckCondon   108 0 0   100.00%
ase / vibrations / franck_condon.py (no class)   34 0 0   100.00%
ase / vibrations / infrared.py Infrared   114 63 0   44.74%
ase / vibrations / infrared.py (no class)   13 0 0   100.00%
ase / vibrations / pickle2json.py (no class)   30 5 2   83.33%
ase / vibrations / placzek.py Placzek   20 1 0   95.00%
ase / vibrations / placzek.py PlaczekStatic   15 0 0   100.00%
ase / vibrations / placzek.py PlaczekStaticPhonons   0 0 0   100.00%
ase / vibrations / placzek.py Profeta   39 2 0   94.87%
ase / vibrations / placzek.py (no class)   22 0 0   100.00%
ase / vibrations / raman.py RamanCalculatorBase   7 0 0   100.00%
ase / vibrations / raman.py StaticRamanCalculatorBase   9 0 0   100.00%
ase / vibrations / raman.py StaticRamanCalculator   0 0 0   100.00%
ase / vibrations / raman.py StaticRamanPhononsCalculator   0 0 0   100.00%
ase / vibrations / raman.py RamanBase   9 1 0   88.89%
ase / vibrations / raman.py RamanData   77 18 0   76.62%
ase / vibrations / raman.py Raman   17 0 0   100.00%
ase / vibrations / raman.py RamanPhonons   28 1 0   96.43%
ase / vibrations / raman.py (no class)   43 0 0   100.00%
ase / vibrations / resonant_raman.py ResonantRamanCalculator   28 0 0   100.00%
ase / vibrations / resonant_raman.py ResonantRaman   203 57 0   71.92%
ase / vibrations / resonant_raman.py LrResonantRaman   51 51 0   0.00%
ase / vibrations / resonant_raman.py (no class)   29 0 0   100.00%
ase / vibrations / vibrations.py AtomicDisplacements   5 0 0   100.00%
ase / vibrations / vibrations.py Displacement   20 0 0   100.00%
ase / vibrations / vibrations.py Vibrations   201 30 0   85.07%
ase / vibrations / vibrations.py (no class)   62 0 0   100.00%
ase / visualize / __init__.py (no class)   12 4 0   66.67%
ase / visualize / mlab.py (no class)   74 64 2   13.51%
ase / visualize / ngl.py NGLDisplay   48 48 0   0.00%
ase / visualize / ngl.py (no class)   9 1 0   88.89%
ase / visualize / paraview_script.py (no class)   17 16 2   5.88%
ase / visualize / plot.py Matplotlib   10 0 0   100.00%
ase / visualize / plot.py (no class)   26 4 0   84.62%
ase / visualize / sage.py (no class)   18 14 0   22.22%
ase / visualize / viewers.py UnknownViewerError   0 0 0   100.00%
ase / visualize / viewers.py AbstractViewer   1 1 0   0.00%
ase / visualize / viewers.py PyViewer   9 6 0   33.33%
ase / visualize / viewers.py CLIViewer   24 2 0   91.67%
ase / visualize / viewers.py (no class)   87 12 2   86.21%
ase / visualize / x3d.py (no class)   18 11 0   38.89%
Total     67479 15290 186   77.34%

No items found using the specified filter.