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MANIFEST.in
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pyproject.toml
setup.py
Doc/conf_api.py
Doc/conf_help.py
Doc/mdanse_logo.png
Doc/theory_help.tex
Doc/_static/custom.css
Doc/_static/mdanse_logo.png
Doc/figures/msd_water.eps
Extensions/atomic_trajectory.pyx
Extensions/atoms_in_shell.pyx
Extensions/change_coordinates.pyx
Extensions/com_trajectory.pyx
Extensions/contiguous_coordinates.pyx
Extensions/distance_histogram.pyx
Extensions/fast_calculation.pyx
Extensions/fold_coordinates.pyx
Extensions/mic_fast_calc.pyx
Extensions/mt_fast_calc.pyx
Extensions/sas_fast_calc.pyx
Extensions/sd_fast_calc.pyx
Extensions/xtc/trr.c
Extensions/xtc/trr.pyx
Extensions/xtc/trrlib.pxd
Extensions/xtc/xdrlib.pxd
Extensions/xtc/xtc.c
Extensions/xtc/xtc.pyx
Extensions/xtc/include/ms_stdint.h
Extensions/xtc/include/trr_header.h
Extensions/xtc/include/xdr_seek.h
Extensions/xtc/include/xdrfile.h
Extensions/xtc/include/xdrfile_trr.h
Extensions/xtc/include/xdrfile_xtc.h
Extensions/xtc/src/xdr_seek.c
Extensions/xtc/src/xdrfile.c
Extensions/xtc/src/xdrfile_trr.c
Extensions/xtc/src/xdrfile_xtc.c
Src/MDANSE/__init__.py
Src/MDANSE.egg-info/PKG-INFO
Src/MDANSE.egg-info/SOURCES.txt
Src/MDANSE.egg-info/dependency_links.txt
Src/MDANSE.egg-info/entry_points.txt
Src/MDANSE.egg-info/requires.txt
Src/MDANSE.egg-info/top_level.txt
Src/MDANSE/Chemistry/ChemicalEntity.py
Src/MDANSE/Chemistry/Databases.py
Src/MDANSE/Chemistry/Structrures.py
Src/MDANSE/Chemistry/__init__.py
Src/MDANSE/Chemistry/atoms.json
Src/MDANSE/Chemistry/molecules.json
Src/MDANSE/Chemistry/nucleotides.json
Src/MDANSE/Chemistry/residues.json
Src/MDANSE/Core/Error.py
Src/MDANSE/Core/Platform.py
Src/MDANSE/Core/Singleton.py
Src/MDANSE/Core/SubclassFactory.py
Src/MDANSE/Core/__init__.py
Src/MDANSE/Extensions/__init__.py
Src/MDANSE/Framework/Configurable.py
Src/MDANSE/Framework/Status.py
Src/MDANSE/Framework/Units.py
Src/MDANSE/Framework/UserDefinitionStore.py
Src/MDANSE/Framework/__init__.py
Src/MDANSE/Framework/units.json
Src/MDANSE/Framework/AtomMapping/__init__.py
Src/MDANSE/Framework/AtomMapping/atom_mapping.py
Src/MDANSE/Framework/AtomSelector/__init__.py
Src/MDANSE/Framework/AtomSelector/all_selector.py
Src/MDANSE/Framework/AtomSelector/atom_selectors.py
Src/MDANSE/Framework/AtomSelector/group_selectors.py
Src/MDANSE/Framework/AtomSelector/molecule_selectors.py
Src/MDANSE/Framework/AtomSelector/selector.py
Src/MDANSE/Framework/Configurators/ASEFileConfigurator.py
Src/MDANSE/Framework/Configurators/AseInputFileConfigurator.py
Src/MDANSE/Framework/Configurators/AtomMappingConfigurator.py
Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py
Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py
Src/MDANSE/Framework/Configurators/AtomsListConfigurator.py
Src/MDANSE/Framework/Configurators/AxisSelectionConfigurator.py
Src/MDANSE/Framework/Configurators/BasisSelectionConfigurator.py
Src/MDANSE/Framework/Configurators/BooleanConfigurator.py
Src/MDANSE/Framework/Configurators/ConfigFileConfigurator.py
Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py
Src/MDANSE/Framework/Configurators/FileWithAtomDataConfigurator.py
Src/MDANSE/Framework/Configurators/FloatConfigurator.py
Src/MDANSE/Framework/Configurators/FramesConfigurator.py
Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py
Src/MDANSE/Framework/Configurators/HDFInputFileConfigurator.py
Src/MDANSE/Framework/Configurators/HDFTrajectoryConfigurator.py
Src/MDANSE/Framework/Configurators/IConfigurator.py
Src/MDANSE/Framework/Configurators/InputDirectoryConfigurator.py
Src/MDANSE/Framework/Configurators/InputFileConfigurator.py
Src/MDANSE/Framework/Configurators/InstrumentResolutionConfigurator.py
Src/MDANSE/Framework/Configurators/IntegerConfigurator.py
Src/MDANSE/Framework/Configurators/InterpolationOrderConfigurator.py
Src/MDANSE/Framework/Configurators/MDFileConfigurator.py
Src/MDANSE/Framework/Configurators/MDMCTrajectoryConfigurator.py
Src/MDANSE/Framework/Configurators/McStasInstrumentConfigurator.py
Src/MDANSE/Framework/Configurators/McStasOptionsConfigurator.py
Src/MDANSE/Framework/Configurators/McStasParametersConfigurator.py
Src/MDANSE/Framework/Configurators/MockTrajectoryConfigurator.py
Src/MDANSE/Framework/Configurators/MoleculeSelectionConfigurator.py
Src/MDANSE/Framework/Configurators/MultipleChoicesConfigurator.py
Src/MDANSE/Framework/Configurators/OutputDirectoryConfigurator.py
Src/MDANSE/Framework/Configurators/OutputFilesConfigurator.py
Src/MDANSE/Framework/Configurators/OutputTrajectoryConfigurator.py
Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py
Src/MDANSE/Framework/Configurators/ProjectionConfigurator.py
Src/MDANSE/Framework/Configurators/PythonObjectConfigurator.py
Src/MDANSE/Framework/Configurators/PythonScriptConfigurator.py
Src/MDANSE/Framework/Configurators/QVectorsConfigurator.py
Src/MDANSE/Framework/Configurators/RangeConfigurator.py
Src/MDANSE/Framework/Configurators/RunningModeConfigurator.py
Src/MDANSE/Framework/Configurators/SingleChoiceConfigurator.py
Src/MDANSE/Framework/Configurators/SingleOutputFileConfigurator.py
Src/MDANSE/Framework/Configurators/StringConfigurator.py
Src/MDANSE/Framework/Configurators/TrajectoryVariableConfigurator.py
Src/MDANSE/Framework/Configurators/VectorConfigurator.py
Src/MDANSE/Framework/Configurators/WeightsConfigurator.py
Src/MDANSE/Framework/Configurators/XDATCARFileConfigurator.py
Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py
Src/MDANSE/Framework/Configurators/XYZFileConfigurator.py
Src/MDANSE/Framework/Configurators/__init__.py
Src/MDANSE/Framework/Converters/ASE.py
Src/MDANSE/Framework/Converters/CASTEP.py
Src/MDANSE/Framework/Converters/CHARMM.py
Src/MDANSE/Framework/Converters/CP2K.py
Src/MDANSE/Framework/Converters/Converter.py
Src/MDANSE/Framework/Converters/DCD.py
Src/MDANSE/Framework/Converters/DFTB.py
Src/MDANSE/Framework/Converters/DL_POLY.py
Src/MDANSE/Framework/Converters/DMol.py
Src/MDANSE/Framework/Converters/Discover.py
Src/MDANSE/Framework/Converters/Forcite.py
Src/MDANSE/Framework/Converters/Gromacs.py
Src/MDANSE/Framework/Converters/ImprovedASE.py
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Src/MDANSE/Framework/Converters/XPLOR.py
Src/MDANSE/Framework/Converters/__init__.py
Src/MDANSE/Framework/Formats/HDFFormat.py
Src/MDANSE/Framework/Formats/IFormat.py
Src/MDANSE/Framework/Formats/MDAFormat.py
Src/MDANSE/Framework/Formats/MDTFormat.py
Src/MDANSE/Framework/Formats/SVGFormat.py
Src/MDANSE/Framework/Formats/TextFormat.py
Src/MDANSE/Framework/Formats/__init__.py
Src/MDANSE/Framework/Handlers/ColorizingStreamHandler.py
Src/MDANSE/Framework/Handlers/IHandler.py
Src/MDANSE/Framework/Handlers/LogfileHandler.py
Src/MDANSE/Framework/Handlers/__init__.py
Src/MDANSE/Framework/InputData/EmptyData.py
Src/MDANSE/Framework/InputData/HDFTrajectoryInputData.py
Src/MDANSE/Framework/InputData/IInputData.py
Src/MDANSE/Framework/InputData/InputFileData.py
Src/MDANSE/Framework/InputData/MVITraceInputData.py
Src/MDANSE/Framework/InputData/MockTrajectoryInputData.py
Src/MDANSE/Framework/InputData/PeriodicTableInputData.py
Src/MDANSE/Framework/InputData/__init__.py
Src/MDANSE/Framework/InstrumentResolutions/Gaussian.py
Src/MDANSE/Framework/InstrumentResolutions/IInstrumentResolution.py
Src/MDANSE/Framework/InstrumentResolutions/Ideal.py
Src/MDANSE/Framework/InstrumentResolutions/Lorentzian.py
Src/MDANSE/Framework/InstrumentResolutions/PseudoVoigt.py
Src/MDANSE/Framework/InstrumentResolutions/Square.py
Src/MDANSE/Framework/InstrumentResolutions/Triangular.py
Src/MDANSE/Framework/InstrumentResolutions/__init__.py
Src/MDANSE/Framework/Jobs/AngularCorrelation.py
Src/MDANSE/Framework/Jobs/AreaPerMolecule.py
Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py
Src/MDANSE/Framework/Jobs/CoordinationNumber.py
Src/MDANSE/Framework/Jobs/CroppedTrajectory.py
Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py
Src/MDANSE/Framework/Jobs/Density.py
Src/MDANSE/Framework/Jobs/DensityOfStates.py
Src/MDANSE/Framework/Jobs/DensityProfile.py
Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py
Src/MDANSE/Framework/Jobs/DistanceHistogram.py
Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py
Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py
Src/MDANSE/Framework/Jobs/Eccentricity.py
Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py
Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py
Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py
Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py
Src/MDANSE/Framework/Jobs/IJob.py
Src/MDANSE/Framework/Jobs/JobStatus.py
Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py
Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py
Src/MDANSE/Framework/Jobs/MolecularTrace.py
Src/MDANSE/Framework/Jobs/MoleculeFinder.py
Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py
Src/MDANSE/Framework/Jobs/OrderParameter.py
Src/MDANSE/Framework/Jobs/PairDistributionFunction.py
Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py
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Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py
Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py
Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py
Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py
Src/MDANSE/Framework/Jobs/StaticStructureFactor.py
Src/MDANSE/Framework/Jobs/StructureFactorFromScatteringFunction.py
Src/MDANSE/Framework/Jobs/Temperature.py
Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py
Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py
Src/MDANSE/Framework/Jobs/Voronoi.py
Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py
Src/MDANSE/Framework/Jobs/__init__.py
Src/MDANSE/Framework/OutputVariables/IOutputVariable.py
Src/MDANSE/Framework/OutputVariables/LineOutputVariable.py
Src/MDANSE/Framework/OutputVariables/SurfaceOutputVariable.py
Src/MDANSE/Framework/OutputVariables/VolumeOutputVariable.py
Src/MDANSE/Framework/OutputVariables/__init__.py
Src/MDANSE/Framework/Projectors/AxialProjector.py
Src/MDANSE/Framework/Projectors/IProjector.py
Src/MDANSE/Framework/Projectors/NullProjector.py
Src/MDANSE/Framework/Projectors/PlanarProjector.py
Src/MDANSE/Framework/Projectors/__init__.py
Src/MDANSE/Framework/QVectors/ApproximateDispersionQVectors.py
Src/MDANSE/Framework/QVectors/CircularLatticeQVectors.py
Src/MDANSE/Framework/QVectors/CircularQVectors.py
Src/MDANSE/Framework/QVectors/DispersionLatticeQVectors.py
Src/MDANSE/Framework/QVectors/GridQVectors.py
Src/MDANSE/Framework/QVectors/IQVectors.py
Src/MDANSE/Framework/QVectors/LatticeQVectors.py
Src/MDANSE/Framework/QVectors/LinearLatticeQVectors.py
Src/MDANSE/Framework/QVectors/LinearQVectors.py
Src/MDANSE/Framework/QVectors/MillerIndicesQVectors.py
Src/MDANSE/Framework/QVectors/SphericalLatticeQVectors.py
Src/MDANSE/Framework/QVectors/SphericalQVectors.py
Src/MDANSE/Framework/QVectors/__init__.py
Src/MDANSE/IO/FortranFormat.py
Src/MDANSE/IO/HDF.py
Src/MDANSE/IO/HDF5.py
Src/MDANSE/IO/IOUtils.py
Src/MDANSE/IO/PDB.py
Src/MDANSE/IO/PDBExportFilters.py
Src/MDANSE/IO/PDBReader.py
Src/MDANSE/IO/PDBSpaceGroups.py
Src/MDANSE/IO/TextFile.py
Src/MDANSE/IO/__init__.py
Src/MDANSE/Mathematics/Arithmetic.py
Src/MDANSE/Mathematics/Geometry.py
Src/MDANSE/Mathematics/Graph.py
Src/MDANSE/Mathematics/LinearAlgebra.py
Src/MDANSE/Mathematics/Signal.py
Src/MDANSE/Mathematics/Transformation.py
Src/MDANSE/Mathematics/__init__.py
Src/MDANSE/MolecularDynamics/Analysis.py
Src/MDANSE/MolecularDynamics/Configuration.py
Src/MDANSE/MolecularDynamics/Connectivity.py
Src/MDANSE/MolecularDynamics/MockTrajectory.py
Src/MDANSE/MolecularDynamics/Trajectory.py
Src/MDANSE/MolecularDynamics/TrajectoryUtils.py
Src/MDANSE/MolecularDynamics/UnitCell.py
Src/MDANSE/MolecularDynamics/__init__.py
Src/MDANSE/NeutronInstruments/IdealInstrument.py
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Src/MDANSE/NeutronInstruments/__init__.py
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Tests/__init__.py
Tests/UnitTests/__init__.py
Tests/UnitTests/test_HDF5Trajectory.py
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Tests/UnitTests/test_chemical_entity.py
Tests/UnitTests/test_configurable.py
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Tests/UnitTests/test_molecular_dynamics.py
Tests/UnitTests/test_pdb_reader.py
Tests/UnitTests/test_text_output.py
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Tests/UnitTests/Analysis/__init__.py
Tests/UnitTests/Analysis/test_dynamics.py
Tests/UnitTests/Analysis/test_infrared.py
Tests/UnitTests/Analysis/test_mcstas.py
Tests/UnitTests/Analysis/test_meansquare.py
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Tests/UnitTests/Analysis/test_resolutions.py
Tests/UnitTests/Analysis/test_scattering.py
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Tests/UnitTests/AtomSelector/test_group_selectors.py
Tests/UnitTests/AtomSelector/test_molecule_selectors.py
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Tests/UnitTests/Data/Cu_5steps_ASEformat.traj
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Tests/UnitTests/Data/mock.json
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Tests/UnitTests/Data/sushi.his
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Tests/UnitTests/molecules/test_chemistry.py
Tests/UnitTests/molecules/test_connectivity.py
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