MDANSE 2.0.0__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (298) hide show
  1. mdanse-2.0.0/AUTHORS +20 -0
  2. mdanse-2.0.0/Doc/.DS_Store +0 -0
  3. mdanse-2.0.0/LICENSE +675 -0
  4. mdanse-2.0.0/PKG-INFO +994 -0
  5. mdanse-2.0.0/README.md +275 -0
  6. mdanse-2.0.0/Src/MDANSE/Chemistry/ChemicalSystem.py +581 -0
  7. mdanse-2.0.0/Src/MDANSE/Chemistry/Databases.py +818 -0
  8. mdanse-2.0.0/Src/MDANSE/Chemistry/__init__.py +22 -0
  9. mdanse-2.0.0/Src/MDANSE/Chemistry/atoms.json +17164 -0
  10. mdanse-2.0.0/Src/MDANSE/Chemistry/neutron_scattering_lengths_nist.csv +389 -0
  11. mdanse-2.0.0/Src/MDANSE/Core/Platform.py +214 -0
  12. mdanse-2.0.0/Src/MDANSE/Core/Singleton.py +34 -0
  13. mdanse-2.0.0/Src/MDANSE/Core/SubclassFactory.py +203 -0
  14. mdanse-2.0.0/Src/MDANSE/Core/__init__.py +15 -0
  15. mdanse-2.0.0/Src/MDANSE/Framework/AtomGrouping/grouping.py +380 -0
  16. mdanse-2.0.0/Src/MDANSE/Framework/AtomMapping/__init__.py +24 -0
  17. mdanse-2.0.0/Src/MDANSE/Framework/AtomMapping/atom_mapping.py +289 -0
  18. mdanse-2.0.0/Src/MDANSE/Framework/AtomSelector/__init__.py +15 -0
  19. mdanse-2.0.0/Src/MDANSE/Framework/AtomSelector/atom_selection.py +106 -0
  20. mdanse-2.0.0/Src/MDANSE/Framework/AtomSelector/general_selection.py +112 -0
  21. mdanse-2.0.0/Src/MDANSE/Framework/AtomSelector/group_selection.py +79 -0
  22. mdanse-2.0.0/Src/MDANSE/Framework/AtomSelector/molecule_selection.py +48 -0
  23. mdanse-2.0.0/Src/MDANSE/Framework/AtomSelector/selection_builder.py +451 -0
  24. mdanse-2.0.0/Src/MDANSE/Framework/AtomSelector/selector.py +294 -0
  25. mdanse-2.0.0/Src/MDANSE/Framework/AtomSelector/spatial_selection.py +105 -0
  26. mdanse-2.0.0/Src/MDANSE/Framework/Configurable.py +396 -0
  27. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/AseInputFileConfigurator.py +85 -0
  28. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/AtomMappingConfigurator.py +81 -0
  29. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py +86 -0
  30. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py +188 -0
  31. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/AxisSelectionConfigurator.py +94 -0
  32. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/BooleanConfigurator.py +65 -0
  33. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/CorrelationFramesConfigurator.py +79 -0
  34. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/DerivativeOrderConfigurator.py +76 -0
  35. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/DistHistCutoffConfigurator.py +106 -0
  36. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/FileWithAtomDataConfigurator.py +103 -0
  37. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/FloatConfigurator.py +87 -0
  38. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/FramesConfigurator.py +108 -0
  39. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/GridStepConfigurator.py +122 -0
  40. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +88 -0
  41. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/HDFInputFileConfigurator.py +89 -0
  42. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/HDFTrajectoryConfigurator.py +94 -0
  43. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/IConfigurator.py +340 -0
  44. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/InputFileConfigurator.py +72 -0
  45. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/InstrumentResolutionConfigurator.py +113 -0
  46. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/IntegerConfigurator.py +99 -0
  47. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/InterpolationOrderConfigurator.py +103 -0
  48. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MDAnalysisCoordinateFileConfigurator.py +81 -0
  49. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MDAnalysisTimeStepConfigurator.py +76 -0
  50. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MDAnalysisTopologyFileConfigurator.py +94 -0
  51. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MDMCTrajectoryConfigurator.py +70 -0
  52. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MDTrajTimeStepConfigurator.py +64 -0
  53. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MDTrajTopologyFileConfigurator.py +112 -0
  54. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MDTrajTrajectoryFileConfigurator.py +44 -0
  55. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MockTrajectoryConfigurator.py +74 -0
  56. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MoleculeSelectionConfigurator.py +85 -0
  57. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MultiInputFileConfigurator.py +84 -0
  58. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/MultipleChoicesConfigurator.py +81 -0
  59. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/OptionalFloatConfigurator.py +94 -0
  60. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/OutputFilesConfigurator.py +129 -0
  61. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/OutputStructureConfigurator.py +95 -0
  62. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/OutputTrajectoryConfigurator.py +114 -0
  63. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py +217 -0
  64. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/ProjectionConfigurator.py +96 -0
  65. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/QRangeConfigurator.py +35 -0
  66. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/QVectorsConfigurator.py +137 -0
  67. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/RangeConfigurator.py +136 -0
  68. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/RunningModeConfigurator.py +72 -0
  69. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/SingleChoiceConfigurator.py +63 -0
  70. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/TrajectoryFilterConfigurator.py +133 -0
  71. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/UnitCellConfigurator.py +122 -0
  72. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/VectorConfigurator.py +89 -0
  73. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/WeightsConfigurator.py +140 -0
  74. mdanse-2.0.0/Src/MDANSE/Framework/Configurators/__init__.py +124 -0
  75. mdanse-2.0.0/Src/MDANSE/Framework/Converters/ASE.py +334 -0
  76. mdanse-2.0.0/Src/MDANSE/Framework/Converters/CASTEP.py +164 -0
  77. mdanse-2.0.0/Src/MDANSE/Framework/Converters/CHARMM.py +24 -0
  78. mdanse-2.0.0/Src/MDANSE/Framework/Converters/CP2K.py +227 -0
  79. mdanse-2.0.0/Src/MDANSE/Framework/Converters/Converter.py +82 -0
  80. mdanse-2.0.0/Src/MDANSE/Framework/Converters/DCD.py +158 -0
  81. mdanse-2.0.0/Src/MDANSE/Framework/Converters/DFTB.py +64 -0
  82. mdanse-2.0.0/Src/MDANSE/Framework/Converters/DL_POLY.py +192 -0
  83. mdanse-2.0.0/Src/MDANSE/Framework/Converters/Forcite.py +218 -0
  84. mdanse-2.0.0/Src/MDANSE/Framework/Converters/Gromacs.py +211 -0
  85. mdanse-2.0.0/Src/MDANSE/Framework/Converters/LAMMPS.py +305 -0
  86. mdanse-2.0.0/Src/MDANSE/Framework/Converters/MDAnalysis.py +258 -0
  87. mdanse-2.0.0/Src/MDANSE/Framework/Converters/MDTraj.py +226 -0
  88. mdanse-2.0.0/Src/MDANSE/Framework/Converters/NAMD.py +24 -0
  89. mdanse-2.0.0/Src/MDANSE/Framework/Converters/VASP.py +187 -0
  90. mdanse-2.0.0/Src/MDANSE/Framework/Converters/XPLOR.py +24 -0
  91. mdanse-2.0.0/Src/MDANSE/Framework/Converters/__init__.py +33 -0
  92. mdanse-2.0.0/Src/MDANSE/Framework/Formats/FileInMemory.py +70 -0
  93. mdanse-2.0.0/Src/MDANSE/Framework/Formats/HDFFormat.py +239 -0
  94. mdanse-2.0.0/Src/MDANSE/Framework/Formats/IFormat.py +50 -0
  95. mdanse-2.0.0/Src/MDANSE/Framework/Formats/MDAFormat.py +34 -0
  96. mdanse-2.0.0/Src/MDANSE/Framework/Formats/MDTFormat.py +34 -0
  97. mdanse-2.0.0/Src/MDANSE/Framework/Formats/TextFormat.py +180 -0
  98. mdanse-2.0.0/Src/MDANSE/Framework/Formats/__init__.py +23 -0
  99. mdanse-2.0.0/Src/MDANSE/Framework/InstrumentResolutions/Gaussian.py +39 -0
  100. mdanse-2.0.0/Src/MDANSE/Framework/InstrumentResolutions/IInstrumentResolution.py +58 -0
  101. mdanse-2.0.0/Src/MDANSE/Framework/InstrumentResolutions/Ideal.py +35 -0
  102. mdanse-2.0.0/Src/MDANSE/Framework/InstrumentResolutions/Lorentzian.py +37 -0
  103. mdanse-2.0.0/Src/MDANSE/Framework/InstrumentResolutions/PseudoVoigt.py +49 -0
  104. mdanse-2.0.0/Src/MDANSE/Framework/InstrumentResolutions/Square.py +42 -0
  105. mdanse-2.0.0/Src/MDANSE/Framework/InstrumentResolutions/Triangular.py +40 -0
  106. mdanse-2.0.0/Src/MDANSE/Framework/InstrumentResolutions/__init__.py +24 -0
  107. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py +167 -0
  108. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/AverageStructure.py +178 -0
  109. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/CartesianCorrelationFunction.py +226 -0
  110. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/CartesianPowerSpectrum.py +172 -0
  111. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +218 -0
  112. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/CoordinationNumber.py +227 -0
  113. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py +693 -0
  114. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/Density.py +190 -0
  115. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/DensityOfStates.py +57 -0
  116. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py +167 -0
  117. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/DistanceHistogram.py +256 -0
  118. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py +457 -0
  119. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py +374 -0
  120. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/Eccentricity.py +143 -0
  121. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py +253 -0
  122. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py +412 -0
  123. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/IJob.py +582 -0
  124. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/Infrared.py +257 -0
  125. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/JobStatus.py +118 -0
  126. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py +215 -0
  127. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/MolecularTrace.py +198 -0
  128. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py +498 -0
  129. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py +264 -0
  130. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/PositionCorrelationFunction.py +49 -0
  131. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py +40 -0
  132. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/RadiusOfGyration.py +139 -0
  133. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/ReorientationalTimeCorrelationFunction.py +300 -0
  134. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py +190 -0
  135. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py +197 -0
  136. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/RotationAutocorrelation.py +211 -0
  137. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/ScatteringLengthDensityProfile.py +256 -0
  138. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py +599 -0
  139. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py +333 -0
  140. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/StructureFactorFromScatteringFunction.py +193 -0
  141. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/Temperature.py +203 -0
  142. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +260 -0
  143. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/TrajectoryFilter.py +367 -0
  144. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +740 -0
  145. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py +376 -0
  146. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/VelocityCorrelationFunction.py +83 -0
  147. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/Voronoi.py +268 -0
  148. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py +351 -0
  149. mdanse-2.0.0/Src/MDANSE/Framework/Jobs/__init__.py +95 -0
  150. mdanse-2.0.0/Src/MDANSE/Framework/OutputVariables/IOutputVariable.py +149 -0
  151. mdanse-2.0.0/Src/MDANSE/Framework/OutputVariables/LineOutputVariable.py +22 -0
  152. mdanse-2.0.0/Src/MDANSE/Framework/OutputVariables/SurfaceOutputVariable.py +22 -0
  153. mdanse-2.0.0/Src/MDANSE/Framework/OutputVariables/VolumeOutputVariable.py +22 -0
  154. mdanse-2.0.0/Src/MDANSE/Framework/OutputVariables/__init__.py +20 -0
  155. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/ASE.py +67 -0
  156. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/CASTEP_MD.py +113 -0
  157. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/CP2K_Cell.py +88 -0
  158. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/DCDFile.py +190 -0
  159. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/DLPoly.py +326 -0
  160. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/FortranUnformat.py +98 -0
  161. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/LAMMPS.py +822 -0
  162. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/LAMMPSConfig.py +759 -0
  163. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/Parser.py +73 -0
  164. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/XDatCar.py +156 -0
  165. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/__init__.py +33 -0
  166. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/pdb.py +216 -0
  167. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/trj.py +236 -0
  168. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/xtd.py +162 -0
  169. mdanse-2.0.0/Src/MDANSE/Framework/Parsers/xyz.py +93 -0
  170. mdanse-2.0.0/Src/MDANSE/Framework/Projectors/AxialProjector.py +44 -0
  171. mdanse-2.0.0/Src/MDANSE/Framework/Projectors/IProjector.py +39 -0
  172. mdanse-2.0.0/Src/MDANSE/Framework/Projectors/NullProjector.py +26 -0
  173. mdanse-2.0.0/Src/MDANSE/Framework/Projectors/PlanarProjector.py +44 -0
  174. mdanse-2.0.0/Src/MDANSE/Framework/Projectors/__init__.py +20 -0
  175. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/CircularLatticeQVectors.py +111 -0
  176. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/CircularQVectors.py +146 -0
  177. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/DispersionLatticeQVectors.py +81 -0
  178. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/DispersionQVectors.py +125 -0
  179. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/GridQVectors.py +103 -0
  180. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/IQVectors.py +272 -0
  181. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/LatticeQVectors.py +31 -0
  182. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/LinearLatticeQVectors.py +103 -0
  183. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/LinearQVectors.py +112 -0
  184. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/MillerIndicesQVectors.py +110 -0
  185. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/SphericalLatticeQVectors.py +95 -0
  186. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/SphericalQVectors.py +113 -0
  187. mdanse-2.0.0/Src/MDANSE/Framework/QVectors/__init__.py +35 -0
  188. mdanse-2.0.0/Src/MDANSE/Framework/Status.py +123 -0
  189. mdanse-2.0.0/Src/MDANSE/Framework/Units.py +1236 -0
  190. mdanse-2.0.0/Src/MDANSE/Framework/__init__.py +15 -0
  191. mdanse-2.0.0/Src/MDANSE/Framework/units.json +786 -0
  192. mdanse-2.0.0/Src/MDANSE/IO/AtomInfo.py +81 -0
  193. mdanse-2.0.0/Src/MDANSE/IO/IOUtils.py +386 -0
  194. mdanse-2.0.0/Src/MDANSE/IO/__init__.py +15 -0
  195. mdanse-2.0.0/Src/MDANSE/MLogging/__init__.py +28 -0
  196. mdanse-2.0.0/Src/MDANSE/Mathematics/Arithmetic.py +199 -0
  197. mdanse-2.0.0/Src/MDANSE/Mathematics/Geometry.py +144 -0
  198. mdanse-2.0.0/Src/MDANSE/Mathematics/LinearAlgebra.py +226 -0
  199. mdanse-2.0.0/Src/MDANSE/Mathematics/Signal.py +1170 -0
  200. mdanse-2.0.0/Src/MDANSE/Mathematics/__init__.py +15 -0
  201. mdanse-2.0.0/Src/MDANSE/MolecularDynamics/Analysis.py +112 -0
  202. mdanse-2.0.0/Src/MDANSE/MolecularDynamics/Configuration.py +749 -0
  203. mdanse-2.0.0/Src/MDANSE/MolecularDynamics/Connectivity.py +186 -0
  204. mdanse-2.0.0/Src/MDANSE/MolecularDynamics/MockTrajectory.py +538 -0
  205. mdanse-2.0.0/Src/MDANSE/MolecularDynamics/Trajectory.py +1343 -0
  206. mdanse-2.0.0/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py +61 -0
  207. mdanse-2.0.0/Src/MDANSE/MolecularDynamics/UnitCell.py +154 -0
  208. mdanse-2.0.0/Src/MDANSE/MolecularDynamics/__init__.py +15 -0
  209. mdanse-2.0.0/Src/MDANSE/Scripts/__init__.py +15 -0
  210. mdanse-2.0.0/Src/MDANSE/Scripts/mdanse.py +475 -0
  211. mdanse-2.0.0/Src/MDANSE/Trajectory/FileTrajBase.py +293 -0
  212. mdanse-2.0.0/Src/MDANSE/Trajectory/H5MDTrajectory.py +569 -0
  213. mdanse-2.0.0/Src/MDANSE/Trajectory/MdanseTrajectory.py +586 -0
  214. mdanse-2.0.0/Src/MDANSE/Trajectory/__init__.py +15 -0
  215. mdanse-2.0.0/Src/MDANSE/__init__.py +39 -0
  216. mdanse-2.0.0/Src/MDANSE.egg-info/PKG-INFO +994 -0
  217. mdanse-2.0.0/Src/MDANSE.egg-info/SOURCES.txt +458 -0
  218. mdanse-2.0.0/Src/MDANSE.egg-info/dependency_links.txt +1 -0
  219. mdanse-2.0.0/Src/MDANSE.egg-info/entry_points.txt +2 -0
  220. mdanse-2.0.0/Src/MDANSE.egg-info/requires.txt +19 -0
  221. mdanse-2.0.0/Src/MDANSE.egg-info/top_level.txt +1 -0
  222. mdanse-2.0.0/Tests/UnitTests/Analysis/__init__.py +0 -0
  223. mdanse-2.0.0/Tests/UnitTests/Analysis/test_average_structure.py +31 -0
  224. mdanse-2.0.0/Tests/UnitTests/Analysis/test_dynamics.py +204 -0
  225. mdanse-2.0.0/Tests/UnitTests/Analysis/test_infrared.py +95 -0
  226. mdanse-2.0.0/Tests/UnitTests/Analysis/test_mdmc_h5md.py +66 -0
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mdanse-2.0.0/AUTHORS ADDED
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+ MDANSE project has been created by:
2
+
3
+ * Eric Pellegrini
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+
5
+ MDANSE source code is currently developed by
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+
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+ * Eric Pellegrini
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+ * Maciej Bartkowiak
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+ * Chi Cheng
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+ * Rob Buchanan
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+ * Raunakk Banerjee
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+ * Sanghamitra Mukhopadhyay
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+
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+ MDANSE former contributors:
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+
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+ * Bachir Aoun
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+ * Gael Goret
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+ * Remi Perenon
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+ * Rastislav Turanyi
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+
mdanse-2.0.0/Doc/.DS_Store ADDED
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