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[BUG] Check that the documentation and code for the analysis jobs are consistent and correct

Open ChiCheng45 opened this issue 1 year ago • 0 comments

Description of the error The documentation for some analysis jobs are not consistent and need to be corrected. Additionally it will be worth checking that the theory behind these jobs are correct. In some cases documentation is missing and need to be added.

Suggested fix We need to updated the code and/or documentation for all jobs.

Jobs to check

Dynamics

  • [ ] #399
  • [x] #411
  • [ ] GeneralAutoCorrelationFunction
  • [x] MeanSquareDisplacement
  • [ ] OrderParameter
  • [x] PositionAutoCorrelationFunction
  • [x] VelocityAutoCorrelationFunction

Structure

  • [ ] AreaPerMolecule
  • [ ] DensityProfile
  • [x] Eccentricity
  • [ ] MolecularTrace
  • [x] #404
  • [x] #381
  • [x] RootMeanSquareFluctuation
  • [ ] SolventAccessibleSurface
  • [ ] Voronoi
  • [x] CoordinationNumber
  • [x] PairDistributionFunction
  • [x] StaticStructureFactor
  • [ ] XRayStaticStructureFactor

Scattering

  • [x] CurrentCorrleationFunction
  • [x] DynamicCoherentStructureFactor
  • [x] DynamicIncoherentStructureFactor
  • [x] ElasticIncoherentStructureFactor
  • [x] GuassianDynamicIncoherentStructureFactor
  • [x] NeutronDynamicStructureFactor
  • [x] StructureFactorFormScatteringFunction

Thermodynamics

  • [ ] Density
  • [ ] Temperature

Infrared

  • [x] Infrared
  • [x] DipoleAutoCorrelationFunction

Virutal Instruments

  • [ ] McStasVirtualInstruments

Other things

  • [x] #369

ChiCheng45 avatar Apr 03 '24 14:04 ChiCheng45