Code

ND Hindered Rotor Improvements#1849

Code

Merged

alongd merged 6 commits intomasterReactionMechanismGenerator/RMG-Py:masterfrom Ndhr_improvementsReactionMechanismGenerator/RMG-Py:Ndhr_improvementsCopy head branch name to clipboardDec 16, 2019

+31-10

Commits

Commits on Dec 16, 2019

• Enable Arkane to handle RateUncertainty Objects

  mjohnson541

  committed
  327c219

• add bond values for the semiclassicalND hindered rotor example

  mjohnson541

  committed
  5eec2a9

• remove SmoothBivariateSpline interpolant

  Show description for 35b9e11
  mjohnson541

  committed
  35b9e11

• change integration scheme

  Show description for 227422c
  mjohnson541

  committed
  227422c

• add catch for misuse of internal moment of inertia calculation

  mjohnson541

  committed
  f893074

• adjust the partition function value to the new numerical approach

  mjohnson541

  committed
  0910964