From 10fa4462ae557b211e7f381507aecdec9cecca08 Mon Sep 17 00:00:00 2001 From: Richard West Date: Thu, 6 Jun 2024 10:03:55 -0400 Subject: [PATCH] Raising NotImplementedError for some #TODO items, fixing units. As discussed in https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2321#issuecomment-2152620846 But maybe we just merge https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2597 and rebase this onto that. --- rmgpy/kinetics/surface.pyx | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/rmgpy/kinetics/surface.pyx b/rmgpy/kinetics/surface.pyx index d78636123d..fb1a645719 100644 --- a/rmgpy/kinetics/surface.pyx +++ b/rmgpy/kinetics/surface.pyx @@ -609,9 +609,11 @@ cdef class SurfaceArrhenius(Arrhenius): import cantera as ct A = self._A.value_si + raise NotImplementedError("The units need fixing from mol to kmol?") + # SEE https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2597/ b = self._n.value_si Ea = self._Ea.value_si * 1000 # convert from J/mol to J/kmol - + raise NotImplementedError("Should return InterfaceArrheniusRate(A, b, E)? (and fix docstrings)") return ct.Arrhenius(A, b, Ea)