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Implement sensitivity for SurfaceReactor #2935

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Merged
sevyharris merged 6 commits into from
May 8, 2026
+651 −7
Merged

Implement sensitivity for SurfaceReactor #2935

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6694323
Don't compute RTP if constant volume reactor
sevyharris May 1, 2026
a032eb3
correct surface solver docstring to reflect surface, not simple solver
sevyharris May 1, 2026
b1c38af
Add Jacobian function for SurfaceReactor
sevyharris May 1, 2026
7c0c307
Cache inv omega for faster jacobian execution
sevyharris May 1, 2026
759d155
add SurfaceReactor jacobian test with finite differences
sevyharris May 1, 2026
9ec98be
specify units for V, A, and total sites in SurfaceReactor comments
sevyharris May 4, 2026
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3 changes: 2 additions & 1 deletion rmgpy/solver/base.pyx
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Original file line number Diff line number Diff line change
Expand Up @@ -714,7 +714,8 @@ cdef class ReactionSystem(DASx):
if sensitivity:
time_array = []
norm_sens_array = [[] for spec in self.sensitive_species]
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RTP = constants.R * self.T.value_si / self.P.value_si
if not self.constant_volume:
RTP = constants.R * self.T.value_si / self.P.value_si
# identify sensitive species indices
sens_species_indices = np.array([species_index[spec] for spec in self.sensitive_species],
int) # index within core_species list of the sensitive species
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