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don't check collision limit for reactions without kinetics
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mjohnson541 committed Jun 4, 2023
1 parent 101afaf commit 1c20511
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion testing/databaseTest.py
Original file line number Diff line number Diff line change
Expand Up @@ -51,6 +51,7 @@
from rmgpy.molecule.atomtype import ATOMTYPES
from rmgpy.molecule.pathfinder import find_shortest_path
from rmgpy.quantity import ScalarQuantity
from rmgpy.kinetics.model import KineticsModel


class TestDatabase(object): # cannot inherit from unittest.TestCase if we want to use nose test generators
Expand Down Expand Up @@ -926,9 +927,10 @@ def kinetics_check_library_rates_are_reasonable(self, library):
tst_limit = (kB * T) / h
collision_limit = Na * np.pi * h_rad_diam ** 2 * np.sqrt(8 * kB * T / (np.pi * h_rad_mass / 2))
for entry in library.entries.values():
if entry.item.is_surface_reaction():
if entry.item.is_surface_reaction() or isinstance(entry.data, KineticsModel):
# Don't check surface reactions
continue

k = entry.data.get_rate_coefficient(T, P)
rxn = entry.item
if k < 0:
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