From 1c20511af69e7d450df673134235e33d42b36d24 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 3 Jun 2023 16:44:37 -0700 Subject: [PATCH] don't check collision limit for reactions without kinetics --- testing/databaseTest.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/testing/databaseTest.py b/testing/databaseTest.py index 3fd62d57eae..621520523e7 100644 --- a/testing/databaseTest.py +++ b/testing/databaseTest.py @@ -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 @@ -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: