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Changed rate coefficient test to use rtol
kineticsSurfaceTest used atol for rate coefficient tests previously. The atol was too strict for double precision floating point. All other rate coefficient tests used rtol.
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test/rmgpy/kinetics/kineticsSurfaceTest.py

Lines changed: 5 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -741,9 +741,11 @@ def test_get_rate_coefficient(self):
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Ea = Ea_ox - (alpha_ox * electrons_ox * constants.F * (V-V0_ox))
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k_oxidation = A_ox * (T / T0_ox) ** n_ox * np.exp(-Ea / (constants.R * T))
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Ea = Ea_red - (alpha_red * electrons_red * constants.F * (V-V0_red))
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k_reduction = A_red * (T / T0_red) ** n_red * np.exp(-Ea / (constants.R * T))
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assert round(abs(k_oxidation-self.surfchargerxn_oxidation.get_rate_coefficient(T,V)), 7) == 0
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assert round(abs(k_reduction-self.surfchargerxn_reduction.get_rate_coefficient(T,V)), 7) == 0
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k_reduction = A_red * (T / T0_red) ** n_red * np.exp(-Ea / (constants.R * T))
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kox = self.surfchargerxn_oxidation.get_rate_coefficient(T,V)
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kred = self.surfchargerxn_reduction.get_rate_coefficient(T,V)
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assert abs(k_oxidation - kox) < 1e-6 * kox
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assert abs(k_reduction - kred) < 1e-6 * kred
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def test_change_v0(self):
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