From cd2b77aa39155e6410fd28e0d8418a8f6d8c19ff Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 6 Jun 2023 15:26:59 -0400 Subject: [PATCH] Increase tolerance in test_get_enthalpy_quantum_fourier When testing HinderedRotor.get_enthalpy() method using a Fourier series potential in the quantum limit it calls get_enthalpy which in the quantum limit calls solve_schrodinger_equation which calls scipy.linalg.eig_banded(H, lower=True, eigvals_only=True, overwrite_a_band=True) There's a lengthy discussion in https://github.com/ReactionMechanismGenerator/RMG-Py/issues/1682 trying to track down the possibility of a bug. In the end they increased the tolerance on a test. Since nothing has changed recently, except some C libraries etc. on conda-forge, I propose taking the same approach, and relaxing the tolerance --- rmgpy/statmech/torsionTest.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/statmech/torsionTest.py b/rmgpy/statmech/torsionTest.py index 31d180c6fc..b0a2a822cf 100644 --- a/rmgpy/statmech/torsionTest.py +++ b/rmgpy/statmech/torsionTest.py @@ -289,7 +289,7 @@ def test_get_enthalpy_quantum_fourier(self): h_exp_list = np.array([0.548251, 0.728974, 0.762396, 0.718702, 0.681764]) * constants.R * t_list for temperature, h_exp in zip(t_list, h_exp_list): h_act = self.mode.get_enthalpy(temperature) - self.assertAlmostEqual(h_exp, h_act, delta=1e-3 * h_exp) + self.assertAlmostEqual(h_exp, h_act, delta=2e-3 * h_exp) def test_get_entropy_free(self): t_list = np.array([300, 500, 1000, 1500, 2000])