diff --git a/tests/test_run_train.py b/tests/test_run_train.py index 7dca8919..7109744d 100644 --- a/tests/test_run_train.py +++ b/tests/test_run_train.py @@ -107,30 +107,30 @@ def test_run_train(tmp_path, fitting_configs): Es.append(at.get_potential_energy()) print("Es", Es) - # from a run on 28/03/2023 on main 88d49f9ed6925dec07d1777043a36e1fe4872ff3 + # from a run on 04/06/2024 on stress_bugfix 967f0bfb6490086599da247874b24595d149caa7 ref_Es = [ 0.0, 0.0, - -0.03911274694160493, - -0.0913651377675312, - -0.14973695873658766, - -0.0664839502025434, - -0.09968814898703926, - 0.1248460531971883, - -0.0647495831154953, - -0.14589298347245963, - 0.12918668431788108, - -0.13996496272772996, - -0.053211348522482806, - 0.07845141245421094, - -0.08901520083723416, - -0.15467129065263446, - 0.007727727865546765, - -0.04502061132025605, - -0.035848783030374, - -0.24410687104937906, - -0.0839034724949955, - -0.14756571357354326, + -0.039181344585828524, + -0.0915223395136733, + -0.14953484236456582, + -0.06662480820063998, + -0.09983737353050133, + 0.12477442296789745, + -0.06486086271762856, + -0.1460607988519944, + 0.12886334908465508, + -0.14000990081920373, + -0.05319886578958313, + 0.07780520158391, + -0.08895480281886901, + -0.15474719614734422, + 0.007756765146527644, + -0.044879267197498685, + -0.036065736712447574, + -0.24413743841886623, + -0.0838104612106429, + -0.14751978636626545 ] assert np.allclose(Es, ref_Es) @@ -178,30 +178,30 @@ def test_run_train_missing_data(tmp_path, fitting_configs): Es.append(at.get_potential_energy()) print("Es", Es) - # from a run on 28/03/2023 on main 88d49f9ed6925dec07d1777043a36e1fe4872ff3 + # from a run on 04/06/2024 on stress_bugfix 967f0bfb6490086599da247874b24595d149caa7 ref_Es = [ 0.0, 0.0, - -0.05449966431966507, - -0.11237663925685797, - 0.03914539466246801, - -0.07500800414261456, - -0.13471106701173396, - 0.02937255038020199, - -0.0652196693921633, - -0.14946129637190012, - 0.19412338220281133, - -0.13546947741234333, - -0.05235148626886153, - -0.04957190959243316, - -0.07081384032242896, - -0.24575839901841345, - -0.0020512332640394916, - -0.038630330106902526, - -0.13621347044601181, - -0.2338465954158298, - -0.11777474787291177, - -0.14895508008918812, + -0.05464025113696155, + -0.11272131295940478, + 0.039200919331076826, + -0.07517990972827505, + -0.13504202474582666, + 0.0292022872055344, + -0.06541099574579018, + -0.1497824717832886, + 0.19397709360828813, + -0.13587609467143014, + -0.05242956276828463, + -0.0504862057364953, + -0.07095795959430119, + -0.2463753796753703, + -0.002031543147676121, + -0.03864918790300681, + -0.13680153117705554, + -0.23418951968636786, + -0.11790833839379238, + -0.14930562311066484 ] assert np.allclose(Es, ref_Es)