diff --git a/tests/test_run_train.py b/tests/test_run_train.py index 6c41ce0f..fe6c8c46 100644 --- a/tests/test_run_train.py +++ b/tests/test_run_train.py @@ -319,7 +319,7 @@ def test_run_train_multihead(tmp_path, fitting_configs): mace_params["loss"] = "weighted" mace_params["hidden_irreps"] = "128x0e" mace_params["r_max"] = 6.0 - mace_params["default_dtype"] = "float32" + mace_params["default_dtype"] = "float64" mace_params["num_radial_basis"] = 10 mace_params["interaction_first"] = "RealAgnosticResidualInteractionBlock" mace_params["config"] = tmp_path / "config.yaml" @@ -349,7 +349,7 @@ def test_run_train_multihead(tmp_path, fitting_configs): assert p.returncode == 0 calc = MACECalculator( - tmp_path / "MACE.model", device="cpu", default_dtype="float32" + tmp_path / "MACE.model", device="cpu", default_dtype="float64" ) Es = [] @@ -358,30 +358,30 @@ def test_run_train_multihead(tmp_path, fitting_configs): Es.append(at.get_potential_energy()) print("Es", Es) - # from a run on 22/08/2024 on commit + # from a run on 02/09/2024 on develop branch ref_Es = [ 0.0, 0.0, - 0.1492728888988495, - 0.12760481238365173, - 0.18094804883003235, - 0.2017526775598526, - 0.09473809599876404, - 0.20055484771728516, - 0.1673969328403473, - 0.1053609699010849, - 0.29178786277770996, - 0.06670654565095901, - 0.09736010432243347, - 0.23458734154701233, - 0.09877493232488632, - -0.022957436740398407, - 0.2738725543022156, - 0.13694337010383606, - 0.12737643718719482, - -0.07650933414697647, - -0.012938144616782665, - 0.061228662729263306, + 0.10637113905361611, + -0.012499594026624754, + 0.08983077108171753, + 0.21071322543112597, + -0.028921849222784398, + -0.02423359575741567, + 0.022923252188079057, + -0.02048334610058991, + 0.4349711162741364, + -0.04455577015569887, + -0.09765806785570091, + 0.16013134616829822, + 0.0758442928017698, + -0.05931856557011721, + 0.33964473532953265, + 0.134338442158641, + 0.18024119757783053, + -0.18914740992058765, + -0.06503477155294624, + 0.03436649147415213, ] assert np.allclose(Es, ref_Es)