diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index 85bf6c9f1f..4d4145b64e 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -784,7 +784,9 @@ def test_property( assert isinstance(property_name, list) assert isinstance(property_dim, list) assert sum(property_dim) == dp.task_dim - assert len(property_name) == len(property_dim), f"The shape of the `property_name` you provide must be consistent with the `property_dim`, but your `property_name` is {property_name} and your `property_dim` is {property_dim}!" + assert ( + len(property_name) == len(property_dim) + ), f"The shape of the `property_name` you provide must be consistent with the `property_dim`, but your `property_name` is {property_name} and your `property_dim` is {property_dim}!" for name, dim in zip(property_name, property_dim): data.add(name, dim, atomic=False, must=True, high_prec=True) if has_atom_property: diff --git a/deepmd/utils/out_stat.py b/deepmd/utils/out_stat.py index caa06921a0..248cfd9a1d 100644 --- a/deepmd/utils/out_stat.py +++ b/deepmd/utils/out_stat.py @@ -129,6 +129,7 @@ def compute_stats_from_atomic( ) return output_bias, output_std + def compute_stats_property( output_redu: np.ndarray, natoms: np.ndarray, diff --git a/source/tests/common/dpmodel/test_output_def.py b/source/tests/common/dpmodel/test_output_def.py index 1e0df1a6ca..daefaa3cb3 100644 --- a/source/tests/common/dpmodel/test_output_def.py +++ b/source/tests/common/dpmodel/test_output_def.py @@ -94,12 +94,20 @@ def test_model_output_def(self) -> None: c_differentiable=False, atomic=True, intensive=True, - sub_var_name=["foo","bar"], + sub_var_name=["foo", "bar"], ), ] # fitting definition fd = FittingOutputDef(defs) - expected_keys = ["energy", "energy2", "energy3", "dos", "foo", "gap", "property"] + expected_keys = [ + "energy", + "energy2", + "energy3", + "dos", + "foo", + "gap", + "property", + ] self.assertEqual( set(expected_keys), set(fd.keys()), diff --git a/source/tests/common/test_out_stat.py b/source/tests/common/test_out_stat.py index 74fb7082dd..a1df97b9bb 100644 --- a/source/tests/common/test_out_stat.py +++ b/source/tests/common/test_out_stat.py @@ -93,8 +93,10 @@ def test_compute_stats_from_redu_with_assigned_bias(self) -> None: def test_compute_stats_property(self) -> None: bias, std = compute_stats_property(self.output_redu, self.natoms) for fake_atom_bias in bias: - np.testing.assert_allclose(fake_atom_bias, np.mean(self.output_redu,axis=0), rtol=1e-7) - np.testing.assert_allclose(std, np.std(self.output_redu,axis=0), rtol=1e-7) + np.testing.assert_allclose( + fake_atom_bias, np.mean(self.output_redu, axis=0), rtol=1e-7 + ) + np.testing.assert_allclose(std, np.std(self.output_redu, axis=0), rtol=1e-7) def test_compute_stats_from_atomic(self) -> None: bias, std = compute_stats_from_atomic(self.output, self.atype)