diff --git a/tests/test_proxima.py b/tests/test_proxima.py index 58e391f..1b94039 100644 --- a/tests/test_proxima.py +++ b/tests/test_proxima.py @@ -38,7 +38,7 @@ def simple_model(starting_frame) -> tuple[list[ANIModelContents], TorchANI]: @fixture() def target_calc() -> CP2K: - yield make_calculator('blyp') + yield make_calculator('lda') @fixture() @@ -148,3 +148,4 @@ def test_pretrained_threshold(starting_frame, simple_proxima, target_calc): assert simple_proxima.threshold is None and simple_proxima.alpha is None simple_proxima.get_forces(starting_frame) assert isclose(simple_proxima.threshold, 0., abs_tol=1e-12) and simple_proxima.alpha is None # It sets to zero if all UQs are the same +