From 580b76099b0d18533ed3f10dd0257eb806719297 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Thu, 10 Aug 2023 13:19:42 -0700 Subject: [PATCH] fix test_calculate_chgnet() for next chgnet release --- tests/core/test_structure.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py index a3f37ada4e7..038887816da 100644 --- a/tests/core/test_structure.py +++ b/tests/core/test_structure.py @@ -1468,7 +1468,7 @@ def test_calculate_chgnet(self): calculator = struct.calculate(calculator="chgnet") assert isinstance(calculator, Calculator) preds = calculator.results - assert {*preds} == {"stress", "energy", "free_energy", "magmoms", "forces"} + assert {*preds} >= {"stress", "energy", "free_energy", "magmoms", "forces"} assert preds["energy"] == approx(-10.7400808334, abs=1e-5) assert preds["magmoms"] == approx([0.00262399, 0.00262396], abs=1e-5) assert np.linalg.norm(preds["forces"]) == approx(1.998941843e-5, abs=1e-3)