From ab0ae263860313ecc77465fd2b116b9d1dac4301 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Fri, 15 Sep 2023 19:17:36 +0100 Subject: [PATCH] added regression values for est and uncertainty --- openfe/tests/protocols/test_openmm_equil_rfe_protocols.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py b/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py index 78d00a47f..3445d7b2f 100644 --- a/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py +++ b/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py @@ -1263,6 +1263,7 @@ def test_get_estimate(self, protocolresult): est = protocolresult.get_estimate() assert est + assert est.m == pytest.approx(-15.768768285032115) assert isinstance(est, unit.Quantity) assert est.is_compatible_with(unit.kilojoule_per_mole) @@ -1270,6 +1271,7 @@ def test_get_uncertainty(self, protocolresult): est = protocolresult.get_uncertainty() assert est + assert est.m == pytest.approx(0.03662634237353985) assert isinstance(est, unit.Quantity) assert est.is_compatible_with(unit.kilojoule_per_mole)