From 4d7b9a723c99c07cf1b51129e8bf34bc7a6dee52 Mon Sep 17 00:00:00 2001 From: Roy Haolin Du Date: Mon, 20 Jul 2026 11:42:45 +0100 Subject: [PATCH 1/2] Fix equilibration index unit conversion --- a3fe/run/lambda_window.py | 1 + 1 file changed, 1 insertion(+) diff --git a/a3fe/run/lambda_window.py b/a3fe/run/lambda_window.py index 4e1c765..931117f 100644 --- a/a3fe/run/lambda_window.py +++ b/a3fe/run/lambda_window.py @@ -354,6 +354,7 @@ def _write_equilibrated_simfiles(self) -> None: equil_index = ( int( self._equil_time + * 1_000_000 / ( self.sims[0].engine_config.timestep * self.sims[0].engine_config.energy_frequency From d700c1b8a9f11f7ecde766dc108cddfddfb35c16 Mon Sep 17 00:00:00 2001 From: Roy Haolin Du Date: Mon, 20 Jul 2026 17:38:53 +0100 Subject: [PATCH 2/2] Update calc_set regression baseline --- a3fe/tests/test_calc_set.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/a3fe/tests/test_calc_set.py b/a3fe/tests/test_calc_set.py index 8a78abd..e07d9c9 100644 --- a/a3fe/tests/test_calc_set.py +++ b/a3fe/tests/test_calc_set.py @@ -43,7 +43,7 @@ def test_calc_set_analysis(calc_set): ) # Regression test for the results - assert results_exp.loc["t4l", "calc_dg"] == pytest.approx(5.2622, abs=1e-2) - assert results_exp.loc["t4l", "calc_er"] == pytest.approx(0.1138, abs=1e-2) + assert results_exp.loc["t4l", "calc_dg"] == pytest.approx(5.2850, abs=1e-2) + assert results_exp.loc["t4l", "calc_er"] == pytest.approx(0.0808, abs=1e-2) assert results_exp.loc["mdm2_short", "calc_dg"] == pytest.approx(7.9391, abs=1e-2) assert results_exp.loc["mdm2_short", "calc_er"] == pytest.approx(0.1679, abs=1e-2)