From ab87967ca0301dbd3dd686b51e204fe4debe415c Mon Sep 17 00:00:00 2001 From: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com> Date: Fri, 28 Feb 2025 16:56:50 +0000 Subject: [PATCH] Update tests for NEB --- tests/test_neb.py | 20 ++++++++++---------- tests/test_neb_cli.py | 8 ++++---- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/tests/test_neb.py b/tests/test_neb.py index 3d739780..acd862be 100644 --- a/tests/test_neb.py +++ b/tests/test_neb.py @@ -56,8 +56,8 @@ def test_neb(tmp_path, LFPO_start_b, LFPO_end_b): assert len(neb.images) == 7 assert all(key in neb.results for key in ("barrier", "delta_E", "max_force")) - assert neb.results["barrier"] == pytest.approx(7817.150960456944) - assert neb.results["delta_E"] == pytest.approx(78.34034136421758) + assert neb.results["barrier"] == pytest.approx(8117.328587956959) + assert neb.results["delta_E"] == pytest.approx(-3.0149328722473e-07) assert neb.results["max_force"] == pytest.approx(148695.846153840771) @@ -88,8 +88,8 @@ def test_neb_pymatgen(tmp_path, LFPO_start_b, LFPO_end_b): assert len(neb.images) == 7 assert all(key in neb.results for key in ("barrier", "delta_E", "max_force")) - assert neb.results["barrier"] == pytest.approx(0.7536690819713392) - assert neb.results["delta_E"] == pytest.approx(5.363118589229998e-07) + assert neb.results["barrier"] == pytest.approx(0.5852889569624722) + assert neb.results["delta_E"] == pytest.approx(-3.0149328722473e-07) assert neb.results["max_force"] == pytest.approx(2.533305796378263) @@ -114,8 +114,8 @@ def test_set_calc(tmp_path, LFPO_start_b, LFPO_end_b): # Same as results from test_neb assert len(neb.images) == 7 assert all(key in neb.results for key in ("barrier", "delta_E", "max_force")) - assert neb.results["barrier"] == pytest.approx(7817.150960456944) - assert neb.results["delta_E"] == pytest.approx(78.34034136421758) + assert neb.results["barrier"] == pytest.approx(8117.328587986063) + assert neb.results["delta_E"] == pytest.approx(-3.0149328722473e-07) assert neb.results["max_force"] == pytest.approx(148695.846153840771) @@ -138,8 +138,8 @@ def test_neb_functions(tmp_path, LFPO_start_b, LFPO_end_b): assert len(neb.images) == 7 assert all(key in neb.results for key in ("barrier", "delta_E", "max_force")) - assert neb.results["barrier"] == pytest.approx(7817.150960456944) - assert neb.results["delta_E"] == pytest.approx(78.34034136421758) + assert neb.results["barrier"] == pytest.approx(8117.328587986063) + assert neb.results["delta_E"] == pytest.approx(-3.0149328722473e-07) assert neb.results["max_force"] == pytest.approx(148695.846153840771) @@ -159,6 +159,6 @@ def test_neb_plot(tmp_path): assert len(neb.images) == 7 assert all(key in neb.results for key in ("barrier", "delta_E", "max_force")) - assert neb.results["barrier"] == pytest.approx(0.67567742247752) - assert neb.results["delta_E"] == pytest.approx(5.002693796996027e-07) + assert neb.results["barrier"] == pytest.approx(0.4790452267999399) + assert neb.results["delta_E"] == pytest.approx(-2.814124400174478e-07) assert neb.results["max_force"] == pytest.approx(1.5425684122118983) diff --git a/tests/test_neb_cli.py b/tests/test_neb_cli.py index fdf1ca72..21bc7632 100644 --- a/tests/test_neb_cli.py +++ b/tests/test_neb_cli.py @@ -76,7 +76,7 @@ def test_neb(): assert lines[0] == "#Barrier [eV] | delta E [eV] | Max force [eV/Å] \n" results = [float(result) for result in lines[1].split()] assert results == pytest.approx( - [0.8984807983308647, 5.634287845168728e-07, 4.802233744475505] + [0.8497755543465928, -3.0149328722473e-07, 4.802233744475505] ) assert "command" in neb_summary assert "janus neb" in neb_summary["command"] @@ -144,7 +144,7 @@ def test_minimize(tmp_path): assert lines[0] == "#Barrier [eV] | delta E [eV] | Max force [eV/Å] \n" results = [float(result) for result in lines[1].split()] assert results == pytest.approx( - [0.8296793283384434, 5.145591330801835e-07, 2.174366063099385] + [0.8551249637134779, -1.4654790447821142e-07, 2.174366063099385] ) assert_log_contains( @@ -315,7 +315,7 @@ def test_interpolator(tmp_path): lines = results_file.readlines() results = [float(result) for result in lines[1].split()] assert results == pytest.approx( - [336131.8396612201, -3.792642177184348, 59797105.48085273] + [336164.9211653024, -3.0149328722473e-07, 59797105.48085273] ) @@ -354,7 +354,7 @@ def test_optimzer(tmp_path): lines = results_file.readlines() results = [float(result) for result in lines[1].split()] assert results == pytest.approx( - [1.59760263850103, 3.3379069463990163e-07, 6.3809101701189075] + [1.705643002186438, -3.0149328722473e-07, 6.3809101701189075] )