From b27d63dab5b062e69955748b47801a08886c02d8 Mon Sep 17 00:00:00 2001 From: Stef Smeets Date: Tue, 6 Feb 2024 15:25:54 +0100 Subject: [PATCH 1/3] Update test to fix rdf fail --- tests/integration/conftest.py | 6 +++++- tests/integration/plot_test.py | 2 -- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/tests/integration/conftest.py b/tests/integration/conftest.py index 87053f84..df95da35 100644 --- a/tests/integration/conftest.py +++ b/tests/integration/conftest.py @@ -76,9 +76,13 @@ def vasp_rdf_data(vasp_traj, structure, vasp_transitions): trajectory=trajectory, floating_specie='Li') + transitions = Transitions.from_trajectory(trajectory=trajectory, + structure=structure, + floating_specie='Li') + rdfs = radial_distribution( sites=sites, - transitions=vasp_transitions, + transitions=transitions, max_dist=5, ) diff --git a/tests/integration/plot_test.py b/tests/integration/plot_test.py index 773850ea..6fd07ab7 100644 --- a/tests/integration/plot_test.py +++ b/tests/integration/plot_test.py @@ -1,6 +1,5 @@ from __future__ import annotations -import pytest from helpers import image_comparison2 from gemdat.io import load_known_material @@ -61,7 +60,6 @@ def test_jumps_3d_animation(vasp_jumps): plots.jumps_3d_animation(jumps=vasp_jumps, t_start=1000, t_stop=1001) -@pytest.mark.xfail(reason='Needs to be checked') @image_comparison2(baseline_images=['rdf1', 'rdf2', 'rdf3']) def test_rdf23(vasp_rdf_data): assert len(vasp_rdf_data) == 3 From 11fa4f17da7ef33ae5bf91bd6c6129fe81e52dc3 Mon Sep 17 00:00:00 2001 From: Stef Smeets Date: Tue, 6 Feb 2024 15:37:09 +0100 Subject: [PATCH 2/3] Speed up msd test --- tests/integration/trajectory_test.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/tests/integration/trajectory_test.py b/tests/integration/trajectory_test.py index c35b6395..dc8998ed 100644 --- a/tests/integration/trajectory_test.py +++ b/tests/integration/trajectory_test.py @@ -119,9 +119,9 @@ def test_vibration_metrics(vasp_traj): @pytest.vaspxml_available # type: ignore def test_msd(vasp_traj): - msd = vasp_traj.mean_squared_displacement() + msd = vasp_traj[-100:].mean_squared_displacement() - assert msd.shape == (104, 3750) - assert np.isclose(msd[10, -1], 0.03396214706964429) - assert np.isclose(msd[52, -1], 0.30140820020960746) - assert np.isclose(msd[85, -1], 11.927261505164097) + assert msd.shape == (104, 100) + assert np.isclose(msd[10, -1], 0.0711843146266915) + assert np.isclose(msd[52, -1], 0.597740065985704) + assert np.isclose(msd[85, -1], 1.1881148711032665) From 2d54e37318f1d6b24bd92b571a585f4b0566163c Mon Sep 17 00:00:00 2001 From: Stef Smeets Date: Tue, 6 Feb 2024 15:46:34 +0100 Subject: [PATCH 3/3] Speed up some tests (total: 50% faster) --- .../baseline_images/plot_test/msd.png | Bin 25490 -> 28655 bytes .../baseline_images/plot_test/shape.png | Bin 46730 -> 47345 bytes tests/integration/conftest.py | 6 +++--- tests/integration/plot_test.py | 2 +- 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