From 0a0721da9f18c814158172911347360271557f61 Mon Sep 17 00:00:00 2001 From: Anup Kumar Date: Wed, 17 Jul 2024 01:51:07 -0700 Subject: [PATCH] Edited test to have more assertions. neb ts with hess. --- tests/neb_ts_with_hessian/test_using_mace.py | 29 +++++++++++++------- 1 file changed, 19 insertions(+), 10 deletions(-) diff --git a/tests/neb_ts_with_hessian/test_using_mace.py b/tests/neb_ts_with_hessian/test_using_mace.py index a61e532..70ea102 100644 --- a/tests/neb_ts_with_hessian/test_using_mace.py +++ b/tests/neb_ts_with_hessian/test_using_mace.py @@ -30,6 +30,9 @@ def setup_test_environment(tmp_path): def test_neb_ts_hess_irc_mace(setup_test_environment): reactant, product = setup_test_environment calc_kwargs = {} + run_neb_kwargs = { + 'max_steps': 2, + } # Setup logging logging.basicConfig(level=logging.INFO) @@ -38,7 +41,13 @@ def test_neb_ts_hess_irc_mace(setup_test_environment): settings = get_settings() settings.CHECK_CONVERGENCE = False - jobs = neb_ts_hess_irc_mace(reactant, product, calc_kwargs, logger) + jobs = neb_ts_hess_irc_mace( + reactant, + product, + run_neb_kwargs, + calc_kwargs, + logger, + ) # Assertions assert len(jobs) == 4 @@ -47,26 +56,26 @@ def test_neb_ts_hess_irc_mace(setup_test_environment): print(jobs[0]['relax_reactant']['results']['forces'][0, 1]) print(jobs[0]['relax_product']['results']['energy']) print(jobs[0]['relax_product']['results']['forces'][0, 1]) - print(jobs[0]['neb_results']['highest_e_atoms'].get_potential_energy()) + # print(jobs[0]['neb_results']['highest_e_atoms'].get_potential_energy()) print(jobs[1]['trajectory_results'][-1]['energy']) print(jobs[2]['trajectory_results'][-1]['energy']) print(jobs[3]['trajectory_results'][-1]['energy']) # Assertions - assert jobs[0]['relax_reactant']['results']['energy'] == pytest.approx(-68.26889038085938, 1e-6) - assert jobs[0]['relax_reactant']['results']['forces'][0, 1] == pytest.approx(0.0006616527098231, 1e-2) + assert jobs[0]['relax_reactant']['results']['energy'] == pytest.approx(-7400.1083984375, 1e-6) + assert jobs[0]['relax_reactant']['results']['forces'][0, 1] == pytest.approx(0.00045277923, 1e-6) - assert jobs[0]['relax_product']['results']['energy'] == pytest.approx(-63.780540466308594, 1e-6) - assert jobs[0]['relax_product']['results']['forces'][0, 1] == pytest.approx(-0.0018400131957605481, 1e-2) + assert jobs[0]['relax_product']['results']['energy'] == pytest.approx(-7395.8291015625, 1e-6) + assert jobs[0]['relax_product']['results']['forces'][0, 1] == pytest.approx(-0.0027254373, 1e-6) # neb output - assert jobs[0]['neb_results']['highest_e_atoms'].get_potential_energy() == pytest.approx(-61.5327682495, 1e-6) + assert jobs[0]['neb_results']['highest_e_atoms'].positions[0, 1] == pytest.approx(1.353789792701, 1e-6) # transition state optimization output - assert jobs[1]['trajectory_results'][-1]['energy'] == pytest.approx(-63.742549896240234, 1e-6) + assert jobs[1]['trajectory_results'][-1]['energy'] == pytest.approx(-7395.622784804016, 1e-6) # IRC forward output - assert jobs[2]['trajectory_results'][-1]['energy'] == pytest.approx(-67.372802734375, 1e-6) + assert jobs[2]['trajectory_results'][-1]['energy'] == pytest.approx(-7395.80938084513, 1e-6) # IRC reverse output - assert jobs[3]['trajectory_results'][-1]['energy'] == pytest.approx(-67.37286376953125, 1e-6) + assert jobs[3]['trajectory_results'][-1]['energy'] == pytest.approx(-7395.787710101755, 1e-6)