From 98f8eaede0165e6e7cb7891f863eb98c86b32c61 Mon Sep 17 00:00:00 2001 From: Anup Kumar Date: Thu, 23 May 2024 00:26:30 -0700 Subject: [PATCH] added more to the neb wrapper tests. --- tests/test_neb_wrapper.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/tests/test_neb_wrapper.py b/tests/test_neb_wrapper.py index 7d5bed5..77e3794 100644 --- a/tests/test_neb_wrapper.py +++ b/tests/test_neb_wrapper.py @@ -88,7 +88,8 @@ def test_run_neb_method(tmp_path, setup_test_environment): assert os.path.exists( logdir / f"neb_band_{method}_{optimizer.__name__}_{precon}.txt" - ), 'Error in the optimization output file for NEB' - # assert os.path.exists( - # logdir / f"optimized_path_{method}_{optimizer.__name__}_{precon}.xyz"), - # 'bb' + ), 'Could not find the optimization output file for NEB' + + assert os.path.exists( + f'{logdir}/optimized_path_{method}_{optimizer.__name__}_{precon}.xyz', + ), "Could not find the xyz file for converged NEB calculation."