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added more to the neb wrapper tests.
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kumaranu committed May 23, 2024
1 parent ad8c61e commit 98f8eae
Showing 1 changed file with 5 additions and 4 deletions.
9 changes: 5 additions & 4 deletions tests/test_neb_wrapper.py
Original file line number Diff line number Diff line change
Expand Up @@ -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."

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