perturbopy.test_utils.run_test.run_utils.setup_default_tol

perturbopy.test_utils.run_test.run_utils.setup_default_tol(igns_n_tols, test_case)

Setup the default tolerances for each file to compare if the tolerances are not specified in the pert_input.yml file.

This function ensures that every output file to compare has the following dictionary structure:

output_file.yml:
    abs tol:
        default:
            1e-8

    # relative error
    rel tol:
        default:
            0.01

The elements are considerent different if the following equation does not apply:

>>> absolute(a - b) <= (abs_tol + rel_tol * absolute(b))

Parameters:

• igns_n_tols (list) – list of dictionaries, which contain containing the tolerances needed to performance comparison of ref_outs and new_outs

• test_case (str) – define what type of the test we run - for perturbo testing or for the qe2pert testing.

Returns:

igns_n_tols_updated – updated list containing the dictionary with tolerances

Return type:

list