assert np.fabs(this_sum - censible_sum) <= 0.00004

[avnikonenko]

Hello!
I run test calculations by test_predict.sh and everything was successful, while trying my own complex I got this error -

Traceback (most recent call last):
  File "predict.py", line 65, in <module>
    save_pdbs_with_per_atom_gauss_vals_in_beta(
  File "censible/censible/inference/pdbs/__init__.py", line 109, in save_pdbs_with_per_atom_gauss_vals_in_beta
    verify_summed_gauss(sums_per_pair, censible_output)
  File "censible/censible/inference/pdbs/recep_lig_complex.py", line 139, in verify_summed_gauss
    assert np.fabs(this_sum - censible_sum) <= 0.00004
AssertionError

Files: 2btr_A_H.zip
Versions:

python                    3.9.16          h2782a2a_0_cpython    conda-forge
openbabel                 3.1.1            py39h2d01fe1_9    conda-forge
smina                     2020.12.10           hd5edb52_1    conda-forge

Could you help me, please?

Thank you!