[BUG] dp test reports weighted avg of Virial errors even if the dataset does not contain virial info

[caic99]

Bug summary

I'm comparing the dp test result over ANI dataset. The dataset does not contain virial labels. However, it reports virial metrics on weighted average of errors, while test output for each system does not.

# ---------------output of dp test--------------- 
# testing system : /bohr/lambench-ood-3z0s/v6/LAMBench-TestData-v1/ANI/9
# number of test data : 376 
Energy MAE         : 2.464647e-01 eV
Energy RMSE        : 3.475536e-01 eV
Energy MAE/Natoms  : 2.738497e-02 eV
Energy RMSE/Natoms : 3.861707e-02 eV
Force  MAE         : 1.202944e-01 eV/A
Force  RMSE        : 2.087194e-01 eV/A
# ----------------------------------------------- 
# ----------weighted average of errors----------- 
# number of systems : 50
Energy MAE         : 1.867755e-01 eV
Energy RMSE        : 2.697340e-01 eV
Energy MAE/Natoms  : 1.355690e-02 eV
Energy RMSE/Natoms : 2.290897e-02 eV
Force  MAE         : 8.484314e-02 eV/A
Force  RMSE        : 1.472937e-01 eV/A
Virial MAE         : 3.295064e+00 eV
Virial RMSE        : 5.175478e+00 eV
Virial MAE/Natoms  : 2.031481e-01 eV
Virial RMSE/Natoms : 3.304690e-01 eV
# ----------------------------------------------- 

DeePMD-kit Version

devel

Backend and its version

torch

How did you download the software?

pip

Input Files, Running Commands, Error Log, etc.

ani9.tar.gz

Steps to Reproduce

dp --pt test -m /tmp/lambench/change-bias-dp_dpa2_v2.4.0_1126_800w.pth -s /bohr/lambench-ood-3z0s/v6/LAMBench-TestData-v1/ANI -l dptest_output.txt --head Domains_Drug

Further Information, Files, and Links

No response