Testing a dipole model

[hanao2]

Hello,

I have trained a dipole model using atomic dipoles (atomic_dipole.npy) and I would like to test it on a set of structures. Here is the command I use: "dp test -a -m dw.pb -s ./data/ -n 1 -d atom_level.out"; however, I get an error given below. Could you help me to solve it? Thanks!

Traceback (most recent call last):
File "/work/DP_installation/tf/bin/dp", line 8, in
sys.exit(main())
File "/work/DP_installation/tf/lib/python3.9/site-packages/deepmd/entrypoints/main.py", line 627, in main
test(**dict_args)
File "/work/DP_installation/tf/lib/python3.9/site-packages/deepmd/entrypoints/test.py", line 138, in test
err = test_dipole(dp, data, numb_test, detail_file, atomic)
File "/work/DP_installation/tf/lib/python3.9/site-packages/deepmd/entrypoints/test.py", line 939, in test_dipole
np.reshape(test_data["dipole"][:numb_test], [-1, 3]),
KeyError: 'dipole'

[hanao2]

So I went through the code and noticed that the detailed_file part is written only for global dipole cases; I wrote several lines of code to add the atomic dipole case as well.

[wanghan-iapcm]

Could you please PR your code? Thank you very much

[hanao2]

Here you go! See https://github.com/deepmodeling/deepmd-kit/pull/2747/commits