I trained a dipole model with pytorch backend. But when I tried to convert it into TensorFlow backed (for further training of the DPLR model), I got an error shown below, which probably comes from the out_bias in the dipole model.
Traceback (most recent call last):
File "/home/jxzhu/apps/micromamba/2.0.2-2/envs/deepmd-v3.0.0/bin/dp", line 10, in <module>
sys.exit(main())
^^^^^^
File "/home/jxzhu/apps/micromamba/2.0.2-2/envs/deepmd-v3.0.0/lib/python3.12/site-packages/deepmd/main.py", line 927, in main
deepmd_main(args)
File "/home/jxzhu/apps/micromamba/2.0.2-2/envs/deepmd-v3.0.0/lib/python3.12/site-packages/deepmd/entrypoints/main.py", line 86, in main
convert_backend(**dict_args)
File "/home/jxzhu/apps/micromamba/2.0.2-2/envs/deepmd-v3.0.0/lib/python3.12/site-packages/deepmd/entrypoints/convert_backend.py", line 27, in convert_backend
out_hook(OUTPUT, data)
File "/home/jxzhu/apps/micromamba/2.0.2-2/envs/deepmd-v3.0.0/lib/python3.12/site-packages/deepmd/tf/utils/serialization.py", line 77, in deserialize_to_file
model = Model.deserialize(data["model"])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jxzhu/apps/micromamba/2.0.2-2/envs/deepmd-v3.0.0/lib/python3.12/site-packages/deepmd/tf/model/model.py", line 566, in deserialize
return Model.get_class_by_type(data.get("type", "standard")).deserialize(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jxzhu/apps/micromamba/2.0.2-2/envs/deepmd-v3.0.0/lib/python3.12/site-packages/deepmd/tf/model/model.py", line 834, in deserialize
]["bias_atom_e"] + data["@variables"]["out_bias"].reshape(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: cannot reshape array of size 6 into shape (2,100)
Bug summary
I trained a dipole model with pytorch backend. But when I tried to convert it into TensorFlow backed (for further training of the DPLR model), I got an error shown below, which probably comes from the
out_bias
in the dipole model.DeePMD-kit Version
DeePMD-kit v3.0.0
Backend and its version
v2.4.1.post302-gUnknown
How did you download the software?
conda
Input Files, Running Commands, Error Log, etc.
Input files:
deepmd-kit/examples/water_tensor/dipole/dipole_input_torch.json
Running commands:
Error Log:
Steps to Reproduce
Further Information, Files, and Links
No response