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File "/home/analys/.local/lib/python3.8/site-packages/deepmd/fit/dipole.py", line 88, in init
self.dim_rot_mat_1 = descrpt.get_dim_rot_mat_1()
File "/home/analys/.local/lib/python3.8/site-packages/deepmd/descriptor/descriptor.py", line 140, in get_dim_rot_mat_1
raise NotImplementedError
NotImplementedError
Fix#4527.
<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit
- **New Features**
- Added rotation matrix handling methods to descriptor classes.
- Introduced validation for model initialization.
- **Bug Fixes**
- Improved error handling for fitting network configuration.
- **Tests**
- Added new test suite for dipole hybrid descriptor model validation.
- **Refactor**
- Enhanced descriptor class functionality with default rotation matrix
methods.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->
---------
Signed-off-by: Jinzhe Zeng <[email protected]>
Bug summary
File "/home/analys/.local/lib/python3.8/site-packages/deepmd/fit/dipole.py", line 88, in init
self.dim_rot_mat_1 = descrpt.get_dim_rot_mat_1()
File "/home/analys/.local/lib/python3.8/site-packages/deepmd/descriptor/descriptor.py", line 140, in get_dim_rot_mat_1
raise NotImplementedError
NotImplementedError
DeePMD-kit Version
DeePMD-kit v2.2.11
Backend and its version
TensorFlow 2.13.0
How did you download the software?
Offline packages
Input Files, Running Commands, Error Log, etc.
{
"",
"model": {
"type_map": [
"C",
"N",
"O",
"H"
],
},
"learning_rate": {
"type": "exp",
"decay_steps": 1000,
"start_lr": 1e-3,
"stop_lr": 1e-8,
"_comment": "Exponential decay learning rate schedule"
},
"loss": {
"type": "tensor",
"pref": 1.0,
"pref_atomic": 0.0,
"_comment": "Loss for dipole training (using 'tensor')"
},
"training": {
"training_data": {
"systems": [
"./training_data"
],
"batch_size": "auto",
"_comment": "Specify your training set"
},
"validation_data": {
"systems": [
"./validation_data"
],
"batch_size": "auto",
"_comment": "Specify your validation set"
},
"numb_steps": 80000,
"seed": 555,
"disp_file": "lcurve.out",
"disp_freq": 200,
"save_freq": 500,
"_comment": "Overall training parameters"
},
"_comment": "That's all"
}
Steps to Reproduce
Try fitting dipoles with hybrid
Further Information, Files, and Links
No response
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