refactor: remove global data_requirements

[njzjz]

Fix #3522. Fix #3540.

Summary by CodeRabbit

• New Features

  • Introduced a new property input_requirement across various models to streamline data requirements handling.
  • Added a new property label_requirement for loss classes to specify data label requirements.

• Bug Fixes

  • Refactored and removed outdated data requirement handling methods to improve data processing efficiency.

• Tests

  • Added new test cases to validate the input_requirement and label_requirement properties.
  • Updated existing tests to align with the new data requirements handling approach.

[coderabbitai]

Walkthrough

Walkthrough

The recent changes refactor the handling of data requirements in the deepmd library to eliminate the use of global variables. This involves removing the data_requirement global variable, introducing DataRequirementItem, and adding properties like input_requirement and label_requirement to manage data requirements within classes. This refactor aims to enhance modularity and maintainability by encapsulating data requirements within relevant classes.

Changes

Files/Modules	Change Summary
source/tests/pt/model/test_model.py	Removed data_requirement import, added dp_ds.add_data_requirements(dp_model.input_requirement), and removed data.add_dict(data_requirement).
deepmd/utils/data_system.py	Removed data_requirement import, added DataRequirementItem import, modified add_dict method, added add_data_requirements method.
deepmd/tf/common.py	Removed data_requirement global variable and add_data_requirement function.
deepmd/tf/descriptor/descriptor.py	Added DataRequirementItem import, introduced input_requirement property.
deepmd/tf/descriptor/se_a_ebd.py	Removed add_data_requirement import, added DataRequirementItem import, refactored data requirement handling in __init__ and added input_requirement property.
deepmd/tf/descriptor/se_a_ef.py	Removed add_data_requirement import, added DataRequirementItem import, refactored data requirement handling in __init__ and added input_requirement property.
deepmd/tf/entrypoints/train.py	Updated _do_work function to add data requirements to training and validation data objects.
deepmd/tf/fit/dos.py, deepmd/tf/fit/ener.py	Removed add_data_requirement calls, introduced input_requirement property.
deepmd/tf/fit/fitting.py	Added DataRequirementItem import, introduced input_requirement property.
deepmd/tf/loss/dos.py, deepmd/tf/loss/ener.py, deepmd/tf/loss/loss.py, deepmd/tf/loss/tensor.py	Removed add_data_requirement calls, introduced label_requirement property.
deepmd/tf/model/frozen.py, deepmd/tf/model/linear.py, deepmd/tf/model/model.py, deepmd/tf/model/pairtab.py, deepmd/tf/model/pairwise_dprc.py	Added DataRequirementItem import, introduced input_requirement property.
deepmd/tf/train/trainer.py	Removed data_requirement import, added DataRequirementItem import, refactored _build_network method, added data_requirements property.
source/tests/tf/test_data_modifier.py, source/tests/tf/test_data_modifier_shuffle.py	Replaced data_requirement with model.data_requirements.
deepmd/utils/data.py	Added __eq__ and __repr__ methods to DataRequirementItem.
source/tests/tf/test_loss_gf.py, source/tests/tf/test_model_se_a.py, source/tests/tf/test_model_se_a_aparam.py, source/tests/tf/test_model_se_a_fparam.py, source/tests/tf/test_pairwise_dprc.py	Added tests for DataRequirementItem and input requirements.

Assessment against linked issues

Objective	Addressed	Explanation
Refactor data_requirement to not be a global variable (#3522)	✅
Remove line when data_requirement is not a global variable (#3540)	✅

Overall, the changes effectively address the objectives outlined in the linked issues by refactoring the handling of data requirements to eliminate global variables and improve encapsulation within the relevant classes.

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Recent Review Details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between 15db5df and 126295b.

Files selected for processing (6)

• deepmd/utils/data.py (1 hunks)
• source/tests/tf/test_loss_gf.py (2 hunks)
• source/tests/tf/test_model_se_a.py (1 hunks)
• source/tests/tf/test_model_se_a_aparam.py (2 hunks)
• source/tests/tf/test_model_se_a_fparam.py (2 hunks)
• source/tests/tf/test_pairwise_dprc.py (2 hunks)

Files skipped from review due to trivial changes (1)

• source/tests/tf/test_pairwise_dprc.py

Additional comments not posted (8)

source/tests/tf/test_loss_gf.py (2)

8-10: LGTM! The import of DataRequirementItem aligns with the refactoring to handle data requirements locally.

---

32-86: Excellent addition of test_label_requirements. This test method effectively checks the correctness of the label_requirement property, ensuring it meets the new data handling requirements.

source/tests/tf/test_model_se_a_aparam.py (2)

19-21: LGTM! The import of DataRequirementItem is necessary for the new data requirement handling.

---

172-176: Excellent addition of a test to verify the input_requirement for aparam. This ensures that the model's data requirements are correctly implemented and tested.

source/tests/tf/test_model_se_a_fparam.py (2)

19-21: LGTM! The import of DataRequirementItem is necessary for the new data requirement handling.

---

173-180: Excellent addition of a test to verify the input_requirement for fparam. This ensures that the model's data requirements are correctly implemented and tested.

source/tests/tf/test_model_se_a.py (1)

268-270: Good addition of a test to verify the input_requirement for the model. This ensures that the model's data requirements are correctly implemented and tested, even if it expects no specific requirements.

deepmd/utils/data.py (1)

796-797: Review the representation method __repr__.

The __repr__ method provides a clear and concise string representation of the object, which is useful for debugging and logging.

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[coderabbitai]

Actionable comments posted: 3

Outside diff range and nitpick comments (2)

deepmd/tf/model/pairwise_dprc.py (1)

428-435: Well encapsulated data requirement property.

Consider enhancing the docstring to explain what "aparam" represents and why it's necessary for this model, to improve code readability and maintainability.

deepmd/tf/fit/ener.py (1)

936-952: The new input_requirement property effectively encapsulates the data requirements for the model, replacing global variable usage with a more modular approach.

Consider adding documentation or examples on how to use the new input_requirement property effectively in the context of the entire system, ensuring that developers understand the changes and how to integrate them into their workflows.

[codecov]

Codecov Report

Attention: Patch coverage is 75.53957% with 34 lines in your changes missing coverage. Please review.

Project coverage is 82.56%. Comparing base (81b5949) to head (126295b).
Report is 140 commits behind head on devel.

Files	Patch %	Lines
deepmd/tf/model/frozen.py	27.27%	8 Missing ⚠️
deepmd/tf/fit/dos.py	33.33%	6 Missing ⚠️
deepmd/tf/loss/ener.py	80.64%	6 Missing ⚠️
deepmd/tf/descriptor/se_a_ebd.py	42.85%	4 Missing ⚠️
deepmd/tf/loss/dos.py	50.00%	4 Missing ⚠️
deepmd/tf/descriptor/se_a_ef.py	50.00%	3 Missing ⚠️
deepmd/tf/model/linear.py	80.00%	1 Missing ⚠️
deepmd/tf/model/pairtab.py	75.00%	1 Missing ⚠️
deepmd/utils/data.py	83.33%	1 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #3798      +/-   ##
==========================================
- Coverage   82.58%   82.56%   -0.03%     
==========================================
  Files         515      515              
  Lines       48806    48899      +93     
  Branches     2982     2983       +1     
==========================================
+ Hits        40308    40373      +65     
- Misses       7587     7615      +28     
  Partials      911      911              

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[wanghan-iapcm]

please add UT for the data requirement of each model type.

[coderabbitai]

Actionable comments posted: 1