feat(pt/tf/dp): support econf type embedding

[iProzd]

Summary by CodeRabbit

• New Features

  • Introduced use_econf_tebd and type_map parameters for advanced electronic configuration type embedding.
  • Enhanced serialization to support new parameters.

• Bug Fixes

  • Improved handling of type embedding configurations to ensure consistency.

• Documentation

  • Updated documentation to include new parameters and their usage.

These updates provide more flexibility and control over electronic configuration type embedding, enhancing the model's configurability and performance.

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Commits

Files that changed from the base of the PR and between 0513218 and 543b050.

Walkthrough

This update introduces support for electronic configuration type embedding (econf_tebd) across various modules in the deepmd library. Key changes include adding use_econf_tebd and type_map parameters to constructors, modifying serialization methods to handle these new parameters, and updating logic to conditionally compute embeddings based on use_econf_tebd. These enhancements allow for more flexible and detailed atom type embeddings, improving the model's capability to handle diverse atomic configurations.

Changes

File Path	Change Summary
deepmd/dpmodel/descriptor/dpa2.py	Added use_econf_tebd and type_map parameters to the constructor and serialization methods.
deepmd/pt/model/descriptor/dpa1.py	Introduced use_econf_tebd and type_map parameters to the constructor and updated the TypeEmbedNet instantiation and serialization methods.
deepmd/dpmodel/utils/type_embed.py	Added use_econf_tebd and type_map parameters to TypeEmbedNet class and updated logic for embedding computation and serialization.
deepmd/pt/model/model/__init__.py	Added conditions to handle type_map when use_econf_tebd is True in get_zbl_model and get_standard_model functions.
deepmd/pt/model/network/network.py	Enhanced TypeEmbedNet and TypeEmbedNetConsistent classes to include use_econf_tebd and type_map parameters, updating initialization and serialization logic.
deepmd/tf/descriptor/se_atten.py	Updated DescrptDPA1Compat class to include use_econf_tebd and type_map parameters, and modified serialization methods.
deepmd/tf/model/model.py	Added logic to handle use_econf_tebd and type_map in the Model class constructor.
deepmd/tf/model/pairwise_dprc.py	Updated PairwiseDPRC class constructor to handle use_econf_tebd in type_embedding.
deepmd/tf/utils/type_embed.py	Enhanced TypeEmbedNet class to include use_econf_tebd and type_map parameters, updating initialization, build, and serialization methods.
deepmd/utils/argcheck.py	Added use_econf_tebd argument to type_embedding_args, descrpt_se_atten_args, and descrpt_dpa2_args functions.

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[coderabbitai]

Actionable comments posted: 8

Out of diff range and nitpick comments (2)

deepmd/tf/utils/type_embed.py (1)

103-107: Add documentation for the new parameters.

The new parameters use_econf_tebd and type_map are documented correctly. Ensure that the documentation is consistent with the rest of the project.

deepmd/pt/model/descriptor/dpa1.py (1)

175-179: Document the default values for use_econf_tebd and type_map.

For better clarity, mention the default values of use_econf_tebd and type_map in the docstring.

[codecov]

Codecov Report

Attention: Patch coverage is 94.80519% with 4 lines in your changes are missing coverage. Please review.

Project coverage is 82.50%. Comparing base (2bf0769) to head (543b050).

Files	Patch %	Lines
deepmd/pt/model/model/__init__.py	50.00%	2 Missing ⚠️
deepmd/tf/model/model.py	50.00%	1 Missing ⚠️
deepmd/tf/model/pairwise_dprc.py	50.00%	1 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #3781      +/-   ##
==========================================
+ Coverage   82.49%   82.50%   +0.01%     
==========================================
  Files         515      515              
  Lines       48642    48712      +70     
  Branches     2980     2980              
==========================================
+ Hits        40126    40192      +66     
- Misses       7605     7609       +4     
  Partials      911      911              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[coderabbitai]

Actionable comments posted: 8

[coderabbitai]

Actionable comments posted: 2