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Files that changed from the base of the PR and between 05132182bcc9dbb73a81622d66e5b726cdcbe594 and 543b050cb2f172e983f1517fcdd601c55b686385.
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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Summary by CodeRabbit
New Features
use_econf_tebdandtype_mapparameters for advanced electronic configuration type embedding.Bug Fixes
Documentation
These updates provide more flexibility and control over electronic configuration type embedding, enhancing the model's configurability and performance.