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Files that changed from the base of the PR and between f17f40f51471a4d66d47f9b790d889116fb806a1 and e22333646bcc72b4517c87605834ad28747dd83b.
The recent updates focus on enhancing the deepmd
module by refining documentation, optimizing imports, and enriching class functionalities. These changes aim to improve clarity, functionality, and compatibility within the module, including method descriptions, class replacements, and support for new modes and functionalities.
Files | Summary of Changes |
---|---|
deepmd/pt/model/descriptor/dpa2.py |
- Introduces DescrptDPA2 class for DPA-2 descriptor functionality.- Adds properties dim_out and dim_emb .- Updates imports and includes new modules and classes. |
deepmd/pt/model/descriptor/repformers.py |
- Replaces SimpleLinear with MLPLayer .- Updates se_repformer class parameters and forward method implementation. |
deepmd/utils/argcheck.py |
- Adds env_protection argument with optional default value and updates related functions' documentation. |
doc/model/dpa2.md |
- Expands supported backends for DPA-2 descriptor to include DP in addition to PyTorch. - Updates model references and training examples. |
source/tests/common/dpmodel/test_descriptor_dpa2.py ,source/tests/consistent/descriptor/test_dpa2.py |
- Introduces test classes and methods to validate DescrptDPA2 functionality across different frameworks.- Adds setups for testing various scenarios and defining tolerances. |
This summary condenses the changes across different files for a more concise overview.
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Summary by CodeRabbit
New Features
DescrptDPA2
implementing DPA-2 functionality for computing descriptors and representations based on input coordinates and atom types.Documentation
Tests
DescrptDPA2
class in different frameworks like TensorFlow, PyTorch, and DeepMD to cover various parameters and configurations.DescrptDPA2
descriptor class for deep learning models in the test case classTestDescrptDPA2
.