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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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Add interface to multi-fitting architecture #3865

Closed ChiahsinChu closed 3 weeks ago

ChiahsinChu commented 3 weeks ago

Add interface to multi-fitting architecture. The fitting nets can be defined in model/fitting_net_dict (Dict). The custom model can be defined by inheriting deepmd.pt.model.model.dp_multi_fitting_model.DPMultiFittingModel.

Summary by CodeRabbit

coderabbitai[bot] commented 3 weeks ago

Walkthrough

This update introduces a comprehensive enhancement to the DeepMD framework by adding support for multi-fitting atomic models. Key changes include the implementation of the DPMultiFittingAtomicModel class, a new function for creating multi-fitting models, and extensive methods for handling atomic predictions, neighbor selections, and serialization. Additionally, various test cases and an example configuration for water modeling have been provided to ensure robustness and usability.

Changes

File Path Change Summary
deepmd/dpmodel/atomic_model/__init__.py Added export for DPMultiFittingAtomicModel.
deepmd/dpmodel/atomic_model/dp_multi_fitting_atomic_model.py Introduced DPMultiFittingAtomicModel class with methods for atomic prediction, serialization, and parameter handling.
deepmd/dpmodel/model/make_multi_fitting_model.py Added make_multi_fitting_model function and CM class for creating multi-fitting models.
deepmd/pt/model/atomic_model/dp_multi_fitting_atomic_model.py Introduced DPMultiFittingAtomicModel class with methods for fitting nets, descriptors, and atomic modeling parameters.
deepmd/pt/model/model/__init__.py Added get_multi_fitting_model function and updated get_model function to support multi-fitting models. Exported make_multi_fitting_model.
deepmd/pt/model/model/make_multi_fitting_model.py Added make_multi_fitting_model function and CM class with methods for multi-fitting model functionalities.
deepmd/pt/model/model/multi_fitting_test_model.py Introduced MultiFittingTestModel class for testing multi-fitting models with methods for model output definition and forward computation.
examples/water/multi_fitting/input.json Added a model configuration file for multi-fitting scenario targeting water modeling.
source/tests/pt/model/test_dp_multi_fitting_atomic_model.py Added test cases for integration of atomic models, ensuring model consistency and JIT compilation using Torch.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant ModelFactory
    participant DPMultiFittingAtomicModel
    participant CM

    User->>ModelFactory: Request multi-fitting model creation
    ModelFactory->>DPMultiFittingAtomicModel: Initialize atomic model
    ModelFactory->>CM: Generate fitting model
    CM->>DPMultiFittingAtomicModel: Utilize atomic model methods
    User->>CM: Interact with fitting model (e.g., forward pass)
    CM->>User: Return model output

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codecov[bot] commented 3 weeks ago

Codecov Report

Attention: Patch coverage is 44.47761% with 372 lines in your changes missing coverage. Please review.

Project coverage is 82.16%. Comparing base (6d378f4) to head (ce6ab78).

Files Patch % Lines
deepmd/dpmodel/model/make_multi_fitting_model.py 0.00% 129 Missing :warning:
deepmd/pt/model/model/multi_fitting_test_model.py 17.39% 76 Missing :warning:
deepmd/pt/model/model/make_multi_fitting_model.py 50.66% 74 Missing :warning:
deepmd/pt/model/model/__init__.py 14.63% 35 Missing :warning:
...odel/atomic_model/dp_multi_fitting_atomic_model.py 68.88% 28 Missing :warning:
...odel/atomic_model/dp_multi_fitting_atomic_model.py 86.46% 18 Missing :warning:
deepmd/dpmodel/model/dp_multi_fitting_model.py 0.00% 11 Missing :warning:
deepmd/pt/train/training.py 50.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3865 +/- ## ========================================== - Coverage 82.66% 82.16% -0.51% ========================================== Files 517 524 +7 Lines 49725 50393 +668 Branches 2986 2984 -2 ========================================== + Hits 41107 41403 +296 - Misses 7708 8080 +372 Partials 910 910 ```

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