chore(array-api): implement scatter_sum #4654
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Signed-off-by: Jinzhe Zeng <[email protected]>
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Pull Request Overview
This PR implements a scatter_sum operation using the array-api-extra package to support generalized array APIs. Key changes include:
- Adding the "array-api-extra>=0.5.0" dependency in pyproject.toml.
- Introducing new utility functions xp_ravel and xp_scatter_sum in deepmd/dpmodel/array_api.py with revised handling for various array types.
- Updating deepmd/dpmodel/model/transform_output.py to use xp_scatter_sum instead of a JAX-specific version.
Reviewed Changes
Copilot reviewed 4 out of 4 changed files in this pull request and generated no comments.
| File | Description |
|---|---|
| pyproject.toml | Adds dependency on array-api-extra to support the new scatter_sum functionality. |
| deepmd/dpmodel/array_api.py | Adds xp_ravel and xp_scatter_sum; refines xp_take_along_axis for broader support. |
| deepmd/dpmodel/model/transform_output.py | Replaces JAX-specific scatter_sum with the new, generalized xp_scatter_sum. |
| deepmd/jax/common.py | Removes the now redundant scatter_sum function. |
Comments suppressed due to low confidence (2)
deepmd/dpmodel/array_api.py:90
- [nitpick] Consider renaming the parameter 'input' to avoid shadowing the built-in function and improve clarity, e.g., use 'inp' or 'input_array'.
def xp_scatter_sum(input, dim, index: np.ndarray, src: np.ndarray) -> np.ndarray:
deepmd/dpmodel/array_api.py:90
- Ensure that xp_scatter_sum is covered by unit tests for various array types (e.g., numpy, JAX) to verify its correct behavior across supported array APIs.
def xp_scatter_sum(input, dim, index: np.ndarray, src: np.ndarray) -> np.ndarray:
📝 WalkthroughWalkthroughThis PR extends the array manipulation functionality by updating the Changes
Sequence Diagram(s)sequenceDiagram
participant CO as communicate_extended_output
participant XSS as xp_scatter_sum
participant XR as xp_ravel
participant XTA as xp_take_along_axis
CO->>XSS: Invoke scatter sum for force/virial tensors
XSS->>XR: Flatten input tensor via xp_ravel
XSS->>XTA: Adjust values based on indices via xp_take_along_axis
XSS-->>CO: Return computed tensor
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Address #4649 (comment). This PR depends on array_api_extra.at.
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